Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_carbontetrachloride.com Output=isavuconazole_2113413_PW6B95D3_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-97310.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 97312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 2-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23267 5.3278 7.76413 F -0.16744 7.34613 1.44808 F 3.06061 10.11467 4.83284 O 2.79307 5.89937 5.09923 H 1.83919 5.73554 5.08435 N 4.78964 6.2553 1.47745 N 4.77344 8.24938 2.54277 N 4.7107 7.23183 3.43082 N 1.92626 7.69826 8.77806 N -0.17192 9.20611 15.9092 C 4.82409 7.60974 1.39354 C 4.70645 6.05563 2.77293 C 4.48306 7.50037 4.8232 C 2.99929 7.29382 5.1916 C 2.09462 8.06316 4.17156 C 1.31023 7.35106 3.26486 C 0.583 8.0418 2.31164 C 0.54927 9.43783 2.29193 C 1.3701 10.09067 3.16874 C 2.15551 9.44895 4.0711 C 2.64719 7.8156 6.51728 C 2.26356 7.0963 7.63701 C 1.75889 5.48605 9.38558 C 1.65294 6.82002 9.75735 C 1.26445 7.30976 11.08585 C 1.0745 6.44093 12.16304 C 0.70507 6.92447 13.40389 C 0.51986 8.29726 13.58826 C 0.71121 9.17421 12.51711 C 1.08049 8.68136 11.27987 C 0.13806 8.80013 14.86934 H 4.89488 8.13909 0.45771 H 4.64344 5.1075 3.27975 H 1.31402 6.27202 3.22615 H -0.16697 9.9402 1.65082 H 2.66063 8.88847 6.64633 H 1.57136 4.61339 9.98922 H 1.22277 5.37633 12.04076 H 0.56074 6.2486 14.235 H 0.56813 10.2357 12.6633 H 1.23186 9.34936 10.44421 H 4.77698 8.52762 5.00931 H 5.07911 6.82423 5.43583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7733 estimate D2E/DX2 ! ! R2 R(1,23) 1.6967 estimate D2E/DX2 ! ! R3 R(2,17) 1.339 estimate D2E/DX2 ! ! R4 R(3,20) 1.3574 estimate D2E/DX2 ! ! R5 R(4,5) 0.968 estimate D2E/DX2 ! ! R6 R(4,14) 1.4126 estimate D2E/DX2 ! ! R7 R(6,11) 1.3575 estimate D2E/DX2 ! ! R8 R(6,12) 1.3134 estimate D2E/DX2 ! ! R9 R(7,8) 1.352 estimate D2E/DX2 ! ! R10 R(7,11) 1.3162 estimate D2E/DX2 ! ! R11 R(8,12) 1.3477 estimate D2E/DX2 ! ! R12 R(8,13) 1.4362 estimate D2E/DX2 ! ! R13 R(9,22) 1.3335 estimate D2E/DX2 ! ! R14 R(9,24) 1.3435 estimate D2E/DX2 ! ! R15 R(10,31) 1.1585 estimate D2E/DX2 ! ! R16 R(11,32) 1.0775 estimate D2E/DX2 ! ! R17 R(12,33) 1.0769 estimate D2E/DX2 ! ! R18 R(13,14) 1.5427 estimate D2E/DX2 ! ! R19 R(13,42) 1.0846 estimate D2E/DX2 ! ! R20 R(13,43) 1.0898 estimate D2E/DX2 ! ! R21 R(14,15) 1.5655 estimate D2E/DX2 ! ! R22 R(14,21) 1.4675 estimate D2E/DX2 ! ! R23 R(15,16) 1.3944 estimate D2E/DX2 ! ! R24 R(15,20) 1.3908 estimate D2E/DX2 ! ! R25 R(16,17) 1.3837 estimate D2E/DX2 ! ! R26 R(16,34) 1.0797 estimate D2E/DX2 ! ! R27 R(17,18) 1.3966 estimate D2E/DX2 ! ! R28 R(18,19) 1.367 estimate D2E/DX2 ! ! R29 R(18,35) 1.0846 estimate D2E/DX2 ! ! R30 R(19,20) 1.3575 estimate D2E/DX2 ! ! R31 R(21,22) 1.385 estimate D2E/DX2 ! ! R32 R(21,36) 1.0807 estimate D2E/DX2 ! ! R33 R(23,24) 1.3889 estimate D2E/DX2 ! ! R34 R(23,37) 1.0775 estimate D2E/DX2 ! ! R35 R(24,25) 1.4682 estimate D2E/DX2 ! ! R36 R(25,26) 1.3969 estimate D2E/DX2 ! ! R37 R(25,30) 1.3974 estimate D2E/DX2 ! ! R38 R(26,27) 1.382 estimate D2E/DX2 ! ! R39 R(26,38) 1.0818 estimate D2E/DX2 ! ! R40 R(27,28) 1.3975 estimate D2E/DX2 ! ! R41 R(27,39) 1.0809 estimate D2E/DX2 ! ! R42 R(28,29) 1.3975 estimate D2E/DX2 ! ! R43 R(28,31) 1.4282 estimate D2E/DX2 ! ! R44 R(29,30) 1.382 estimate D2E/DX2 ! ! R45 R(29,40) 1.081 estimate D2E/DX2 ! ! R46 R(30,41) 1.0805 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8742 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.1761 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.372 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0952 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.6548 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.2263 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.491 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.3397 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4633 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0612 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4742 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4028 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9939 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6032 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.0342 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.4888 estimate D2E/DX2 ! ! A17 A(8,13,43) 110.0165 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2727 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.9818 estimate D2E/DX2 ! ! A20 A(42,13,43) 110.0556 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8895 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.9862 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0252 estimate D2E/DX2 ! ! A24 A(13,14,15) 109.5362 estimate D2E/DX2 ! ! A25 A(13,14,21) 113.5078 estimate D2E/DX2 ! ! A26 A(15,14,21) 105.9748 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.8525 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.76 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.1115 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.2514 estimate D2E/DX2 ! ! A31 A(15,16,34) 122.1186 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4266 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.6519 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.7832 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.4277 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9896 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.1619 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6725 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.2287 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.511 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.7993 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5837 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.742 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2497 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.9907 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.6092 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.499 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.8312 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5124 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5598 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9252 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6599 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.691 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6453 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7534 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1996 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0469 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7369 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4167 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8445 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8403 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4827 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6768 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.813 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9765 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.2104 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9327 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6298 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.4374 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6296 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7501 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.899 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9824 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.0967 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.1032 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.3082 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1451 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -164.9337 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -46.7309 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.508 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2624 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.8508 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8518 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.2275 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9284 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.6792 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4143 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1812 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1823 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8929 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.9381 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.1371 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 98.6695 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.0197 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -141.8512 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2467 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.064 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.2325 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.4901 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.8268 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.747 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9239 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.421 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.7599 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -167.976 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5484 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2707 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -48.9454 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.2676 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.4485 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 71.3354 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.7431 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.6552 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 110.6059 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.3061 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -126.5866 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 59.5014 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 5.4414 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.9455 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -113.1288 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 68.4843 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 126.617 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -51.7699 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -175.7925 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -1.0577 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.78 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 172.9547 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.0035 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 179.3299 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -170.953 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 5.3733 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9177 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -4.1855 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.1526 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1152 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -177.9412 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.7021 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 6.3741 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -168.9826 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.6991 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.4282 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.0728 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -3.1288 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 5.2496 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -177.7932 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3326 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.6246 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.6683 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9512 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.735 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5479 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.8152 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.1293 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 5.9351 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -174.1204 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8142 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.6978 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2412 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.2468 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8196 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1459 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2344 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8001 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0778 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9012 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.4181 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4053 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0952 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9995 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.7296 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1757 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1018 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9364 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9932 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0313 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0646 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9705 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8969 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.068 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232672 5.327795 7.764129 2 9 0 -0.167440 7.346127 1.448081 3 9 0 3.060614 10.114670 4.832842 4 8 0 2.793072 5.899374 5.099229 5 1 0 1.839188 5.735541 5.084351 6 7 0 4.789637 6.255296 1.477453 7 7 0 4.773436 8.249377 2.542768 8 7 0 4.710695 7.231826 3.430816 9 7 0 1.926260 7.698256 8.778063 10 7 0 -0.171916 9.206107 15.909198 11 6 0 4.824086 7.609741 1.393542 12 6 0 4.706448 6.055631 2.772930 13 6 0 4.483058 7.500373 4.823196 14 6 0 2.999290 7.293818 5.191599 15 6 0 2.094619 8.063164 4.171557 16 6 0 1.310225 7.351058 3.264859 17 6 0 0.582996 8.041804 2.311644 18 6 0 0.549273 9.437828 2.291933 19 6 0 1.370096 10.090671 3.168737 20 6 0 2.155514 9.448954 4.071097 21 6 0 2.647191 7.815596 6.517276 22 6 0 2.263558 7.096303 7.637008 23 6 0 1.758891 5.486047 9.385583 24 6 0 1.652944 6.820020 9.757347 25 6 0 1.264445 7.309761 11.085853 26 6 0 1.074504 6.440928 12.163044 27 6 0 0.705065 6.924466 13.403894 28 6 0 0.519857 8.297265 13.588258 29 6 0 0.711207 9.174208 12.517107 30 6 0 1.080495 8.681363 11.279869 31 6 0 0.138064 8.800125 14.869337 32 1 0 4.894879 8.139092 0.457714 33 1 0 4.643435 5.107502 3.279747 34 1 0 1.314023 6.272016 3.226152 35 1 0 -0.166970 9.940196 1.650816 36 1 0 2.660625 8.888471 6.646331 37 1 0 1.571363 4.613392 9.989223 38 1 0 1.222767 5.376327 12.040762 39 1 0 0.560742 6.248604 14.235004 40 1 0 0.568134 10.235698 12.663300 41 1 0 1.231865 9.349355 10.444207 42 1 0 4.776982 8.527624 5.009312 43 1 0 5.079112 6.824234 5.435833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051714 0.000000 3 F 5.673809 5.435234 0.000000 4 O 2.782525 4.918191 4.232170 0.000000 5 H 2.739032 4.454549 4.553231 0.967966 0.000000 6 N 6.849863 5.075765 5.398419 4.150929 4.688817 7 N 6.500287 5.140667 3.414310 3.997480 4.624806 8 N 5.342615 5.266925 3.605445 2.869897 3.635739 9 N 2.596350 7.631265 4.763463 4.185828 4.183699 10 N 9.336246 14.580242 11.574126 11.686790 11.544119 11 C 7.246177 4.998780 4.605788 4.558782 5.103363 12 C 5.617952 5.213002 4.840228 3.016138 3.696797 13 C 4.293416 5.748245 2.976237 2.344236 3.189496 14 C 3.327290 4.903554 2.844235 1.412633 1.945653 15 C 4.517508 3.612253 2.362016 2.455687 2.513218 16 C 5.018758 2.341837 3.627669 2.769681 2.490030 17 C 6.310061 1.338978 4.097780 4.152719 3.819001 18 C 7.047775 2.366638 3.636092 5.043432 4.813357 19 C 6.674328 3.585693 2.372272 4.828937 4.780877 20 C 5.534292 4.086344 1.357438 3.750074 3.862147 21 C 2.813472 5.817155 2.879927 2.388314 2.651937 22 C 1.773340 6.653945 4.196330 2.855407 2.923666 23 C 1.696651 8.377027 6.621638 4.428679 4.309210 24 C 2.556509 8.522587 6.089910 4.883190 4.800799 25 C 3.987418 9.743627 7.084764 6.337630 6.231093 26 C 4.683041 10.824613 8.436402 7.290010 7.154733 27 C 6.057218 11.995021 9.443990 8.624271 8.480246 28 C 6.758104 12.196759 9.296005 9.109391 8.978836 29 C 6.300837 11.253321 8.090248 8.371596 8.266960 30 C 4.993431 10.000213 6.894882 6.990901 6.902023 31 C 8.180980 13.503242 10.535680 10.531782 10.393818 32 H 8.268884 5.218879 5.138986 5.565752 6.043184 33 H 5.096076 5.613462 5.476236 2.713194 3.393351 34 H 4.725326 2.551467 4.516417 2.415547 2.004123 35 H 8.025280 2.601979 4.535750 6.081253 5.787310 36 H 3.756465 6.115438 2.225376 3.368348 3.613241 37 H 2.428733 9.134680 7.685714 5.201765 5.038722 38 H 4.394525 10.863594 8.819506 7.136128 6.992901 39 H 6.746515 12.854579 10.468834 9.411038 9.253762 40 H 7.131625 11.604819 8.218466 8.998290 8.905474 41 H 4.935319 9.322085 5.951256 6.550460 6.492807 42 H 4.929649 6.206900 2.344307 3.294189 4.053639 43 H 3.970203 6.610662 3.907032 2.488905 3.435971 6 7 8 9 10 6 N 0.000000 7 N 2.260867 0.000000 8 N 2.185285 1.352027 0.000000 9 N 7.973705 6.876703 6.046791 0.000000 10 N 15.543473 14.284022 13.544286 7.584790 0.000000 11 C 1.357479 1.316214 2.075130 7.933245 15.434140 12 C 1.313411 2.206804 1.347689 6.818305 14.362642 13 C 3.583044 2.417784 1.436196 4.713528 12.144042 14 C 4.251911 3.328212 2.456238 3.765327 11.339326 15 C 4.217784 3.140651 2.843180 4.624003 12.008985 16 C 4.062244 3.649962 3.406604 5.558369 12.865351 17 C 4.645785 4.201939 4.352759 6.613392 13.668174 18 C 5.364007 4.395326 4.845713 6.855077 13.638318 19 C 5.409603 3.919812 4.404689 6.123521 12.863887 20 C 4.885186 3.260106 3.443046 5.027229 12.067168 21 C 5.694245 4.528333 3.758334 2.375851 9.903993 22 C 6.710327 5.794855 4.868151 1.333463 8.877609 23 C 8.503863 7.971674 6.871691 2.300209 7.753993 24 C 8.872114 7.989411 7.038780 1.343502 6.846079 25 C 10.288840 9.283329 8.395374 2.432041 5.378096 26 C 11.314527 10.464334 9.492060 3.710048 4.820109 27 C 12.624243 11.673521 10.751829 4.846481 3.500218 28 C 13.002779 11.836303 11.039561 5.047252 2.586756 29 C 12.125494 10.809461 10.115801 4.199433 3.505311 30 C 10.757829 9.495334 8.768531 2.817952 4.824373 31 C 14.403328 13.180831 12.418063 6.443243 1.158542 32 H 2.144675 2.091497 3.113903 8.845069 16.295990 33 H 2.141745 3.229770 2.130751 6.657817 14.124065 34 H 3.890774 4.042834 3.535605 5.764782 13.102540 35 H 6.178713 5.297363 5.856218 7.759224 14.277268 36 H 6.179288 4.659575 4.157739 2.549546 9.691485 37 H 9.246803 8.883881 7.728150 3.333054 7.692734 38 H 11.183856 10.539144 9.473103 4.065890 5.619355 39 H 13.440190 12.588021 11.615477 5.808987 3.476570 40 H 12.601106 11.138007 10.555701 4.835099 3.484765 41 H 10.130825 8.728426 8.110107 2.446293 5.644223 42 H 4.199722 2.482191 2.043315 4.797703 11.989973 43 H 4.009521 3.239490 2.078931 4.677060 11.955668 11 12 13 14 15 11 C 0.000000 12 C 2.081300 0.000000 13 C 3.448302 2.518089 0.000000 14 C 4.225509 3.208965 1.542710 0.000000 15 C 3.920835 3.578826 2.538899 1.565506 0.000000 16 C 3.989482 3.668032 3.538019 2.562917 1.394443 17 C 4.360784 4.600057 4.670281 3.833028 2.396818 18 C 4.735297 5.380773 5.063170 4.359751 2.794778 19 C 4.608294 5.250662 4.374633 3.816888 2.375156 20 C 4.203960 4.439273 3.127312 2.571399 1.390760 21 C 5.570808 4.621487 2.517872 1.467530 2.422607 22 C 6.767628 5.541657 3.606521 2.561316 3.601765 23 C 8.819196 7.262210 5.682778 4.732455 5.825831 24 C 8.979590 7.660957 5.728723 4.783637 5.739472 25 C 10.329662 9.084323 7.043911 6.144280 7.004591 26 C 11.463318 10.075401 8.161742 7.282394 8.218038 27 C 12.715522 11.392249 9.393257 8.534734 9.405506 28 C 12.950296 11.812019 9.652373 8.812399 9.550337 29 C 11.962317 10.983463 8.730684 7.901535 8.532084 30 C 10.625550 9.613013 7.393294 6.532541 7.206852 31 C 14.316874 13.218375 11.022399 10.203636 10.900170 32 H 1.077496 3.120343 4.431139 5.168889 4.651865 33 H 3.138727 1.076932 2.851980 3.337419 4.003464 34 H 4.179535 3.429399 3.755289 2.783377 2.170560 35 H 5.514331 6.332392 6.135103 5.437432 3.871972 36 H 5.823015 5.216667 2.927781 2.184916 2.669457 37 H 9.666646 7.998981 6.595488 5.678103 6.783801 38 H 11.459534 9.924223 8.199654 7.331019 8.360838 39 H 13.598968 12.190294 10.272956 9.424551 10.340134 40 H 12.329486 11.507303 9.180189 8.389964 8.897177 41 H 9.891655 9.042668 6.751648 5.910915 6.461019 42 H 3.730753 3.334236 1.084562 2.171565 2.848268 43 H 4.125794 2.796548 1.089848 2.146117 3.469948 16 17 18 19 20 16 C 0.000000 17 C 1.383695 0.000000 18 C 2.424921 1.396570 0.000000 19 C 2.741952 2.356266 1.367019 0.000000 20 C 2.401187 2.747464 2.396989 1.357548 0.000000 21 C 3.547040 4.690353 4.988629 4.244956 2.982180 22 C 4.482123 5.663723 6.082051 5.452519 4.273448 23 C 6.414268 7.612834 8.209727 7.746154 6.641212 24 C 6.523179 7.620764 7.987704 7.361178 6.284689 25 C 7.821237 8.831025 9.075967 8.391981 7.387622 26 C 8.947715 9.992721 10.329381 9.711105 8.700368 27 C 10.166033 11.149052 11.393724 10.734317 9.776397 28 C 10.396757 11.279684 11.353797 10.606867 9.725128 29 C 9.449169 10.268897 10.229853 9.416266 8.573015 30 C 8.127907 9.004754 9.035343 8.237747 7.328796 31 C 11.753198 12.588434 12.600272 11.835855 11.004230 32 H 4.620693 4.694556 4.892378 4.856171 4.719788 33 H 4.017966 5.102403 6.040667 5.963141 5.065984 34 H 1.079743 2.121998 3.388211 3.819498 3.393372 35 H 3.389819 2.145468 1.084624 2.165479 3.390134 36 H 3.952413 4.880871 4.870358 3.899283 2.683488 37 H 7.264990 8.466174 9.141560 8.749864 7.664731 38 H 8.995759 10.107908 10.582488 10.047864 8.998437 39 H 11.050847 12.057470 12.361562 11.742180 10.774532 40 H 9.859135 10.581596 10.402029 9.529475 8.772952 41 H 7.452675 8.262524 8.181279 7.314446 6.440464 42 H 4.055346 5.010285 5.107460 4.175848 2.932779 43 H 4.381231 5.608751 6.102001 5.437475 4.159217 21 22 23 24 25 21 C 0.000000 22 C 1.385047 0.000000 23 C 3.800403 2.430047 0.000000 24 C 3.532387 2.223740 1.388855 0.000000 25 C 4.799974 3.596988 2.541914 1.468232 0.000000 26 C 6.019780 4.725290 3.015704 2.503134 1.396885 27 C 7.210511 5.976236 4.396183 3.769176 2.415507 28 C 7.399753 6.316659 5.205826 4.259345 2.791345 29 C 6.449173 5.526559 4.950416 3.747712 2.414689 30 C 5.087866 4.145177 3.776054 2.471916 1.397416 31 C 8.776214 7.728345 6.609217 5.687541 4.219558 32 H 6.471093 7.717093 9.827508 9.936462 11.261669 33 H 4.669085 5.348352 6.763514 7.337238 8.786513 34 H 3.871882 4.586580 6.225291 6.562902 7.928069 35 H 6.009647 7.059015 9.130991 8.874876 9.898892 36 H 1.080693 2.085898 4.460170 3.869410 4.914367 37 H 4.844165 3.489541 1.077532 2.220277 2.926978 38 H 6.203863 4.840931 2.710986 2.735560 2.156793 39 H 8.146905 6.866712 5.053112 4.644226 3.396823 40 H 6.924809 6.163917 5.892412 4.613917 3.396218 41 H 4.447061 3.744463 4.040246 2.654547 2.138391 42 H 2.704986 3.907783 6.124689 5.934590 7.123585 43 H 2.840169 3.584207 5.330585 5.514901 6.834482 26 27 28 29 30 26 C 0.000000 27 C 1.382029 0.000000 28 C 2.405173 1.397451 0.000000 29 C 2.779958 2.418216 1.397501 0.000000 30 C 2.408232 2.781927 2.406347 1.382038 0.000000 31 C 3.710357 2.446857 1.428215 2.449779 3.713026 32 H 12.429553 13.661385 13.841135 12.806387 11.487499 33 H 9.665829 11.014103 11.551791 10.831867 9.458804 34 H 8.941697 10.216798 10.587992 9.752331 8.409628 35 H 11.148680 12.165111 12.069527 10.928596 9.790786 36 H 6.240222 7.303847 7.288536 6.192567 4.899937 37 H 2.883098 4.213254 5.256390 5.284989 4.295941 38 H 1.081809 2.126706 3.379453 3.861670 3.394475 39 H 2.143352 1.080908 2.148712 3.396022 3.862808 40 H 3.860951 3.395804 2.148348 1.081020 2.142977 41 H 3.382028 3.862299 3.391004 2.144452 1.080489 42 H 8.320969 9.466765 9.579900 8.562452 7.280628 43 H 7.838315 9.090233 9.456144 8.645543 7.320562 31 32 33 34 35 31 C 0.000000 32 H 15.190758 0.000000 33 H 12.971215 4.149413 0.000000 34 H 11.972384 4.896198 3.527598 0.000000 35 H 13.271100 5.503615 7.010588 4.258001 0.000000 36 H 8.601683 6.622118 5.437017 4.511851 5.835802 37 H 6.587761 10.692333 7.395866 6.968241 10.046177 38 H 4.571631 12.461311 9.408965 8.860470 11.432902 39 H 2.662948 14.566139 11.746836 11.034618 13.134657 40 H 2.666914 13.118415 11.443668 10.262889 11.040947 41 H 4.591278 10.705720 8.997867 7.847107 8.923540 42 H 10.900179 4.569672 3.834901 4.501057 6.141459 43 H 10.830932 5.152132 2.790285 4.400401 7.180317 36 37 38 39 40 36 H 0.000000 37 H 5.535135 0.000000 38 H 6.595641 2.216394 0.000000 39 H 8.304599 4.660679 2.452314 0.000000 40 H 6.511333 6.306146 4.942629 4.285700 0.000000 41 H 4.083826 4.769865 4.281825 4.943198 2.480023 42 H 2.699816 7.099065 8.485541 10.396346 8.900306 43 H 3.402273 6.158367 7.784145 9.908200 9.177325 41 42 43 41 H 0.000000 42 H 6.540732 0.000000 43 H 6.801570 1.781780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392423 0.0583594 0.0556532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.3526184308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2824.3173142061 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.80D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3313 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3302 225. Error on total polarization charges = 0.00575 SCF Done: E(RPW6B95D3) = -1756.79108516 A.U. after 20 cycles NFock= 20 Conv=0.74D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33271 -24.90145 -24.90132 -19.36620 -14.57271 Alpha occ. eigenvalues -- -14.51518 -14.50513 -14.49017 -14.47186 -10.42451 Alpha occ. eigenvalues -- -10.41171 -10.40206 -10.39604 -10.38869 -10.38385 Alpha occ. eigenvalues -- -10.37529 -10.37450 -10.37143 -10.36945 -10.35881 Alpha occ. eigenvalues -- -10.35672 -10.35346 -10.35271 -10.34760 -10.34587 Alpha occ. eigenvalues -- -10.34416 -10.33778 -10.32914 -10.32314 -10.30747 Alpha occ. eigenvalues -- -8.11915 -6.05576 -6.05228 -6.05001 -1.26359 Alpha occ. eigenvalues -- -1.25822 -1.11932 -1.10794 -1.03124 -0.94616 Alpha occ. eigenvalues -- -0.94082 -0.91882 -0.90454 -0.87852 -0.86417 Alpha occ. eigenvalues -- -0.86247 -0.83612 -0.80430 -0.80208 -0.77837 Alpha occ. eigenvalues -- -0.77150 -0.74662 -0.69731 -0.68682 -0.66086 Alpha occ. eigenvalues -- -0.65756 -0.64303 -0.63750 -0.62696 -0.61676 Alpha occ. eigenvalues -- -0.60228 -0.59359 -0.57732 -0.56801 -0.56056 Alpha occ. eigenvalues -- -0.55003 -0.54251 -0.52894 -0.52308 -0.51640 Alpha occ. eigenvalues -- -0.50141 -0.49357 -0.48985 -0.48460 -0.48143 Alpha occ. eigenvalues -- -0.47487 -0.46744 -0.46442 -0.45892 -0.45593 Alpha occ. eigenvalues -- -0.44893 -0.44592 -0.43956 -0.43534 -0.43250 Alpha occ. eigenvalues -- -0.42712 -0.41091 -0.40633 -0.39831 -0.39247 Alpha occ. eigenvalues -- -0.38787 -0.38597 -0.38182 -0.37190 -0.35695 Alpha occ. eigenvalues -- -0.34991 -0.34506 -0.33926 -0.33199 -0.32600 Alpha occ. eigenvalues -- -0.30795 -0.29818 -0.29787 -0.28398 -0.27812 Alpha occ. eigenvalues -- -0.27208 -0.25331 -0.19786 Alpha virt. eigenvalues -- -0.15472 -0.07106 -0.02377 -0.01388 0.00391 Alpha virt. eigenvalues -- 0.00898 0.01444 0.01620 0.03972 0.04174 Alpha virt. eigenvalues -- 0.06151 0.06768 0.08255 0.10442 0.10806 Alpha virt. eigenvalues -- 0.11029 0.11783 0.12790 0.14231 0.14450 Alpha virt. eigenvalues -- 0.15003 0.15428 0.15985 0.16992 0.17263 Alpha virt. eigenvalues -- 0.17885 0.18022 0.18154 0.18818 0.19525 Alpha virt. eigenvalues -- 0.20095 0.20854 0.21099 0.22315 0.22816 Alpha virt. eigenvalues -- 0.23766 0.24406 0.25449 0.26136 0.27494 Alpha virt. eigenvalues -- 0.27877 0.29014 0.29933 0.30435 0.31341 Alpha virt. eigenvalues -- 0.32533 0.33169 0.34387 0.35002 0.35590 Alpha virt. eigenvalues -- 0.36521 0.37429 0.39173 0.40593 0.41107 Alpha virt. eigenvalues -- 0.41915 0.44050 0.44890 0.45388 0.46839 Alpha virt. eigenvalues -- 0.47865 0.48693 0.49563 0.49820 0.50224 Alpha virt. eigenvalues -- 0.50545 0.51619 0.52426 0.53080 0.53308 Alpha virt. eigenvalues -- 0.53739 0.54453 0.54869 0.55268 0.55837 Alpha virt. eigenvalues -- 0.56225 0.56563 0.57171 0.57684 0.57805 Alpha virt. eigenvalues -- 0.58648 0.59402 0.59869 0.60195 0.60357 Alpha virt. eigenvalues -- 0.61298 0.61574 0.62631 0.62653 0.63136 Alpha virt. eigenvalues -- 0.64109 0.64500 0.65239 0.66412 0.66702 Alpha virt. eigenvalues -- 0.67059 0.67274 0.67420 0.68006 0.68927 Alpha virt. eigenvalues -- 0.70706 0.70881 0.71583 0.71826 0.72832 Alpha virt. eigenvalues -- 0.73039 0.73113 0.73926 0.74992 0.76137 Alpha virt. eigenvalues -- 0.76739 0.77065 0.77458 0.77862 0.78660 Alpha virt. eigenvalues -- 0.78970 0.79234 0.79938 0.80144 0.81098 Alpha virt. eigenvalues -- 0.82123 0.82706 0.83119 0.83589 0.84433 Alpha virt. eigenvalues -- 0.84739 0.85073 0.85821 0.86314 0.86951 Alpha virt. eigenvalues -- 0.87271 0.87949 0.88598 0.88777 0.89101 Alpha virt. eigenvalues -- 0.90101 0.90367 0.90753 0.91578 0.92852 Alpha virt. eigenvalues -- 0.93290 0.94017 0.94601 0.95359 0.96341 Alpha virt. eigenvalues -- 0.97641 0.98990 0.99213 1.00413 1.01406 Alpha virt. eigenvalues -- 1.01798 1.03117 1.04463 1.05102 1.06280 Alpha virt. eigenvalues -- 1.07709 1.10183 1.10711 1.11801 1.13124 Alpha virt. eigenvalues -- 1.13415 1.15641 1.16347 1.17150 1.18100 Alpha virt. eigenvalues -- 1.19527 1.21229 1.21898 1.22508 1.22962 Alpha virt. eigenvalues -- 1.23713 1.24519 1.24993 1.25466 1.27062 Alpha virt. eigenvalues -- 1.27967 1.29254 1.30051 1.30596 1.31463 Alpha virt. eigenvalues -- 1.32087 1.33829 1.34942 1.35862 1.36085 Alpha virt. eigenvalues -- 1.36224 1.36907 1.37170 1.37760 1.38408 Alpha virt. eigenvalues -- 1.39098 1.40475 1.41394 1.42636 1.43508 Alpha virt. eigenvalues -- 1.43993 1.44597 1.46264 1.47302 1.47479 Alpha virt. eigenvalues -- 1.47697 1.49050 1.49913 1.50332 1.50952 Alpha virt. eigenvalues -- 1.52076 1.53233 1.53332 1.54395 1.56750 Alpha virt. eigenvalues -- 1.57975 1.59408 1.61554 1.62352 1.63528 Alpha virt. eigenvalues -- 1.66785 1.67082 1.68701 1.70202 1.71825 Alpha virt. eigenvalues -- 1.72542 1.74551 1.75861 1.76057 1.76823 Alpha virt. eigenvalues -- 1.77054 1.78271 1.79027 1.79563 1.80601 Alpha virt. eigenvalues -- 1.82192 1.82337 1.83447 1.84122 1.84544 Alpha virt. eigenvalues -- 1.85475 1.87118 1.88195 1.88525 1.88730 Alpha virt. eigenvalues -- 1.89307 1.90793 1.91147 1.91856 1.91956 Alpha virt. eigenvalues -- 1.92718 1.93012 1.94549 1.95650 1.95904 Alpha virt. eigenvalues -- 1.95957 1.96557 1.97154 1.98396 1.99612 Alpha virt. eigenvalues -- 1.99967 2.00947 2.01708 2.02540 2.03108 Alpha virt. eigenvalues -- 2.04090 2.05167 2.05836 2.06079 2.06860 Alpha virt. eigenvalues -- 2.08023 2.08947 2.10132 2.10506 2.11054 Alpha virt. eigenvalues -- 2.12589 2.13914 2.15488 2.16584 2.16892 Alpha virt. eigenvalues -- 2.19145 2.19863 2.21252 2.23014 2.23862 Alpha virt. eigenvalues -- 2.24146 2.24824 2.25991 2.27033 2.27443 Alpha virt. eigenvalues -- 2.27740 2.29750 2.30343 2.30699 2.31577 Alpha virt. eigenvalues -- 2.32239 2.32313 2.34705 2.35844 2.36214 Alpha virt. eigenvalues -- 2.37733 2.38051 2.38755 2.39225 2.39606 Alpha virt. eigenvalues -- 2.41005 2.42539 2.43237 2.43979 2.44662 Alpha virt. eigenvalues -- 2.46530 2.46871 2.47679 2.48383 2.49285 Alpha virt. eigenvalues -- 2.49895 2.50989 2.51593 2.52679 2.53144 Alpha virt. eigenvalues -- 2.54711 2.55099 2.56486 2.58011 2.59039 Alpha virt. eigenvalues -- 2.59876 2.60454 2.61173 2.62694 2.62950 Alpha virt. eigenvalues -- 2.63503 2.63843 2.64250 2.65223 2.65983 Alpha virt. eigenvalues -- 2.66823 2.67606 2.69436 2.69779 2.70703 Alpha virt. eigenvalues -- 2.71510 2.73892 2.76111 2.76563 2.78137 Alpha virt. eigenvalues -- 2.79895 2.82008 2.82244 2.82780 2.82863 Alpha virt. eigenvalues -- 2.84212 2.87088 2.88703 2.89923 2.93044 Alpha virt. eigenvalues -- 2.94674 2.95380 2.96742 2.98062 3.03721 Alpha virt. eigenvalues -- 3.04503 3.05836 3.07366 3.09218 3.12090 Alpha virt. eigenvalues -- 3.14296 3.15803 3.17803 3.18024 3.20782 Alpha virt. eigenvalues -- 3.24292 3.25788 3.29630 3.32137 3.34816 Alpha virt. eigenvalues -- 3.37957 3.40054 3.40971 3.42960 3.43727 Alpha virt. eigenvalues -- 3.48382 3.50106 3.50574 3.56422 3.66287 Alpha virt. eigenvalues -- 3.81676 3.82083 3.92504 4.02765 4.04370 Alpha virt. eigenvalues -- 4.04711 4.09247 4.10346 4.11437 4.12905 Alpha virt. eigenvalues -- 4.14221 4.16238 4.17632 4.21037 4.24072 Alpha virt. eigenvalues -- 4.27546 4.32209 4.32854 4.38147 4.39975 Alpha virt. eigenvalues -- 4.40486 4.41392 4.45616 4.51292 4.60770 Alpha virt. eigenvalues -- 4.63774 4.69665 4.77057 4.88651 5.26005 Alpha virt. eigenvalues -- 5.58836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.287090 -0.000000 -0.000003 0.021249 0.000267 0.000000 2 F -0.000000 9.097533 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.131632 0.000011 0.000001 -0.000000 4 O 0.021249 0.000000 0.000011 8.213132 0.283423 -0.000057 5 H 0.000267 -0.000000 0.000001 0.283423 0.399518 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000057 0.000006 6.738377 7 N -0.000000 0.000000 -0.000000 0.000153 0.000005 -0.064918 8 N -0.000023 0.000000 -0.000610 -0.003241 -0.000180 -0.076021 9 N -0.077440 -0.000000 -0.000006 0.000255 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000027 0.000001 0.000003 0.451449 12 C 0.000004 -0.000000 -0.000016 0.003247 -0.000418 0.511160 13 C -0.000152 0.000000 -0.002061 -0.066965 0.008809 0.006037 14 C -0.002594 -0.000020 -0.001731 0.192399 -0.025274 -0.000089 15 C 0.000906 0.004347 -0.064831 -0.035826 -0.005230 -0.000248 16 C -0.000029 -0.041286 0.002107 -0.004957 0.004196 -0.000544 17 C -0.000011 0.277316 0.000074 0.000991 -0.000052 -0.000082 18 C 0.000001 -0.043148 0.001863 -0.000008 -0.000038 0.000001 19 C -0.000003 0.004257 -0.039241 -0.000094 0.000013 0.000005 20 C -0.000074 0.000074 0.250759 0.002697 0.000471 0.000034 21 C -0.076575 0.000000 -0.002443 -0.055560 -0.004343 -0.000002 22 C 0.271274 0.000000 0.000814 -0.008275 0.001726 0.000000 23 C 0.299865 0.000000 0.000000 0.000610 -0.000200 0.000000 24 C -0.069897 0.000000 -0.000000 0.000028 -0.000004 -0.000000 25 C 0.002384 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000150 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000165 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.043069 33 H 0.000024 0.000000 0.000000 0.004769 -0.000187 -0.031008 34 H -0.000083 -0.000921 -0.000014 0.007838 0.000689 0.000072 35 H -0.000000 -0.000075 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004693 -0.000000 0.017430 0.002852 -0.000050 -0.000000 37 H -0.028125 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000015 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000109 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.011673 0.003002 -0.000222 -0.000193 43 H 0.000883 -0.000000 0.000160 -0.001823 -0.000316 0.000084 7 8 9 10 11 12 1 S -0.000000 -0.000023 -0.077440 -0.000000 -0.000000 0.000004 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000000 -0.000610 -0.000006 0.000000 0.000027 -0.000016 4 O 0.000153 -0.003241 0.000255 0.000000 0.000001 0.003247 5 H 0.000005 -0.000180 0.000008 0.000000 0.000003 -0.000418 6 N -0.064918 -0.076021 -0.000000 0.000000 0.451449 0.511160 7 N 6.787676 0.273809 -0.000000 0.000000 0.470110 -0.103041 8 N 0.273809 6.756086 0.000000 0.000000 -0.112169 0.368501 9 N -0.000000 0.000000 6.932075 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.691211 0.000000 0.000000 11 C 0.470110 -0.112169 0.000000 0.000000 4.678464 -0.119156 12 C -0.103041 0.368501 0.000000 0.000000 -0.119156 4.682526 13 C -0.052092 0.247388 -0.000023 0.000000 0.009355 -0.043334 14 C -0.003069 -0.045087 0.002856 -0.000000 -0.000072 -0.001019 15 C 0.000056 -0.011130 -0.000080 -0.000000 0.000560 -0.000311 16 C -0.001295 0.004223 0.000000 0.000000 0.000629 0.003515 17 C 0.000205 -0.000218 -0.000000 0.000000 0.000477 0.000005 18 C -0.000190 0.000060 0.000000 0.000000 0.000009 0.000006 19 C 0.000149 -0.000311 -0.000001 0.000000 0.000005 -0.000039 20 C 0.004522 -0.002821 -0.000025 0.000000 0.000021 -0.000008 21 C -0.000145 0.005052 -0.048249 0.000000 -0.000010 0.000372 22 C -0.000001 -0.000023 0.386215 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.114551 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.458681 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063993 0.000014 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005344 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000050 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.097259 0.000000 0.000000 29 C -0.000000 0.000000 0.000692 0.000033 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010915 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.892299 0.000000 0.000000 32 H -0.049943 0.005796 -0.000000 0.000000 0.403544 0.006118 33 H 0.003328 -0.045320 -0.000000 0.000000 0.005619 0.390954 34 H -0.000075 0.000049 0.000000 0.000000 -0.000040 0.001311 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000014 0.000071 0.000423 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004363 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000016 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000570 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000532 -0.000000 0.000000 41 H -0.000000 0.000000 0.016681 -0.000000 0.000000 0.000000 42 H 0.004571 -0.028730 0.000001 0.000000 -0.000042 0.004169 43 H 0.002835 -0.036080 -0.000018 0.000000 -0.000255 -0.000521 13 14 15 16 17 18 1 S -0.000152 -0.002594 0.000906 -0.000029 -0.000011 0.000001 2 F 0.000000 -0.000020 0.004347 -0.041286 0.277316 -0.043148 3 F -0.002061 -0.001731 -0.064831 0.002107 0.000074 0.001863 4 O -0.066965 0.192399 -0.035826 -0.004957 0.000991 -0.000008 5 H 0.008809 -0.025274 -0.005230 0.004196 -0.000052 -0.000038 6 N 0.006037 -0.000089 -0.000248 -0.000544 -0.000082 0.000001 7 N -0.052092 -0.003069 0.000056 -0.001295 0.000205 -0.000190 8 N 0.247388 -0.045087 -0.011130 0.004223 -0.000218 0.000060 9 N -0.000023 0.002856 -0.000080 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009355 -0.000072 0.000560 0.000629 0.000477 0.000009 12 C -0.043334 -0.001019 -0.000311 0.003515 0.000005 0.000006 13 C 4.990019 0.347666 -0.083680 -0.008283 -0.000014 -0.000070 14 C 0.347666 4.995083 0.222972 -0.043483 0.004505 -0.000277 15 C -0.083680 0.222972 5.307447 0.427022 -0.016744 -0.017644 16 C -0.008283 -0.043483 0.427022 5.193917 0.485464 -0.085067 17 C -0.000014 0.004505 -0.016744 0.485464 4.509992 0.495330 18 C -0.000070 -0.000277 -0.017644 -0.085067 0.495330 5.044357 19 C 0.001081 0.008949 -0.065722 -0.063668 -0.016462 0.475661 20 C 0.002245 -0.042969 0.471589 -0.040389 -0.026960 -0.054317 21 C -0.073761 0.371570 -0.071511 0.001186 0.000061 -0.000157 22 C -0.000845 -0.024431 0.001280 0.000124 -0.000005 -0.000003 23 C -0.000002 0.000053 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000167 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000146 0.000001 0.000002 0.000010 0.000008 0.000007 33 H 0.002125 -0.000452 0.000142 0.000079 0.000000 0.000000 34 H -0.000794 -0.009796 -0.047370 0.355372 -0.014512 0.006612 35 H 0.000001 0.000012 0.000542 0.005663 -0.042636 0.363215 36 H -0.001787 -0.025153 -0.009744 -0.000254 0.000012 -0.000017 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.372206 -0.028960 -0.006642 0.000013 0.000013 -0.000010 43 H 0.381210 -0.039967 0.006356 0.000051 -0.000001 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000074 -0.076575 0.271274 0.299865 -0.069897 2 F 0.004257 0.000074 0.000000 0.000000 0.000000 0.000000 3 F -0.039241 0.250759 -0.002443 0.000814 0.000000 -0.000000 4 O -0.000094 0.002697 -0.055560 -0.008275 0.000610 0.000028 5 H 0.000013 0.000471 -0.004343 0.001726 -0.000200 -0.000004 6 N 0.000005 0.000034 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000149 0.004522 -0.000145 -0.000001 -0.000000 -0.000000 8 N -0.000311 -0.002821 0.005052 -0.000023 -0.000000 -0.000000 9 N -0.000001 -0.000025 -0.048249 0.386215 -0.114551 0.458681 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000005 0.000021 -0.000010 -0.000000 -0.000000 -0.000000 12 C -0.000039 -0.000008 0.000372 -0.000003 -0.000000 -0.000000 13 C 0.001081 0.002245 -0.073761 -0.000845 -0.000002 0.000004 14 C 0.008949 -0.042969 0.371570 -0.024431 0.000053 -0.000167 15 C -0.065722 0.471589 -0.071511 0.001280 0.000008 0.000003 16 C -0.063668 -0.040389 0.001186 0.000124 -0.000001 0.000000 17 C -0.016462 -0.026960 0.000061 -0.000005 -0.000000 0.000000 18 C 0.475661 -0.054317 -0.000157 -0.000003 -0.000000 -0.000000 19 C 5.289640 0.562800 0.001644 -0.000016 0.000000 0.000000 20 C 0.562800 4.547287 -0.002227 0.000251 -0.000000 0.000001 21 C 0.001644 -0.002227 5.213370 0.451053 0.005346 0.004627 22 C -0.000016 0.000251 0.451053 4.997229 -0.056516 -0.060343 23 C 0.000000 -0.000000 0.005346 -0.056516 5.454091 0.464376 24 C 0.000000 0.000001 0.004627 -0.060343 0.464376 4.691029 25 C 0.000000 0.000000 -0.000222 0.012392 -0.070932 0.330573 26 C -0.000000 0.000000 0.000004 -0.000072 -0.018839 -0.045070 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000115 0.006499 28 C 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000817 29 C -0.000000 -0.000000 -0.000000 -0.000017 -0.000234 0.007004 30 C -0.000000 -0.000000 -0.000023 -0.000100 0.012182 -0.038673 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 32 H 0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000009 0.000042 0.000000 0.000000 0.000000 34 H 0.000088 0.003703 0.000639 -0.000018 -0.000000 -0.000000 35 H -0.032218 0.003009 0.000003 -0.000000 0.000000 0.000000 36 H 0.000218 0.000720 0.348766 -0.025507 0.000050 0.000455 37 H 0.000000 0.000000 -0.000090 0.002415 0.358027 -0.005556 38 H -0.000000 0.000000 0.000000 -0.000004 0.004713 -0.012138 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000185 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000183 41 H -0.000000 -0.000000 -0.000047 -0.000316 0.000629 -0.012746 42 H 0.000132 0.001847 -0.000429 0.000121 0.000000 0.000000 43 H -0.000002 -0.000020 -0.001688 0.000940 -0.000000 -0.000001 25 26 27 28 29 30 1 S 0.002384 0.000150 -0.000000 -0.000001 0.000014 0.000165 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063993 0.005344 -0.000124 -0.000006 0.000692 -0.010915 10 N 0.000014 -0.000093 -0.000050 -0.097259 0.000033 -0.000092 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000222 0.000004 -0.000000 0.000000 -0.000000 -0.000023 22 C 0.012392 -0.000072 0.000002 0.000001 -0.000017 -0.000100 23 C -0.070932 -0.018839 0.000115 -0.000000 -0.000234 0.012182 24 C 0.330573 -0.045070 0.006499 0.000817 0.007004 -0.038673 25 C 4.844339 0.539517 -0.025055 -0.023147 -0.028410 0.496489 26 C 0.539517 4.934568 0.511977 -0.037519 -0.048298 -0.067832 27 C -0.025055 0.511977 4.824219 0.540215 -0.031118 -0.046972 28 C -0.023147 -0.037519 0.540215 4.891963 0.534037 -0.034543 29 C -0.028410 -0.048298 -0.031118 0.534037 4.849929 0.490910 30 C 0.496489 -0.067832 -0.046972 -0.034543 0.490910 4.955097 31 C 0.001311 0.005377 -0.039787 0.239801 -0.039954 0.004927 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.006088 0.002640 0.000100 0.000001 0.000002 -0.000216 38 H -0.037251 0.369562 -0.031605 0.003672 0.000543 0.004896 39 H 0.002991 -0.029503 0.377106 -0.038846 0.004270 0.000590 40 H 0.003124 0.000551 0.004334 -0.040131 0.378155 -0.029258 41 H -0.039416 0.004814 0.000475 0.003692 -0.033815 0.375481 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000024 -0.000083 -0.000000 0.004693 2 F 0.000000 -0.000000 0.000000 -0.000921 -0.000075 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017430 4 O 0.000000 0.000000 0.004769 0.007838 -0.000000 0.002852 5 H 0.000000 0.000000 -0.000187 0.000689 -0.000000 -0.000050 6 N 0.000000 -0.043069 -0.031008 0.000072 0.000000 -0.000000 7 N 0.000000 -0.049943 0.003328 -0.000075 -0.000001 -0.000014 8 N 0.000000 0.005796 -0.045320 0.000049 -0.000000 0.000071 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000423 10 N 0.892299 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403544 0.005619 -0.000040 0.000001 -0.000000 12 C 0.000000 0.006118 0.390954 0.001311 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.002125 -0.000794 0.000001 -0.001787 14 C 0.000000 0.000001 -0.000452 -0.009796 0.000012 -0.025153 15 C -0.000000 0.000002 0.000142 -0.047370 0.000542 -0.009744 16 C -0.000000 0.000010 0.000079 0.355372 0.005663 -0.000254 17 C -0.000000 0.000008 0.000000 -0.014512 -0.042636 0.000012 18 C -0.000000 0.000007 0.000000 0.006612 0.363215 -0.000017 19 C 0.000000 0.000001 -0.000000 0.000088 -0.032218 0.000218 20 C 0.000000 0.000000 -0.000009 0.003703 0.003009 0.000720 21 C 0.000000 -0.000000 0.000042 0.000639 0.000003 0.348766 22 C 0.000000 -0.000000 0.000000 -0.000018 -0.000000 -0.025507 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000050 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000455 25 C 0.001311 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005377 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039787 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.239801 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039954 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.004927 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.694752 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.539478 -0.000128 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000128 0.512328 0.000142 0.000000 -0.000001 34 H -0.000000 0.000000 0.000142 0.565579 -0.000140 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000140 0.567224 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.498365 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000225 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006237 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006444 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000192 -0.000000 -0.000000 0.000000 -0.000000 0.000090 42 H 0.000000 -0.000022 -0.000098 -0.000002 -0.000000 0.000799 43 H 0.000000 0.000006 0.001181 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.028125 0.000015 -0.000000 -0.000000 0.000109 -0.000020 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011673 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003002 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000222 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000193 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004571 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028730 9 N 0.004363 0.000016 0.000001 -0.000003 0.016681 0.000001 10 N 0.000000 -0.000001 0.000570 0.000532 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000042 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004169 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372206 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028960 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006642 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000132 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001847 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000047 -0.000429 22 C 0.002415 -0.000004 -0.000000 0.000000 -0.000316 0.000121 23 C 0.358027 0.004713 0.000006 0.000001 0.000629 0.000000 24 C -0.005556 -0.012138 -0.000185 -0.000183 -0.012746 0.000000 25 C -0.006088 -0.037251 0.002991 0.003124 -0.039416 0.000000 26 C 0.002640 0.369562 -0.029503 0.000551 0.004814 0.000000 27 C 0.000100 -0.031605 0.377106 0.004334 0.000475 -0.000000 28 C 0.000001 0.003672 -0.038846 -0.040131 0.003692 0.000000 29 C 0.000002 0.000543 0.004270 0.378155 -0.033815 0.000000 30 C -0.000216 0.004896 0.000590 -0.029258 0.375481 -0.000000 31 C 0.000000 -0.000225 -0.006237 -0.006444 -0.000192 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000098 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000090 0.000799 37 H 0.482942 0.002607 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002607 0.575113 -0.004916 0.000016 -0.000141 0.000000 39 H -0.000002 -0.004916 0.548387 -0.000141 0.000015 0.000000 40 H 0.000000 0.000016 -0.000141 0.546946 -0.004614 0.000000 41 H -0.000010 -0.000141 0.000015 -0.004614 0.540096 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508086 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017854 43 1 S 0.000883 2 F -0.000000 3 F 0.000160 4 O -0.001823 5 H -0.000316 6 N 0.000084 7 N 0.002835 8 N -0.036080 9 N -0.000018 10 N 0.000000 11 C -0.000255 12 C -0.000521 13 C 0.381210 14 C -0.039967 15 C 0.006356 16 C 0.000051 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000020 21 C -0.001688 22 C 0.000940 23 C -0.000000 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001181 34 H -0.000009 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017854 43 H 0.538085 Mulliken charges: 1 1 S 0.365936 2 F -0.298073 3 F -0.305587 4 O -0.559852 5 H 0.337380 6 N -0.490992 7 N -0.272631 8 N -0.299072 9 N -0.492180 10 N -0.487164 11 C 0.211476 12 C 0.295986 13 C -0.034138 14 C 0.148541 15 C -0.006521 16 C -0.194314 17 C 0.343245 18 C -0.186176 19 C -0.126865 20 C 0.317791 21 C -0.066251 22 C 0.050658 23 C -0.338799 24 C 0.280868 25 C 0.061391 26 C -0.127278 27 C -0.090331 28 C 0.057255 29 C -0.083741 30 C -0.112106 31 C 0.254369 32 H 0.138337 33 H 0.156470 34 H 0.131707 35 H 0.135409 36 H 0.187592 37 H 0.186991 38 H 0.125130 39 H 0.145896 40 H 0.147115 41 H 0.149215 42 H 0.176591 43 H 0.166723 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.365936 2 F -0.298073 3 F -0.305587 4 O -0.222471 6 N -0.490992 7 N -0.272631 8 N -0.299072 9 N -0.492180 10 N -0.487164 11 C 0.349814 12 C 0.452455 13 C 0.309176 14 C 0.148541 15 C -0.006521 16 C -0.062608 17 C 0.343245 18 C -0.050767 19 C -0.126865 20 C 0.317791 21 C 0.121341 22 C 0.050658 23 C -0.151808 24 C 0.280868 25 C 0.061391 26 C -0.002148 27 C 0.055565 28 C 0.057255 29 C 0.063374 30 C 0.037109 31 C 0.254369 Electronic spatial extent (au): = 101762.4912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2249 Y= -6.8476 Z= 3.4764 Tot= 7.6827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.0392 YY= -275.0995 ZZ= -206.8738 XY= -7.2159 XZ= 31.1616 YZ= -42.7885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.6316 YY= -54.4287 ZZ= 13.7970 XY= -7.2159 XZ= 31.1616 YZ= -42.7885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.7724 YYY= -5137.2067 ZZZ= -5256.3135 XYY= -499.9713 XXY= -1380.0462 XXZ= -1163.4622 XZZ= -8.8392 YZZ= -2362.4907 YYZ= -1979.8545 XYZ= 165.5054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7428.1326 YYYY= -74915.0266 ZZZZ= -108650.8898 XXXY= -8274.0938 XXXZ= -5421.8976 YYYX= -9833.6178 YYYZ= -36622.2512 ZZZX= -1546.5164 ZZZY= -50968.8191 XXYY= -12215.5752 XXZZ= -12573.4372 YYZZ= -35203.2612 XXYZ= -9056.5586 YYXZ= -1028.5301 ZZXY= -339.5187 N-N= 2.824317314206D+03 E-N=-9.757495393206D+03 KE= 1.743631963658D+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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000766662 0.000964504 0.002242868 2 9 -0.000878959 -0.001379506 -0.001474956 3 9 0.001581473 0.001327003 0.001364829 4 8 -0.003244512 0.001001186 -0.000161892 5 1 0.003202964 -0.000239635 -0.000124646 6 7 0.000053720 0.000821998 -0.001098232 7 7 0.000181758 -0.001186268 -0.000097549 8 7 -0.000510130 -0.000884764 -0.001194893 9 7 -0.000205715 0.000219061 0.001002597 10 7 -0.000113602 0.000161807 0.000383399 11 6 0.000236692 0.001278593 -0.002214995 12 6 -0.000240991 -0.000403345 0.003307306 13 6 0.000995458 0.000334882 0.002052136 14 6 -0.000693115 -0.002597699 -0.000450579 15 6 0.000925571 0.000499762 0.001048976 16 6 0.000339113 -0.000997928 -0.000820552 17 6 0.000706210 0.001934844 0.001811420 18 6 -0.000912825 -0.002537978 -0.000229634 19 6 0.001392470 0.005787849 0.000952341 20 6 -0.003230732 -0.004219001 -0.002884025 21 6 0.000026871 0.000374894 0.000635475 22 6 0.000261130 -0.001520258 -0.001074647 23 6 0.000829273 -0.001853659 -0.002193889 24 6 0.000042231 0.002185432 -0.000410821 25 6 -0.000206767 0.000267400 0.000454440 26 6 0.000208492 -0.001258940 -0.000177955 27 6 -0.000192909 -0.000597733 0.000991595 28 6 0.000252289 -0.000411191 -0.000815369 29 6 -0.000165679 0.001431463 0.000129355 30 6 0.000033510 0.000347546 -0.000239954 31 6 0.000188209 -0.000210823 -0.000643502 32 1 0.000001278 -0.000096141 0.000268891 33 1 0.000025380 0.000633668 0.000056819 34 1 -0.000196390 0.000391729 0.000558786 35 1 0.000312739 -0.000130999 -0.000041493 36 1 0.000206696 -0.000104801 -0.000103237 37 1 0.000199218 0.000230610 -0.000403817 38 1 -0.000184337 0.000655320 0.000269342 39 1 0.000132943 0.000112755 -0.000591531 40 1 0.000128395 -0.000454558 -0.000307966 41 1 -0.000183797 -0.000025000 0.000586982 42 1 -0.000133020 -0.000419953 0.000106188 43 1 -0.000403938 0.000567873 -0.000467610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005787849 RMS 0.001237901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502860 RMS 0.000648181 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01186 0.01195 0.01213 Eigenvalues --- 0.01411 0.01525 0.01589 0.01623 0.01716 Eigenvalues --- 0.01716 0.01789 0.01839 0.01875 0.01990 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02191 Eigenvalues --- 0.02192 0.02214 0.02226 0.02226 0.02248 Eigenvalues --- 0.02256 0.02259 0.02264 0.02269 0.02287 Eigenvalues --- 0.02314 0.02357 0.02388 0.02486 0.02519 Eigenvalues --- 0.02549 0.02583 0.04489 0.05538 0.05672 Eigenvalues --- 0.06796 0.07776 0.09240 0.12668 0.15935 Eigenvalues --- 0.15960 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16864 0.17851 0.22000 0.22001 0.22043 Eigenvalues --- 0.22969 0.23129 0.23306 0.23471 0.23662 Eigenvalues --- 0.23917 0.24000 0.24689 0.24851 0.24933 Eigenvalues --- 0.24966 0.24971 0.24977 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.26374 0.27991 0.28280 Eigenvalues --- 0.34830 0.35359 0.35441 0.35449 0.35777 Eigenvalues --- 0.35871 0.35885 0.35911 0.35935 0.35953 Eigenvalues --- 0.36025 0.36037 0.36294 0.36299 0.36368 Eigenvalues --- 0.40112 0.41247 0.42172 0.42897 0.42996 Eigenvalues --- 0.43589 0.44579 0.45354 0.46048 0.46089 Eigenvalues --- 0.46683 0.46996 0.47287 0.47578 0.48191 Eigenvalues --- 0.48732 0.50487 0.51873 0.52534 0.53469 Eigenvalues --- 0.53795 0.54226 0.54395 0.56675 0.57435 Eigenvalues --- 0.59215 0.62866 1.28752 RFO step: Lambda=-3.54719222D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02053360 RMS(Int)= 0.00010923 Iteration 2 RMS(Cart)= 0.00020024 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00086 0.00000 -0.00308 -0.00308 3.34805 R2 3.20621 -0.00239 0.00000 -0.00666 -0.00667 3.19954 R3 2.53030 0.00216 0.00000 0.00376 0.00376 2.53406 R4 2.56519 0.00247 0.00000 0.00462 0.00462 2.56981 R5 1.82919 -0.00311 0.00000 -0.00578 -0.00578 1.82341 R6 2.66949 -0.00073 0.00000 -0.00167 -0.00167 2.66782 R7 2.56526 0.00021 0.00000 0.00065 0.00065 2.56592 R8 2.48199 0.00233 0.00000 0.00375 0.00375 2.48573 R9 2.55496 0.00052 0.00000 0.00073 0.00073 2.55569 R10 2.48728 0.00023 0.00000 0.00043 0.00043 2.48771 R11 2.54676 -0.00161 0.00000 -0.00308 -0.00308 2.54368 R12 2.71402 0.00087 0.00000 0.00217 0.00217 2.71619 R13 2.51988 0.00066 0.00000 0.00117 0.00117 2.52105 R14 2.53885 -0.00099 0.00000 -0.00171 -0.00171 2.53714 R15 2.18933 0.00043 0.00000 0.00033 0.00033 2.18966 R16 2.03617 -0.00028 0.00000 -0.00077 -0.00077 2.03540 R17 2.03511 -0.00053 0.00000 -0.00146 -0.00146 2.03364 R18 2.91530 0.00011 0.00000 0.00040 0.00040 2.91570 R19 2.04953 -0.00042 0.00000 -0.00117 -0.00117 2.04835 R20 2.05951 -0.00084 0.00000 -0.00240 -0.00240 2.05712 R21 2.95838 0.00012 0.00000 0.00047 0.00047 2.95885 R22 2.77323 -0.00018 0.00000 -0.00050 -0.00050 2.77274 R23 2.63511 -0.00047 0.00000 -0.00115 -0.00115 2.63396 R24 2.62816 0.00008 0.00000 0.00019 0.00019 2.62834 R25 2.61480 -0.00014 0.00000 -0.00044 -0.00044 2.61436 R26 2.04042 -0.00041 0.00000 -0.00115 -0.00115 2.03927 R27 2.63914 0.00017 0.00000 0.00036 0.00036 2.63949 R28 2.58329 0.00227 0.00000 0.00453 0.00453 2.58782 R29 2.04964 -0.00024 0.00000 -0.00068 -0.00068 2.04896 R30 2.56539 0.00086 0.00000 0.00173 0.00173 2.56713 R31 2.61736 -0.00084 0.00000 -0.00174 -0.00174 2.61562 R32 2.04221 -0.00011 0.00000 -0.00032 -0.00032 2.04190 R33 2.62455 0.00157 0.00000 0.00330 0.00330 2.62786 R34 2.03624 -0.00045 0.00000 -0.00123 -0.00123 2.03501 R35 2.77456 0.00007 0.00000 0.00019 0.00019 2.77474 R36 2.63973 0.00027 0.00000 0.00059 0.00059 2.64032 R37 2.64073 0.00042 0.00000 0.00091 0.00091 2.64164 R38 2.61166 -0.00033 0.00000 -0.00066 -0.00066 2.61100 R39 2.04432 -0.00070 0.00000 -0.00195 -0.00195 2.04237 R40 2.64080 0.00026 0.00000 0.00057 0.00057 2.64137 R41 2.04262 -0.00054 0.00000 -0.00151 -0.00151 2.04111 R42 2.64089 0.00021 0.00000 0.00045 0.00045 2.64135 R43 2.69893 -0.00027 0.00000 -0.00066 -0.00066 2.69828 R44 2.61167 -0.00049 0.00000 -0.00101 -0.00101 2.61066 R45 2.04283 -0.00051 0.00000 -0.00141 -0.00141 2.04142 R46 2.04183 -0.00050 0.00000 -0.00138 -0.00138 2.04045 A1 1.55115 0.00017 0.00000 0.00032 0.00032 1.55146 A2 1.88803 0.00144 0.00000 0.00898 0.00898 1.89701 A3 1.78673 0.00062 0.00000 0.00368 0.00368 1.79040 A4 1.78190 0.00120 0.00000 0.00437 0.00437 1.78627 A5 1.91384 -0.00001 0.00000 -0.00050 -0.00050 1.91334 A6 2.09835 0.00093 0.00000 0.00432 0.00432 2.10266 A7 2.26004 -0.00091 0.00000 -0.00308 -0.00309 2.25695 A8 1.96070 -0.00061 0.00000 -0.00211 -0.00211 1.95859 A9 2.01521 -0.00143 0.00000 -0.00578 -0.00578 2.00943 A10 2.14782 0.00077 0.00000 0.00320 0.00320 2.15103 A11 2.12013 0.00067 0.00000 0.00258 0.00258 2.12271 A12 1.92689 -0.00037 0.00000 -0.00174 -0.00175 1.92515 A13 2.21646 0.00054 0.00000 0.00308 0.00308 2.21955 A14 2.13983 -0.00017 0.00000 -0.00134 -0.00134 2.13849 A15 1.93791 -0.00057 0.00000 -0.00258 -0.00259 1.93533 A16 1.87603 0.00034 0.00000 0.00336 0.00336 1.87939 A17 1.92015 0.00008 0.00000 -0.00108 -0.00108 1.91907 A18 1.92462 0.00015 0.00000 0.00152 0.00152 1.92615 A19 1.88464 0.00011 0.00000 -0.00079 -0.00079 1.88385 A20 1.92083 -0.00012 0.00000 -0.00044 -0.00044 1.92039 A21 1.83067 -0.00010 0.00000 0.00063 0.00064 1.83131 A22 1.93708 0.00005 0.00000 0.00343 0.00343 1.94051 A23 1.95521 0.00065 0.00000 0.00611 0.00611 1.96132 A24 1.91177 0.00036 0.00000 -0.00005 -0.00007 1.91170 A25 1.98109 -0.00072 0.00000 -0.00699 -0.00700 1.97409 A26 1.84961 -0.00023 0.00000 -0.00296 -0.00298 1.84663 A27 2.09182 -0.00014 0.00000 -0.00026 -0.00026 2.09156 A28 2.10766 0.00041 0.00000 0.00188 0.00188 2.10954 A29 2.07889 -0.00027 0.00000 -0.00141 -0.00141 2.07747 A30 2.08133 -0.00051 0.00000 -0.00299 -0.00300 2.07833 A31 2.13137 -0.00004 0.00000 -0.00005 -0.00007 2.13130 A32 2.06693 0.00057 0.00000 0.00382 0.00381 2.07074 A33 2.07087 -0.00069 0.00000 -0.00232 -0.00234 2.06853 A34 2.09061 0.00004 0.00000 0.00056 0.00055 2.09116 A35 2.11931 0.00066 0.00000 0.00235 0.00234 2.12165 A36 2.04185 0.00114 0.00000 0.00546 0.00546 2.04731 A37 2.07977 -0.00059 0.00000 -0.00256 -0.00258 2.07719 A38 2.15849 -0.00053 0.00000 -0.00216 -0.00218 2.15631 A39 2.15075 -0.00350 0.00000 -0.01343 -0.01341 2.13733 A40 2.06841 -0.00108 0.00000 -0.00435 -0.00435 2.06406 A41 2.12580 -0.00140 0.00000 -0.00564 -0.00565 2.12015 A42 2.08713 0.00249 0.00000 0.01012 0.01013 2.09726 A43 2.22952 0.00040 0.00000 0.00185 0.00184 2.23136 A44 2.04639 -0.00035 0.00000 -0.00178 -0.00179 2.04460 A45 2.00697 -0.00005 0.00000 0.00009 0.00008 2.00705 A46 1.96540 0.00037 0.00000 0.00148 0.00148 1.96688 A47 2.19037 0.00033 0.00000 0.00122 0.00121 2.19159 A48 2.12636 -0.00070 0.00000 -0.00293 -0.00293 2.12343 A49 1.94626 0.00022 0.00000 0.00084 0.00083 1.94709 A50 2.10417 -0.00034 0.00000 -0.00186 -0.00186 2.10230 A51 2.23272 0.00012 0.00000 0.00099 0.00099 2.23370 A52 2.00119 -0.00015 0.00000 -0.00049 -0.00050 2.00070 A53 2.08900 0.00053 0.00000 0.00208 0.00208 2.09108 A54 2.19292 -0.00038 0.00000 -0.00156 -0.00156 2.19137 A55 2.12500 -0.00068 0.00000 -0.00278 -0.00278 2.12222 A56 2.08043 0.00021 0.00000 0.00077 0.00077 2.08120 A57 2.07776 0.00048 0.00000 0.00201 0.00201 2.07977 A58 2.10726 -0.00031 0.00000 -0.00128 -0.00128 2.10598 A59 2.10167 0.00037 0.00000 0.00197 0.00197 2.10364 A60 2.07423 -0.00006 0.00000 -0.00069 -0.00069 2.07354 A61 2.09161 -0.00036 0.00000 -0.00149 -0.00149 2.09011 A62 2.10282 -0.00012 0.00000 -0.00112 -0.00112 2.10170 A63 2.08875 0.00048 0.00000 0.00261 0.00261 2.09136 A64 2.09113 0.00083 0.00000 0.00341 0.00341 2.09455 A65 2.09399 -0.00034 0.00000 -0.00140 -0.00140 2.09258 A66 2.09807 -0.00049 0.00000 -0.00201 -0.00201 2.09606 A67 2.09322 -0.00057 0.00000 -0.00247 -0.00247 2.09075 A68 2.08793 0.00054 0.00000 0.00283 0.00283 2.09076 A69 2.10203 0.00003 0.00000 -0.00036 -0.00036 2.10167 A70 2.10538 -0.00006 0.00000 -0.00019 -0.00019 2.10520 A71 2.07258 0.00040 0.00000 0.00241 0.00241 2.07499 A72 2.10522 -0.00034 0.00000 -0.00223 -0.00223 2.10300 A73 3.13983 0.00002 0.00000 0.00131 0.00131 3.14114 A74 3.14128 0.00000 0.00000 0.00018 0.00018 3.14147 D1 -0.00169 -0.00007 0.00000 -0.00497 -0.00497 -0.00666 D2 3.09103 -0.00019 0.00000 -0.01023 -0.01024 3.08079 D3 -0.00538 0.00010 0.00000 0.00645 0.00645 0.00107 D4 3.12667 0.00005 0.00000 0.00279 0.00279 3.12946 D5 -2.87864 -0.00025 0.00000 0.00235 0.00235 -2.87628 D6 -0.81561 0.00015 0.00000 0.00440 0.00439 -0.81122 D7 1.24805 0.00032 0.00000 0.00693 0.00694 1.25499 D8 0.00458 -0.00005 0.00000 -0.00136 -0.00136 0.00322 D9 3.13899 -0.00003 0.00000 -0.00113 -0.00113 3.13785 D10 -0.01487 0.00003 0.00000 0.00147 0.00147 -0.01340 D11 3.12811 0.00007 0.00000 0.00210 0.00210 3.13021 D12 -0.01620 -0.00002 0.00000 0.00028 0.00029 -0.01592 D13 -3.01382 0.00001 0.00000 -0.00422 -0.00423 -3.01805 D14 0.00723 0.00003 0.00000 0.00066 0.00066 0.00789 D15 -3.12730 0.00001 0.00000 0.00043 0.00043 -3.12687 D16 0.02063 -0.00003 0.00000 -0.00124 -0.00124 0.01940 D17 -3.12227 -0.00006 0.00000 -0.00184 -0.00183 -3.12410 D18 3.00089 0.00015 0.00000 0.00464 0.00463 3.00551 D19 -0.14202 0.00012 0.00000 0.00404 0.00404 -0.13798 D20 1.72211 0.00021 0.00000 0.01179 0.01178 1.73389 D21 -0.38432 0.00015 0.00000 0.00933 0.00933 -0.37499 D22 -2.47577 0.00004 0.00000 0.00846 0.00846 -2.46731 D23 -1.24349 0.00011 0.00000 0.00584 0.00584 -1.23765 D24 2.93327 0.00005 0.00000 0.00339 0.00339 2.93666 D25 0.84182 -0.00005 0.00000 0.00252 0.00252 0.84434 D26 0.00855 0.00002 0.00000 0.00201 0.00200 0.01056 D27 -3.08621 0.00010 0.00000 0.00693 0.00692 -3.07929 D28 -0.01304 0.00007 0.00000 0.00310 0.00310 -0.00994 D29 3.14026 0.00004 0.00000 0.00065 0.00065 3.14091 D30 1.21162 -0.00018 0.00000 -0.01440 -0.01440 1.19722 D31 -0.86847 -0.00038 0.00000 -0.01876 -0.01875 -0.88723 D32 -2.93173 0.00013 0.00000 -0.01054 -0.01054 -2.94227 D33 -2.99408 -0.00002 0.00000 -0.01088 -0.01088 -3.00497 D34 1.20900 -0.00022 0.00000 -0.01524 -0.01524 1.19377 D35 -0.85426 0.00029 0.00000 -0.00702 -0.00702 -0.86128 D36 -0.89479 -0.00001 0.00000 -0.01101 -0.01101 -0.90580 D37 -2.97489 -0.00021 0.00000 -0.01536 -0.01536 -2.99025 D38 1.24504 0.00030 0.00000 -0.00714 -0.00715 1.23789 D39 -0.08278 0.00027 0.00000 0.02965 0.02965 -0.05313 D40 -3.11812 0.00024 0.00000 0.02740 0.02740 -3.09072 D41 1.93044 0.00040 0.00000 0.03236 0.03237 1.96280 D42 -1.10490 0.00037 0.00000 0.03011 0.03011 -1.07479 D43 -2.20935 -0.00041 0.00000 0.02212 0.02212 -2.18723 D44 1.03849 -0.00044 0.00000 0.01987 0.01987 1.05836 D45 0.09497 -0.00007 0.00000 0.00353 0.00352 0.09849 D46 -3.01847 -0.00019 0.00000 -0.00374 -0.00374 -3.02221 D47 -1.97447 0.00009 0.00000 0.00322 0.00323 -1.97124 D48 1.19528 -0.00003 0.00000 -0.00405 -0.00403 1.19124 D49 2.20988 0.00023 0.00000 0.00935 0.00934 2.21923 D50 -0.90355 0.00010 0.00000 0.00209 0.00208 -0.90148 D51 -3.06816 -0.00007 0.00000 -0.00438 -0.00438 -3.07253 D52 -0.01846 0.00016 0.00000 0.00585 0.00585 -0.01261 D53 -0.03107 -0.00001 0.00000 -0.00196 -0.00197 -0.03303 D54 3.01863 0.00023 0.00000 0.00827 0.00826 3.02689 D55 0.05242 0.00001 0.00000 0.00023 0.00023 0.05265 D56 3.12990 0.00008 0.00000 0.00238 0.00237 3.13227 D57 -2.98369 -0.00003 0.00000 -0.00207 -0.00207 -2.98577 D58 0.09378 0.00004 0.00000 0.00008 0.00007 0.09385 D59 -3.14016 -0.00015 0.00000 -0.00651 -0.00650 3.13653 D60 -0.07305 0.00009 0.00000 0.00265 0.00265 -0.07040 D61 0.08993 -0.00035 0.00000 -0.01618 -0.01618 0.07375 D62 -3.12615 -0.00011 0.00000 -0.00701 -0.00702 -3.13317 D63 -3.10566 0.00024 0.00000 0.00892 0.00892 -3.09673 D64 0.11697 -0.00002 0.00000 -0.00087 -0.00086 0.11611 D65 0.11125 0.00002 0.00000 -0.00023 -0.00022 0.11103 D66 -2.94930 -0.00023 0.00000 -0.01001 -0.01001 -2.95931 D67 -0.04711 -0.00006 0.00000 -0.00208 -0.00207 -0.04918 D68 3.00944 0.00021 0.00000 0.00819 0.00820 3.01764 D69 3.02069 0.00014 0.00000 0.00455 0.00454 3.02523 D70 -0.05461 0.00005 0.00000 0.00226 0.00226 -0.05235 D71 0.09162 0.00003 0.00000 0.00115 0.00114 0.09277 D72 -3.10308 -0.00006 0.00000 -0.00445 -0.00445 -3.10752 D73 -3.07759 0.00015 0.00000 0.00825 0.00825 -3.06934 D74 0.01090 0.00005 0.00000 0.00265 0.00266 0.01356 D75 0.01166 -0.00011 0.00000 -0.00693 -0.00693 0.00473 D76 3.14074 -0.00007 0.00000 -0.00428 -0.00429 3.13645 D77 -3.11951 -0.00006 0.00000 -0.00291 -0.00291 -3.12242 D78 0.00956 -0.00001 0.00000 -0.00026 -0.00027 0.00930 D79 -3.05110 0.00000 0.00000 0.00023 0.00023 -3.05087 D80 0.08952 0.00001 0.00000 0.00037 0.00037 0.08990 D81 0.10359 -0.00003 0.00000 -0.00252 -0.00252 0.10107 D82 -3.03898 -0.00003 0.00000 -0.00237 -0.00237 -3.04135 D83 -3.13835 -0.00001 0.00000 -0.00034 -0.00034 -3.13869 D84 0.01218 -0.00002 0.00000 -0.00105 -0.00106 0.01112 D85 0.00421 -0.00001 0.00000 -0.00048 -0.00048 0.00373 D86 -3.12845 -0.00003 0.00000 -0.00120 -0.00120 -3.12964 D87 3.13844 0.00001 0.00000 0.00064 0.00064 3.13908 D88 -0.00255 0.00002 0.00000 0.00075 0.00075 -0.00179 D89 -0.00409 0.00002 0.00000 0.00077 0.00077 -0.00332 D90 3.13810 0.00002 0.00000 0.00089 0.00089 3.13899 D91 -0.00136 -0.00000 0.00000 -0.00013 -0.00013 -0.00149 D92 -3.13987 -0.00001 0.00000 -0.00025 -0.00025 -3.14012 D93 3.13144 0.00001 0.00000 0.00059 0.00059 3.13202 D94 -0.00707 0.00001 0.00000 0.00046 0.00046 -0.00661 D95 -0.00166 0.00001 0.00000 0.00046 0.00046 -0.00120 D96 3.14158 0.00000 0.00000 0.00016 0.00016 -3.14144 D97 3.13687 0.00001 0.00000 0.00058 0.00058 3.13745 D98 -0.00307 0.00001 0.00000 0.00028 0.00028 -0.00279 D99 0.00178 -0.00000 0.00000 -0.00017 -0.00017 0.00160 D100 -3.14048 -0.00001 0.00000 -0.00036 -0.00036 -3.14084 D101 -3.14147 0.00000 0.00000 0.00013 0.00013 -3.14134 D102 -0.00055 -0.00000 0.00000 -0.00005 -0.00005 -0.00060 D103 0.00113 -0.00001 0.00000 -0.00045 -0.00045 0.00068 D104 -3.14108 -0.00001 0.00000 -0.00057 -0.00057 3.14154 D105 -3.13979 -0.00001 0.00000 -0.00027 -0.00027 -3.14006 D106 0.00119 -0.00001 0.00000 -0.00038 -0.00038 0.00080 Item Value Threshold Converged? Maximum Force 0.003503 0.000002 NO RMS Force 0.000648 0.000001 NO Maximum Displacement 0.090099 0.000006 NO RMS Displacement 0.020589 0.000004 NO Predicted change in Energy=-1.789000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232491 5.327016 7.764129 2 9 0 -0.207234 7.364376 1.467299 3 9 0 3.088543 10.107434 4.804544 4 8 0 2.790379 5.898034 5.084041 5 1 0 1.842164 5.721236 5.058123 6 7 0 4.817737 6.236915 1.498230 7 7 0 4.789056 8.238368 2.541486 8 7 0 4.714200 7.230790 3.440486 9 7 0 1.913922 7.699616 8.770020 10 7 0 -0.166117 9.196229 15.907982 11 6 0 4.854815 7.590482 1.397398 12 6 0 4.718506 6.048877 2.796326 13 6 0 4.473582 7.509849 4.829799 14 6 0 2.988034 7.292206 5.185314 15 6 0 2.086853 8.066932 4.165871 16 6 0 1.283847 7.359414 3.272916 17 6 0 0.557008 8.056697 2.324515 18 6 0 0.544394 9.453074 2.294362 19 6 0 1.384412 10.107561 3.155362 20 6 0 2.165275 9.450927 4.052308 21 6 0 2.630810 7.812212 6.510025 22 6 0 2.251028 7.093572 7.630351 23 6 0 1.772610 5.487465 9.385682 24 6 0 1.652809 6.823288 9.753098 25 6 0 1.265137 7.311735 11.082430 26 6 0 1.089202 6.439915 12.159993 27 6 0 0.720804 6.920136 13.402052 28 6 0 0.523392 8.291750 13.584854 29 6 0 0.700068 9.172295 12.513825 30 6 0 1.068045 8.682100 11.275744 31 6 0 0.142824 8.791324 14.867195 32 1 0 4.938433 8.110538 0.457894 33 1 0 4.650167 5.107687 3.313633 34 1 0 1.266344 6.280710 3.247869 35 1 0 -0.166186 9.958787 1.650192 36 1 0 2.643735 8.884998 6.638471 37 1 0 1.598935 4.615048 9.992638 38 1 0 1.246505 5.377622 12.038076 39 1 0 0.587207 6.242752 14.232676 40 1 0 0.547245 10.231777 12.659204 41 1 0 1.207572 9.352097 10.440568 42 1 0 4.758210 8.539611 5.012850 43 1 0 5.068237 6.842552 5.451171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053591 0.000000 3 F 5.687210 5.433572 0.000000 4 O 2.796457 4.921043 4.229192 0.000000 5 H 2.762287 4.449040 4.566891 0.964905 0.000000 6 N 6.839071 5.149996 5.376127 4.133165 4.668275 7 N 6.502922 5.184655 3.392135 3.992050 4.620995 8 N 5.336396 5.303944 3.574702 2.859825 3.625479 9 N 2.596639 7.611926 4.785637 4.195273 4.206818 10 N 9.329871 14.556466 11.606440 11.695156 11.568415 11 C 7.248112 5.067578 4.589488 4.551660 5.096180 12 C 5.601823 5.268753 4.812650 2.995674 3.673747 13 C 4.289236 5.765206 2.943878 2.344303 3.189926 14 C 3.329130 4.902915 2.842638 1.411751 1.948626 15 C 4.525020 3.610916 2.361129 2.458069 2.521562 16 C 5.020115 2.341709 3.626902 2.772264 2.486425 17 C 6.312511 1.340967 4.094476 4.154848 3.818196 18 C 7.056371 2.368890 3.633441 5.046293 4.821743 19 C 6.694294 3.592765 2.371468 4.839077 4.803112 20 C 5.548763 4.082250 1.359883 3.752103 3.876424 21 C 2.812052 5.803804 2.895898 2.392274 2.664989 22 C 1.771711 6.640752 4.215445 2.864246 2.943948 23 C 1.693124 8.375163 6.637968 4.439430 4.334426 24 C 2.555555 8.509230 6.110248 4.893900 4.826299 25 C 3.985726 9.727352 7.110035 6.348668 6.257389 26 C 4.676460 10.810600 8.458764 7.297721 7.177743 27 C 6.050571 11.979020 9.470068 8.632331 8.503879 28 C 6.752148 12.174932 9.325800 9.117726 9.002880 29 C 6.300326 11.230205 8.124796 8.384025 8.294678 30 C 4.994393 9.978393 6.927512 7.003902 6.929992 31 C 8.174454 13.480205 10.567230 10.539961 10.417826 32 H 8.273523 5.296560 5.128650 5.559725 6.038026 33 H 5.069534 5.665328 5.446004 2.686597 3.362227 34 H 4.715886 2.552683 4.515247 2.416744 1.980304 35 H 8.036615 2.601174 4.534897 6.084596 5.796922 36 H 3.754393 6.097649 2.248442 3.370417 3.626211 37 H 2.423746 9.137968 7.700750 5.211518 5.062830 38 H 4.386498 10.853657 8.836754 7.142338 7.013746 39 H 6.737035 12.839160 10.492003 9.416492 9.274660 40 H 7.131515 11.577994 8.256472 9.010886 8.932985 41 H 4.941161 9.299047 5.989437 6.567208 6.523540 42 H 4.926414 6.213513 2.299836 3.294747 4.055689 43 H 3.960818 6.631299 3.872566 2.493097 3.437933 6 7 8 9 10 6 N 0.000000 7 N 2.257215 0.000000 8 N 2.184231 1.352412 0.000000 9 N 7.965586 6.881227 6.038650 0.000000 10 N 15.531815 14.287563 13.532144 7.583991 0.000000 11 C 1.357824 1.316441 2.079269 7.938282 15.438434 12 C 1.315392 2.205401 1.346060 6.802621 14.341579 13 C 3.583037 2.422115 1.437345 4.702469 12.128348 14 C 4.249240 3.335975 2.455167 3.764282 11.337971 15 C 4.233556 3.157518 2.851012 4.622014 12.009511 16 C 4.110705 3.687010 3.436852 5.543544 12.849948 17 C 4.706184 4.241499 4.382895 6.596458 13.650349 18 C 5.407307 4.421961 4.862041 6.847217 13.634568 19 C 5.432836 3.932216 4.409603 6.132126 12.878819 20 C 4.887611 3.261458 3.435164 5.038559 12.085416 21 C 5.690545 4.537504 3.755082 2.373643 9.902520 22 C 6.702594 5.800749 4.862203 1.334082 8.875975 23 C 8.488013 7.969281 6.858388 2.300569 7.749452 24 C 8.860217 7.990359 7.027606 1.342599 6.842656 25 C 10.277796 9.285708 8.384623 2.432820 5.374547 26 C 11.296741 10.461311 9.476070 3.709302 4.818768 27 C 12.607641 11.672202 10.736690 4.846322 3.499560 28 C 12.990389 11.838696 11.027090 5.046466 2.586587 29 C 12.120849 10.818484 10.109806 4.202178 3.503020 30 C 10.753552 9.504214 8.763105 2.821247 4.821319 31 C 14.391283 13.183943 12.405742 6.442372 1.158719 32 H 2.146469 2.092847 3.117706 8.854827 16.307679 33 H 2.144509 3.227486 2.127853 6.631538 14.090082 34 H 3.959235 4.091564 3.581545 5.738188 13.070221 35 H 6.222130 5.320589 5.870715 7.753880 14.278168 36 H 6.177435 4.669670 4.153353 2.545832 9.691025 37 H 9.227465 8.878344 7.712177 3.332952 7.687258 38 H 11.161561 10.531798 9.453978 4.064147 5.617244 39 H 13.418775 12.582605 11.596537 5.807171 3.478100 40 H 12.600133 11.150554 10.552450 4.837913 3.483649 41 H 10.134252 8.744308 8.111568 2.453642 5.639497 42 H 4.202203 2.489848 2.046285 4.786637 11.974307 43 H 4.006905 3.239215 2.078202 4.658221 11.928251 11 12 13 14 15 11 C 0.000000 12 C 2.086175 0.000000 13 C 3.454449 2.515838 0.000000 14 C 4.233455 3.201197 1.542923 0.000000 15 C 3.943737 3.588007 2.539215 1.565755 0.000000 16 C 4.040145 3.706957 3.552594 2.562428 1.393833 17 C 4.421317 4.644568 4.681350 3.831254 2.393977 18 C 4.780536 5.409597 5.063900 4.358708 2.793407 19 C 4.633553 5.264789 4.369761 3.823419 2.383007 20 C 4.212294 4.435135 3.114571 2.573074 1.390859 21 C 5.579814 4.610790 2.512049 1.467268 2.419882 22 C 6.773207 5.526991 3.599462 2.561414 3.602360 23 C 8.816765 7.239689 5.669335 4.730480 5.830851 24 C 8.981044 7.641655 5.715505 4.781983 5.740396 25 C 10.332634 9.065323 7.030559 6.143674 7.006020 26 C 11.460239 10.050025 8.144356 7.278606 8.218787 27 C 12.714209 11.367591 9.376280 8.531914 9.406820 28 C 12.953265 11.790750 9.636719 8.810552 9.550507 29 C 11.972427 10.969657 8.720516 7.904214 8.534245 30 C 10.635458 9.600013 7.383905 6.535403 7.208792 31 C 14.320625 13.197112 11.006678 10.202029 10.900565 32 H 1.077087 3.125232 4.437394 5.179017 4.677874 33 H 3.142946 1.076158 2.846107 3.322349 4.006747 34 H 4.244627 3.489277 3.781489 2.782272 2.169459 35 H 5.557267 6.360914 6.134708 5.436621 3.870910 36 H 5.833823 5.206758 2.917305 2.183390 2.663287 37 H 9.660855 7.973362 6.580150 5.675133 6.790050 38 H 11.451668 9.895217 8.180445 7.325224 8.361231 39 H 13.593131 12.161222 10.252978 9.419134 10.340074 40 H 12.343414 11.496627 9.171946 8.393900 8.899081 41 H 9.908814 9.037276 6.748439 5.918690 6.465029 42 H 3.739208 3.334413 1.083942 2.172391 2.841997 43 H 4.127714 2.792926 1.088579 2.144787 3.469834 16 17 18 19 20 16 C 0.000000 17 C 1.383461 0.000000 18 C 2.426473 1.396760 0.000000 19 C 2.752497 2.362403 1.369418 0.000000 20 C 2.399748 2.741473 2.391158 1.358465 0.000000 21 C 3.535281 4.677492 4.981705 4.251576 2.990399 22 C 4.471392 5.652363 6.078867 5.464492 4.285658 23 C 6.411629 7.611749 8.217140 7.766136 6.656433 24 C 6.512781 7.609594 7.986057 7.374863 6.298104 25 C 7.809682 8.818021 9.073860 8.406502 7.403310 26 C 8.936638 9.981675 10.329890 9.727392 8.715428 27 C 10.154278 11.136895 11.394195 10.751498 9.793320 28 C 10.381888 11.262843 11.350081 10.621338 9.742120 29 C 9.435133 10.251199 10.224505 9.429946 8.591958 30 C 8.114266 8.987591 9.029609 8.250614 7.346634 31 C 11.737956 12.571001 12.596639 11.850783 11.022122 32 H 4.673814 4.762778 4.947990 4.888302 4.733588 33 H 4.050191 5.140911 6.064543 5.974023 5.058069 34 H 1.079137 2.123645 3.390322 3.829789 3.391972 35 H 3.390069 2.143751 1.084262 2.166108 3.385823 36 H 3.937468 4.863202 4.858109 3.900333 2.690249 37 H 7.265362 8.469396 9.153252 8.772802 7.680755 38 H 8.986486 10.099809 10.585001 10.064490 9.011573 39 H 11.038504 12.045564 12.362498 11.759216 10.789930 40 H 9.843548 10.561102 10.394053 9.541451 8.792406 41 H 7.439881 8.244490 8.173780 7.326406 6.460405 42 H 4.060965 5.011033 5.097141 4.158274 2.911434 43 H 4.396993 5.621505 6.102903 5.431536 4.145796 21 22 23 24 25 21 C 0.000000 22 C 1.384127 0.000000 23 C 3.796098 2.426860 0.000000 24 C 3.528736 2.221930 1.390601 0.000000 25 C 4.798169 3.596724 2.542528 1.468330 0.000000 26 C 6.015138 4.721733 3.011811 2.501554 1.397199 27 C 7.207215 5.973625 4.392046 3.767344 2.414600 28 C 7.397592 6.314781 5.201693 4.256092 2.787963 29 C 6.451604 5.529456 4.951121 3.747954 2.414514 30 C 5.090286 4.148705 3.778153 2.472970 1.397896 31 C 8.774453 7.726500 6.604444 5.683943 4.215829 32 H 6.484012 7.726610 9.828954 9.942492 11.269958 33 H 4.648569 5.322938 6.730108 7.307131 8.756168 34 H 3.853431 4.564701 6.209533 6.539247 7.902111 35 H 6.004078 7.057952 9.142727 8.876778 9.900641 36 H 1.080525 2.085006 4.455251 3.864386 4.911666 37 H 4.838927 3.485500 1.076880 2.221848 2.927660 38 H 6.197006 4.835452 2.706298 2.734257 2.157406 39 H 8.141183 6.861698 5.046681 4.641029 3.395050 40 H 6.928776 6.167704 5.892874 4.613623 3.395325 41 H 4.454887 3.753273 4.045669 2.658143 2.139714 42 H 2.701198 3.902346 6.111551 5.921083 7.109784 43 H 2.828863 3.570505 5.308276 5.492913 6.811372 26 27 28 29 30 26 C 0.000000 27 C 1.381680 0.000000 28 C 2.404093 1.397752 0.000000 29 C 2.782539 2.421073 1.397740 0.000000 30 C 2.410340 2.783214 2.404373 1.381501 0.000000 31 C 3.708599 2.445823 1.427868 2.448267 3.710322 32 H 12.431680 13.665894 13.850722 12.823281 11.503585 33 H 9.628779 10.977298 11.518095 10.805918 9.434153 34 H 8.915306 10.188912 10.556966 9.723162 8.381693 35 H 11.154119 12.170718 12.070240 10.926459 9.787978 36 H 6.235560 7.300984 7.286977 6.195173 4.901864 37 H 2.878783 4.208164 5.251566 5.285153 4.297571 38 H 1.080774 2.125121 3.377507 3.863220 3.395964 39 H 2.141702 1.080109 2.149916 3.398442 3.863298 40 H 3.862791 3.398369 2.149676 1.080275 2.141657 41 H 3.383968 3.862870 3.388063 2.142028 1.079760 42 H 8.303733 9.449976 9.564223 8.551808 7.270588 43 H 7.810450 9.062157 9.429347 8.624946 7.301447 31 32 33 34 35 31 C 0.000000 32 H 15.201621 0.000000 33 H 12.937161 4.153969 0.000000 34 H 11.940445 4.961498 3.581978 0.000000 35 H 13.272062 5.558303 7.035443 4.258282 0.000000 36 H 8.600886 6.638144 5.417416 4.491737 5.825084 37 H 6.582010 10.690278 7.359472 6.955355 10.063181 38 H 4.568959 12.457921 9.368762 8.836499 11.440757 39 H 2.663703 14.565933 11.705620 11.005847 13.141364 40 H 2.667150 13.139793 11.420594 10.232363 11.035482 41 H 4.587285 10.729146 8.981074 7.821240 8.917735 42 H 10.884542 4.578669 3.831073 4.517844 6.129535 43 H 10.803653 5.153392 2.784530 4.429965 7.180358 36 37 38 39 40 36 H 0.000000 37 H 5.529423 0.000000 38 H 6.588602 2.211232 0.000000 39 H 8.299562 4.653057 2.449365 0.000000 40 H 6.516004 6.305892 4.943439 4.288326 0.000000 41 H 4.091050 4.774248 4.283690 4.942971 2.476330 42 H 2.689412 7.083890 8.466643 10.376802 8.891702 43 H 3.385185 6.133739 7.754933 9.876954 9.158709 41 42 43 41 H 0.000000 42 H 6.536611 0.000000 43 H 6.789451 1.779959 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3365502 0.0584191 0.0556748 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.3200615975 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.2847989522 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.028164 0.012725 -0.007414 Rot= 1.000000 -0.000215 -0.000053 0.000947 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3335 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3221 1113. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79124607 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060156 0.000779413 0.000670721 2 9 -0.000610608 -0.000454868 -0.000486486 3 9 0.000573032 0.000949337 0.001272120 4 8 -0.000327368 0.001231810 0.000817165 5 1 0.000435072 -0.000056323 0.000156565 6 7 0.000208681 -0.000526522 -0.000638985 7 7 0.000095195 0.000762702 0.000811510 8 7 -0.000308466 0.000530550 -0.001497394 9 7 -0.000314712 -0.000324730 0.001002977 10 7 -0.000008191 -0.000023860 0.000026609 11 6 -0.000164286 -0.000900558 0.001196982 12 6 0.000049587 0.000291952 -0.000021355 13 6 0.000581429 -0.000137116 0.000675752 14 6 -0.000348738 -0.001248551 -0.001120312 15 6 0.000963841 0.000046408 0.000961210 16 6 -0.000155591 -0.000111307 -0.000299342 17 6 0.000622409 0.001250830 0.000445764 18 6 -0.000239984 -0.002204845 -0.000143951 19 6 0.000656079 0.003109985 0.000396265 20 6 -0.002052467 -0.002573740 -0.001411825 21 6 -0.000063718 0.000074616 0.000111398 22 6 0.000115075 -0.000671406 -0.001026854 23 6 -0.000035450 -0.000812570 -0.001144093 24 6 0.000244308 0.001401416 0.000032604 25 6 -0.000055552 0.000054753 0.000155022 26 6 0.000079936 -0.000113783 -0.000282827 27 6 -0.000093760 0.000219040 0.000303221 28 6 0.000084512 -0.000276226 -0.000244624 29 6 -0.000097643 0.000173174 0.000259484 30 6 0.000126292 -0.000359411 -0.000263284 31 6 -0.000023571 0.000125416 0.000093008 32 1 -0.000038688 -0.000027761 0.000110587 33 1 0.000017866 0.000030940 -0.000195512 34 1 -0.000239545 0.000128015 -0.000146624 35 1 -0.000033943 -0.000026155 -0.000049098 36 1 0.000170573 0.000221614 -0.000226823 37 1 0.000005988 -0.000033579 -0.000003240 38 1 -0.000022605 0.000033435 0.000022818 39 1 -0.000001207 0.000025462 -0.000008563 40 1 0.000007328 -0.000044626 -0.000003389 41 1 -0.000008141 0.000046043 -0.000007645 42 1 0.000031489 -0.000487722 -0.000209414 43 1 0.000115386 -0.000071252 -0.000090141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109985 RMS 0.000671783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744118 RMS 0.000360949 Search for a local minimum. Step number 2 out of a maximum of 236 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 1 2 DE= -1.61D-04 DEPred=-1.79D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 5.0454D-01 2.8264D-01 Trust test= 8.99D-01 RLast= 9.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00228 0.00373 0.01184 0.01191 0.01220 Eigenvalues --- 0.01379 0.01530 0.01612 0.01675 0.01716 Eigenvalues --- 0.01718 0.01743 0.01839 0.01874 0.01987 Eigenvalues --- 0.02075 0.02106 0.02122 0.02127 0.02184 Eigenvalues --- 0.02192 0.02206 0.02226 0.02226 0.02234 Eigenvalues --- 0.02256 0.02259 0.02267 0.02278 0.02282 Eigenvalues --- 0.02304 0.02355 0.02469 0.02508 0.02536 Eigenvalues --- 0.02549 0.02590 0.04565 0.05499 0.05547 Eigenvalues --- 0.06567 0.07922 0.09236 0.12650 0.13465 Eigenvalues --- 0.15967 0.15970 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16120 Eigenvalues --- 0.16618 0.17434 0.19056 0.22004 0.22025 Eigenvalues --- 0.22092 0.22974 0.23451 0.23556 0.23650 Eigenvalues --- 0.23747 0.24082 0.24447 0.24833 0.24898 Eigenvalues --- 0.24950 0.24970 0.24988 0.24996 0.24999 Eigenvalues --- 0.25000 0.26372 0.27480 0.28034 0.28672 Eigenvalues --- 0.34420 0.34910 0.35440 0.35502 0.35782 Eigenvalues --- 0.35865 0.35882 0.35922 0.35952 0.35958 Eigenvalues --- 0.36017 0.36120 0.36290 0.36326 0.36359 Eigenvalues --- 0.40015 0.41267 0.42157 0.42865 0.42925 Eigenvalues --- 0.43444 0.44356 0.45058 0.46078 0.46150 Eigenvalues --- 0.46779 0.46908 0.47285 0.47551 0.48005 Eigenvalues --- 0.48881 0.49310 0.51954 0.52255 0.52562 Eigenvalues --- 0.54067 0.54334 0.54381 0.56476 0.57192 Eigenvalues --- 0.60119 0.63518 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.46403525D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.78551 1.78551 Iteration 1 RMS(Cart)= 0.07632002 RMS(Int)= 0.00293470 Iteration 2 RMS(Cart)= 0.00481408 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00001759 RMS(Int)= 0.00001977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34805 -0.00070 0.00549 -0.01356 -0.00806 3.33999 R2 3.19954 -0.00073 0.01190 -0.02641 -0.01451 3.18503 R3 2.53406 0.00089 -0.00671 0.01526 0.00855 2.54261 R4 2.56981 0.00155 -0.00825 0.01966 0.01141 2.58122 R5 1.82341 -0.00042 0.01033 -0.02201 -0.01169 1.81172 R6 2.66782 -0.00125 0.00298 -0.00875 -0.00577 2.66205 R7 2.56592 -0.00010 -0.00117 0.00226 0.00109 2.56701 R8 2.48573 -0.00035 -0.00669 0.01332 0.00663 2.49236 R9 2.55569 -0.00090 -0.00130 0.00114 -0.00016 2.55553 R10 2.48771 0.00010 -0.00077 0.00171 0.00095 2.48866 R11 2.54368 0.00017 0.00550 -0.01106 -0.00556 2.53813 R12 2.71619 0.00017 -0.00388 0.00838 0.00450 2.72069 R13 2.52105 0.00071 -0.00209 0.00544 0.00335 2.52440 R14 2.53714 -0.00060 0.00305 -0.00724 -0.00419 2.53295 R15 2.18966 0.00002 -0.00060 0.00125 0.00065 2.19031 R16 2.03540 -0.00011 0.00138 -0.00313 -0.00175 2.03365 R17 2.03364 -0.00012 0.00261 -0.00569 -0.00308 2.03057 R18 2.91570 0.00047 -0.00072 0.00299 0.00228 2.91798 R19 2.04835 -0.00049 0.00209 -0.00557 -0.00348 2.04487 R20 2.05712 0.00006 0.00428 -0.00867 -0.00439 2.05272 R21 2.95885 -0.00000 -0.00084 0.00172 0.00088 2.95973 R22 2.77274 -0.00034 0.00088 -0.00269 -0.00180 2.77093 R23 2.63396 0.00031 0.00206 -0.00370 -0.00165 2.63232 R24 2.62834 -0.00007 -0.00033 0.00056 0.00025 2.62859 R25 2.61436 -0.00014 0.00079 -0.00196 -0.00120 2.61316 R26 2.03927 -0.00012 0.00204 -0.00452 -0.00247 2.03680 R27 2.63949 -0.00075 -0.00064 -0.00018 -0.00084 2.63866 R28 2.58782 0.00119 -0.00810 0.01887 0.01078 2.59861 R29 2.04896 0.00004 0.00122 -0.00242 -0.00120 2.04776 R30 2.56713 0.00062 -0.00310 0.00751 0.00444 2.57157 R31 2.61562 -0.00046 0.00311 -0.00728 -0.00417 2.61145 R32 2.04190 0.00020 0.00057 -0.00067 -0.00010 2.04179 R33 2.62786 0.00083 -0.00589 0.01373 0.00783 2.63569 R34 2.03501 0.00002 0.00220 -0.00447 -0.00227 2.03274 R35 2.77474 0.00001 -0.00033 0.00070 0.00037 2.77511 R36 2.64032 -0.00001 -0.00106 0.00216 0.00110 2.64143 R37 2.64164 -0.00021 -0.00162 0.00292 0.00130 2.64294 R38 2.61100 0.00028 0.00117 -0.00190 -0.00072 2.61027 R39 2.04237 -0.00004 0.00349 -0.00729 -0.00380 2.03856 R40 2.64137 -0.00016 -0.00102 0.00177 0.00076 2.64213 R41 2.04111 -0.00002 0.00270 -0.00562 -0.00292 2.03819 R42 2.64135 -0.00006 -0.00081 0.00155 0.00074 2.64209 R43 2.69828 0.00015 0.00117 -0.00208 -0.00091 2.69737 R44 2.61066 0.00021 0.00181 -0.00334 -0.00153 2.60913 R45 2.04142 -0.00004 0.00251 -0.00529 -0.00278 2.03864 R46 2.04045 0.00003 0.00246 -0.00498 -0.00252 2.03793 A1 1.55146 0.00019 -0.00057 0.00169 0.00113 1.55259 A2 1.89701 0.00023 -0.01604 0.03428 0.01825 1.91526 A3 1.79040 -0.00085 -0.00656 0.01039 0.00383 1.79423 A4 1.78627 -0.00087 -0.00781 0.01255 0.00475 1.79102 A5 1.91334 0.00053 0.00089 0.00009 0.00097 1.91430 A6 2.10266 -0.00062 -0.00771 0.01388 0.00614 2.10880 A7 2.25695 0.00011 0.00552 -0.01066 -0.00518 2.25178 A8 1.95859 -0.00000 0.00376 -0.00764 -0.00387 1.95472 A9 2.00943 0.00103 0.01032 -0.01712 -0.00680 2.00263 A10 2.15103 -0.00048 -0.00572 0.00987 0.00415 2.15518 A11 2.12271 -0.00054 -0.00461 0.00725 0.00264 2.12534 A12 1.92515 0.00017 0.00312 -0.00583 -0.00271 1.92244 A13 2.21955 -0.00024 -0.00551 0.01013 0.00462 2.22416 A14 2.13849 0.00007 0.00239 -0.00431 -0.00192 2.13657 A15 1.93533 0.00015 0.00462 -0.00891 -0.00428 1.93104 A16 1.87939 -0.00032 -0.00599 0.00860 0.00260 1.88199 A17 1.91907 0.00002 0.00193 -0.00280 -0.00087 1.91820 A18 1.92615 0.00009 -0.00272 0.00572 0.00300 1.92915 A19 1.88385 0.00006 0.00142 -0.00106 0.00036 1.88421 A20 1.92039 0.00000 0.00078 -0.00163 -0.00085 1.91954 A21 1.83131 -0.00032 -0.00114 0.00205 0.00088 1.83219 A22 1.94051 0.00035 -0.00613 0.01614 0.01001 1.95052 A23 1.96132 0.00003 -0.01091 0.02039 0.00950 1.97082 A24 1.91170 0.00066 0.00012 0.00466 0.00470 1.91640 A25 1.97409 0.00006 0.01250 -0.02654 -0.01404 1.96005 A26 1.84663 -0.00072 0.00533 -0.01588 -0.01056 1.83607 A27 2.09156 0.00042 0.00046 0.00099 0.00140 2.09296 A28 2.10954 0.00012 -0.00336 0.00777 0.00435 2.11389 A29 2.07747 -0.00051 0.00252 -0.00680 -0.00429 2.07318 A30 2.07833 -0.00007 0.00536 -0.01174 -0.00641 2.07191 A31 2.13130 0.00031 0.00012 0.00153 0.00165 2.13295 A32 2.07074 -0.00024 -0.00680 0.01262 0.00583 2.07657 A33 2.06853 -0.00018 0.00418 -0.00929 -0.00509 2.06344 A34 2.09116 -0.00018 -0.00098 0.00131 0.00034 2.09150 A35 2.12165 0.00036 -0.00418 0.00962 0.00540 2.12705 A36 2.04731 0.00069 -0.00975 0.02292 0.01318 2.06049 A37 2.07719 -0.00040 0.00460 -0.01149 -0.00689 2.07031 A38 2.15631 -0.00029 0.00389 -0.00942 -0.00553 2.15078 A39 2.13733 -0.00174 0.02395 -0.05532 -0.03129 2.10604 A40 2.06406 -0.00045 0.00777 -0.01743 -0.00977 2.05429 A41 2.12015 -0.00082 0.01008 -0.02353 -0.01355 2.10660 A42 2.09726 0.00130 -0.01809 0.04240 0.02431 2.12157 A43 2.23136 -0.00037 -0.00329 0.00521 0.00192 2.23328 A44 2.04460 -0.00011 0.00320 -0.00755 -0.00435 2.04025 A45 2.00705 0.00048 -0.00015 0.00269 0.00254 2.00959 A46 1.96688 -0.00002 -0.00264 0.00543 0.00279 1.96967 A47 2.19159 -0.00035 -0.00217 0.00318 0.00101 2.19260 A48 2.12343 0.00037 0.00523 -0.00941 -0.00418 2.11925 A49 1.94709 0.00007 -0.00149 0.00325 0.00177 1.94886 A50 2.10230 -0.00006 0.00333 -0.00704 -0.00371 2.09859 A51 2.23370 -0.00001 -0.00176 0.00369 0.00193 2.23564 A52 2.00070 -0.00024 0.00088 -0.00271 -0.00181 1.99888 A53 2.09108 0.00017 -0.00371 0.00825 0.00454 2.09562 A54 2.19137 0.00006 0.00278 -0.00551 -0.00273 2.18863 A55 2.12222 0.00013 0.00496 -0.00975 -0.00479 2.11743 A56 2.08120 -0.00016 -0.00137 0.00225 0.00088 2.08207 A57 2.07977 0.00003 -0.00359 0.00750 0.00391 2.08368 A58 2.10598 -0.00004 0.00228 -0.00483 -0.00255 2.10343 A59 2.10364 0.00004 -0.00352 0.00743 0.00392 2.10755 A60 2.07354 -0.00000 0.00123 -0.00258 -0.00136 2.07219 A61 2.09011 -0.00003 0.00266 -0.00556 -0.00289 2.08722 A62 2.10170 0.00003 0.00200 -0.00397 -0.00197 2.09973 A63 2.09136 -0.00000 -0.00466 0.00953 0.00487 2.09623 A64 2.09455 0.00005 -0.00610 0.01275 0.00666 2.10120 A65 2.09258 0.00001 0.00251 -0.00511 -0.00261 2.08997 A66 2.09606 -0.00007 0.00359 -0.00764 -0.00405 2.09201 A67 2.09075 -0.00004 0.00440 -0.00923 -0.00483 2.08593 A68 2.09076 0.00002 -0.00505 0.01046 0.00541 2.09618 A69 2.10167 0.00002 0.00065 -0.00123 -0.00059 2.10108 A70 2.10520 0.00002 0.00033 -0.00062 -0.00029 2.10491 A71 2.07499 0.00002 -0.00430 0.00902 0.00471 2.07970 A72 2.10300 -0.00004 0.00397 -0.00839 -0.00442 2.09858 A73 3.14114 -0.00007 -0.00234 0.00125 -0.00109 3.14005 A74 3.14147 -0.00001 -0.00032 -0.00003 -0.00035 3.14111 D1 -0.00666 0.00013 0.00887 -0.01026 -0.00138 -0.00804 D2 3.08079 0.00018 0.01829 -0.02717 -0.00888 3.07191 D3 0.00107 -0.00014 -0.01151 0.01478 0.00327 0.00434 D4 3.12946 -0.00004 -0.00497 0.00749 0.00251 3.13197 D5 -2.87628 -0.00039 -0.00420 -0.00041 -0.00461 -2.88089 D6 -0.81122 0.00039 -0.00784 0.01458 0.00672 -0.80450 D7 1.25499 -0.00027 -0.01239 0.01889 0.00652 1.26151 D8 0.00322 0.00008 0.00242 -0.00217 0.00025 0.00348 D9 3.13785 0.00003 0.00203 -0.00317 -0.00115 3.13671 D10 -0.01340 -0.00006 -0.00262 0.00373 0.00110 -0.01230 D11 3.13021 0.00001 -0.00374 0.00850 0.00476 3.13496 D12 -0.01592 0.00003 -0.00051 0.00251 0.00201 -0.01391 D13 -3.01805 -0.00009 0.00755 -0.01878 -0.01126 -3.02931 D14 0.00789 -0.00007 -0.00117 -0.00027 -0.00145 0.00644 D15 -3.12687 -0.00002 -0.00078 0.00070 -0.00008 -3.12695 D16 0.01940 0.00003 0.00221 -0.00432 -0.00211 0.01728 D17 -3.12410 -0.00003 0.00327 -0.00882 -0.00554 -3.12964 D18 3.00551 0.00009 -0.00826 0.02209 0.01381 3.01932 D19 -0.13798 0.00003 -0.00721 0.01760 0.01038 -0.12760 D20 1.73389 0.00000 -0.02104 0.04194 0.02090 1.75479 D21 -0.37499 0.00000 -0.01666 0.03480 0.01814 -0.35685 D22 -2.46731 0.00018 -0.01511 0.03321 0.01810 -2.44920 D23 -1.23765 -0.00015 -0.01043 0.01440 0.00396 -1.23368 D24 2.93666 -0.00016 -0.00605 0.00726 0.00121 2.93786 D25 0.84434 0.00002 -0.00450 0.00567 0.00117 0.84551 D26 0.01056 -0.00008 -0.00358 0.00257 -0.00101 0.00955 D27 -3.07929 -0.00010 -0.01235 0.01831 0.00596 -3.07333 D28 -0.00994 -0.00003 -0.00553 0.00918 0.00365 -0.00629 D29 3.14091 0.00005 -0.00116 0.00503 0.00388 -3.13840 D30 1.19722 0.00049 0.02572 0.00129 0.02700 1.22423 D31 -0.88723 -0.00008 0.03349 -0.02118 0.01229 -0.87494 D32 -2.94227 0.00035 0.01882 0.01221 0.03105 -2.91123 D33 -3.00497 0.00025 0.01944 0.01001 0.02944 -2.97553 D34 1.19377 -0.00032 0.02720 -0.01247 0.01472 1.20849 D35 -0.86128 0.00011 0.01254 0.02093 0.03348 -0.82780 D36 -0.90580 0.00034 0.01966 0.01075 0.03040 -0.87539 D37 -2.99025 -0.00022 0.02743 -0.01173 0.01569 -2.97456 D38 1.23789 0.00020 0.01276 0.02167 0.03445 1.27234 D39 -0.05313 -0.00053 -0.05295 -0.06257 -0.11553 -0.16866 D40 -3.09072 -0.00074 -0.04892 -0.08424 -0.13321 3.05926 D41 1.96280 -0.00033 -0.05779 -0.04796 -0.10571 1.85709 D42 -1.07479 -0.00053 -0.05377 -0.06963 -0.12339 -1.19818 D43 -2.18723 -0.00032 -0.03950 -0.08667 -0.12614 -2.31338 D44 1.05836 -0.00052 -0.03548 -0.10834 -0.14383 0.91454 D45 0.09849 -0.00023 -0.00629 0.00297 -0.00332 0.09517 D46 -3.02221 -0.00016 0.00668 -0.01881 -0.01213 -3.03434 D47 -1.97124 0.00012 -0.00577 0.00445 -0.00127 -1.97251 D48 1.19124 0.00019 0.00720 -0.01733 -0.01008 1.18116 D49 2.21923 -0.00025 -0.01668 0.02431 0.00757 2.22680 D50 -0.90148 -0.00018 -0.00371 0.00252 -0.00123 -0.90271 D51 -3.07253 -0.00002 0.00781 -0.01923 -0.01143 -3.08397 D52 -0.01261 -0.00005 -0.01044 0.01643 0.00598 -0.00663 D53 -0.03303 0.00021 0.00351 0.00290 0.00634 -0.02669 D54 3.02689 0.00019 -0.01475 0.03856 0.02376 3.05065 D55 0.05265 -0.00037 -0.00041 -0.01131 -0.01175 0.04090 D56 3.13227 0.00010 -0.00423 0.01386 0.00959 -3.14133 D57 -2.98577 -0.00063 0.00370 -0.03325 -0.02957 -3.01534 D58 0.09385 -0.00015 -0.00012 -0.00809 -0.00822 0.08563 D59 3.13653 0.00003 0.01160 -0.02311 -0.01152 3.12501 D60 -0.07040 -0.00005 -0.00474 0.00608 0.00130 -0.06909 D61 0.07375 0.00003 0.02888 -0.05705 -0.02818 0.04557 D62 -3.13317 -0.00005 0.01254 -0.02786 -0.01536 3.13465 D63 -3.09673 -0.00016 -0.01594 0.02424 0.00829 -3.08845 D64 0.11611 -0.00006 0.00154 -0.00562 -0.00410 0.11202 D65 0.11103 -0.00008 0.00040 -0.00493 -0.00454 0.10648 D66 -2.95931 0.00002 0.01787 -0.03479 -0.01692 -2.97624 D67 -0.04918 0.00012 0.00370 -0.00158 0.00212 -0.04706 D68 3.01764 0.00001 -0.01464 0.02976 0.01511 3.03274 D69 3.02523 0.00049 -0.00811 0.03469 0.02652 3.05176 D70 -0.05235 -0.00002 -0.00403 0.00838 0.00435 -0.04800 D71 0.09277 0.00006 -0.00204 0.00660 0.00455 0.09731 D72 -3.10752 0.00009 0.00794 -0.01126 -0.00333 -3.11085 D73 -3.06934 -0.00002 -0.01473 0.02788 0.01316 -3.05618 D74 0.01356 0.00002 -0.00475 0.01002 0.00528 0.01884 D75 0.00473 0.00014 0.01237 -0.01705 -0.00468 0.00006 D76 3.13645 0.00005 0.00766 -0.01254 -0.00488 3.13157 D77 -3.12242 0.00002 0.00519 -0.00897 -0.00378 -3.12621 D78 0.00930 -0.00006 0.00048 -0.00446 -0.00398 0.00531 D79 -3.05087 -0.00006 -0.00041 -0.00279 -0.00320 -3.05407 D80 0.08990 -0.00005 -0.00067 -0.00134 -0.00201 0.08788 D81 0.10107 0.00003 0.00450 -0.00745 -0.00295 0.09812 D82 -3.04135 0.00005 0.00424 -0.00601 -0.00177 -3.04312 D83 -3.13869 0.00002 0.00061 -0.00040 0.00021 -3.13848 D84 0.01112 0.00001 0.00188 -0.00335 -0.00147 0.00966 D85 0.00373 -0.00000 0.00086 -0.00184 -0.00097 0.00275 D86 -3.12964 -0.00001 0.00214 -0.00479 -0.00265 -3.13230 D87 3.13908 -0.00002 -0.00114 0.00132 0.00018 3.13926 D88 -0.00179 -0.00001 -0.00134 0.00219 0.00084 -0.00095 D89 -0.00332 -0.00000 -0.00138 0.00271 0.00133 -0.00199 D90 3.13899 0.00001 -0.00159 0.00359 0.00200 3.14099 D91 -0.00149 0.00000 0.00023 -0.00028 -0.00005 -0.00154 D92 -3.14012 -0.00000 0.00045 -0.00104 -0.00059 -3.14071 D93 3.13202 0.00001 -0.00105 0.00267 0.00162 3.13364 D94 -0.00661 0.00001 -0.00083 0.00191 0.00108 -0.00553 D95 -0.00120 -0.00000 -0.00083 0.00157 0.00074 -0.00046 D96 -3.14144 -0.00001 -0.00028 0.00032 0.00003 -3.14141 D97 3.13745 0.00000 -0.00103 0.00230 0.00126 3.13872 D98 -0.00279 0.00000 -0.00049 0.00105 0.00056 -0.00223 D99 0.00160 -0.00000 0.00031 -0.00070 -0.00039 0.00122 D100 -3.14084 -0.00000 0.00064 -0.00143 -0.00079 3.14156 D101 -3.14134 0.00000 -0.00023 0.00056 0.00032 -3.14102 D102 -0.00060 0.00000 0.00010 -0.00017 -0.00008 -0.00068 D103 0.00068 0.00000 0.00080 -0.00146 -0.00066 0.00002 D104 3.14154 -0.00001 0.00101 -0.00234 -0.00133 3.14021 D105 -3.14006 0.00001 0.00048 -0.00073 -0.00026 -3.14032 D106 0.00080 -0.00001 0.00068 -0.00161 -0.00093 -0.00013 Item Value Threshold Converged? Maximum Force 0.001744 0.000002 NO RMS Force 0.000361 0.000001 NO Maximum Displacement 0.462671 0.000006 NO RMS Displacement 0.077838 0.000004 NO Predicted change in Energy=-3.589724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.211616 5.312427 7.779448 2 9 0 -0.022795 7.405813 1.297027 3 9 0 2.854195 10.079855 5.049379 4 8 0 2.769840 5.855291 5.077395 5 1 0 1.830988 5.663586 5.046537 6 7 0 4.809454 6.266676 1.476556 7 7 0 4.807180 8.240791 2.562805 8 7 0 4.698477 7.216181 3.438674 9 7 0 1.911268 7.697319 8.761506 10 7 0 -0.131889 9.232274 15.900999 11 6 0 4.875297 7.621463 1.402577 12 6 0 4.688862 6.050252 2.771977 13 6 0 4.458175 7.462943 4.836590 14 6 0 2.968243 7.246218 5.179318 15 6 0 2.070750 8.036319 4.167740 16 6 0 1.367078 7.350284 3.180549 17 6 0 0.637408 8.077389 2.257998 18 6 0 0.522378 9.466613 2.338783 19 6 0 1.262451 10.122425 3.294380 20 6 0 2.039114 9.426950 4.168981 21 6 0 2.618098 7.777704 6.500301 22 6 0 2.236801 7.073041 7.626249 23 6 0 1.769345 5.490224 9.396086 24 6 0 1.653488 6.833435 9.753408 25 6 0 1.272782 7.330545 11.081755 26 6 0 1.099150 6.459631 12.161181 27 6 0 0.737279 6.944873 13.402782 28 6 0 0.545783 8.318710 13.578094 29 6 0 0.718986 9.199452 12.506150 30 6 0 1.079908 8.702997 11.269389 31 6 0 0.172025 8.823823 14.859735 32 1 0 4.982715 8.161021 0.477665 33 1 0 4.598827 5.102508 3.270262 34 1 0 1.419401 6.278688 3.077307 35 1 0 -0.183288 9.967800 1.686787 36 1 0 2.647919 8.851235 6.618865 37 1 0 1.600877 4.623258 10.010147 38 1 0 1.250519 5.398063 12.043341 39 1 0 0.605017 6.269852 14.233536 40 1 0 0.569985 10.258642 12.646629 41 1 0 1.215394 9.371655 10.434200 42 1 0 4.751879 8.482673 5.048321 43 1 0 5.044016 6.775105 5.439597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.169145 0.000000 3 F 5.531234 5.432101 0.000000 4 O 2.812012 4.949152 4.225499 0.000000 5 H 2.781545 4.531081 4.533254 0.958721 0.000000 6 N 6.883735 4.967947 5.579286 4.158762 4.688256 7 N 6.521168 5.062415 3.657780 4.020513 4.654958 8 N 5.352670 5.187776 3.767808 2.873511 3.635694 9 N 2.596605 7.716477 4.510596 4.207480 4.235978 10 N 9.317553 14.718147 11.286840 11.703608 11.593436 11 C 7.286379 4.903973 4.840218 4.588746 5.136102 12 C 5.635238 5.119838 4.978982 3.005929 3.672953 13 C 4.281607 5.710592 3.076728 2.343716 3.191219 14 C 3.327568 4.903464 2.838907 1.408697 1.953383 15 C 4.525911 3.608526 2.359474 2.464362 2.541581 16 C 5.100587 2.341471 3.626927 2.792986 2.557749 17 C 6.372563 1.345491 4.088499 4.175402 3.876472 18 C 7.050647 2.372629 3.627777 5.058926 4.848445 19 C 6.644760 3.608498 2.369701 4.864133 4.824369 20 C 5.476726 4.072418 1.365921 3.757116 3.869927 21 C 2.806962 5.846937 2.731450 2.396530 2.683741 22 C 1.767446 6.728712 4.007789 2.874666 2.967518 23 C 1.685447 8.513283 6.413694 4.448073 4.353438 24 C 2.553721 8.639903 5.840277 4.905926 4.853317 25 C 3.982391 9.870415 6.815361 6.361596 6.286033 26 C 4.664037 10.962840 8.170920 7.303182 7.196349 27 C 6.038247 12.138347 9.169994 8.638898 8.524360 28 C 6.740700 12.328069 9.009406 9.125610 9.027121 29 C 6.299097 11.375931 7.806258 8.400942 8.329749 30 C 4.995640 10.116652 6.613045 7.021830 6.966063 31 C 8.162126 13.638026 10.247670 10.547749 10.442132 32 H 8.313213 5.128043 5.395654 5.600957 6.086473 33 H 5.106428 5.527953 5.566236 2.679105 3.336300 34 H 4.865326 2.553377 4.516256 2.450164 2.103717 35 H 8.032968 2.596430 4.532757 6.093432 5.819922 36 H 3.749730 6.127309 2.003832 3.371450 3.647012 37 H 2.413291 9.289638 7.480273 5.216936 5.076677 38 H 4.371707 11.006164 8.567757 7.144355 7.025861 39 H 6.719603 13.001454 10.194296 9.417709 9.288246 40 H 7.130880 11.717657 7.935225 9.028963 8.970288 41 H 4.951515 9.427914 5.673051 6.593669 6.569296 42 H 4.895146 6.166794 2.480362 3.291270 4.059416 43 H 3.954342 6.575047 3.983586 2.479742 3.422501 6 7 8 9 10 6 N 0.000000 7 N 2.253236 0.000000 8 N 2.182609 1.352327 0.000000 9 N 7.969738 6.863350 6.027651 0.000000 10 N 15.533068 14.257800 13.516901 7.583069 0.000000 11 C 1.358402 1.316941 2.083556 7.933792 15.423062 12 C 1.318900 2.203681 1.343118 6.804581 14.343505 13 C 3.583892 2.428364 1.439725 4.684724 12.108689 14 C 4.249706 3.349180 2.454476 3.762016 11.336211 15 C 4.227837 3.178943 2.847651 4.609018 11.997970 16 C 3.990959 3.606787 3.344074 5.618154 12.945989 17 C 4.614683 4.184089 4.316012 6.637981 13.713390 18 C 5.418676 4.462326 4.869703 6.805203 13.580011 19 C 5.545495 4.079320 4.502594 6.015943 12.714692 20 C 4.991119 3.413058 3.534553 4.909099 11.932786 21 C 5.685355 4.528842 3.743908 2.370468 9.902087 22 C 6.714722 5.797324 4.859643 1.335853 8.873807 23 C 8.518456 7.967922 6.859264 2.300892 7.741545 24 C 8.876239 7.976917 7.020992 1.340379 6.836291 25 C 10.290759 9.267850 8.376465 2.434285 5.367940 26 C 11.312153 10.442741 9.466238 3.707991 4.815521 27 C 12.620516 11.651120 10.726050 4.846222 3.496962 28 C 12.993728 11.811104 11.012189 5.044819 2.586450 29 C 12.123739 10.793631 10.098953 4.207172 3.500009 30 C 10.758474 9.482131 8.753558 2.827017 4.816679 31 C 14.392854 13.154432 12.390074 6.440681 1.159062 32 H 2.148569 2.094035 3.121071 8.847080 16.284531 33 H 2.148728 3.223775 2.122712 6.641520 14.105678 34 H 3.749000 3.948620 3.429551 5.879164 13.250556 35 H 6.218520 5.353012 5.871299 7.719708 14.233322 36 H 6.147806 4.635372 4.122112 2.542654 9.696934 37 H 9.263798 8.878616 7.713795 3.332462 7.677737 38 H 11.183804 10.517201 9.446390 4.061233 5.611929 39 H 13.431971 12.559806 11.583652 5.804056 3.478420 40 H 12.596802 11.122458 10.539804 4.842891 3.483817 41 H 10.138912 8.725746 8.106499 2.466890 5.632095 42 H 4.203744 2.497870 2.048858 4.740633 11.924500 43 H 4.002401 3.237323 2.077893 4.658291 11.927640 11 12 13 14 15 11 C 0.000000 12 C 2.092538 0.000000 13 C 3.462884 2.512278 0.000000 14 C 4.247520 3.191575 1.544127 0.000000 15 C 3.960267 3.570312 2.544783 1.566220 0.000000 16 C 3.942375 3.590441 3.508568 2.563130 1.392962 17 C 4.347334 4.559357 4.650263 3.828544 2.388152 18 C 4.819644 5.405439 5.073878 4.356725 2.790749 19 C 4.783972 5.347503 4.434401 3.838657 2.401654 20 C 4.353930 4.513854 3.186672 2.576753 1.390992 21 C 5.577288 4.601364 2.500578 1.466314 2.409837 22 C 6.782074 5.533775 3.587301 2.559780 3.593990 23 C 8.836588 7.260581 5.648931 4.722500 5.823147 24 C 8.985400 7.652925 5.695406 4.777162 5.728938 25 C 10.331952 9.075306 7.011872 6.141699 6.995604 26 C 11.461095 10.060357 8.120303 7.270395 8.205185 27 C 12.711643 11.376703 9.353775 8.526041 9.394434 28 C 12.941177 11.793354 9.615251 8.806702 9.537298 29 C 11.960531 10.974129 8.707419 7.909283 8.526971 30 C 10.626790 9.605604 7.370978 6.540412 7.201365 31 C 14.305997 13.198804 10.985741 10.198929 10.887795 32 H 1.076162 3.131383 4.445524 5.196200 4.702312 33 H 3.147985 1.074529 2.836340 3.301331 3.975410 34 H 4.068289 3.291623 3.705629 2.784506 2.168539 35 H 5.583490 6.345287 6.143187 5.434789 3.868647 36 H 5.803724 5.177789 2.894975 2.179675 2.646739 37 H 9.685108 7.997692 6.556955 5.664496 6.782587 38 H 11.458987 9.909882 8.154143 7.313076 8.346153 39 H 13.590277 12.169361 10.226088 9.408347 10.324196 40 H 12.325548 11.497150 9.161368 8.401612 8.892839 41 H 9.900922 9.044687 6.744779 5.933275 6.463999 42 H 3.748114 3.332024 1.082100 2.174244 2.857116 43 H 4.128234 2.787067 1.086254 2.144417 3.471108 16 17 18 19 20 16 C 0.000000 17 C 1.382823 0.000000 18 C 2.429184 1.396317 0.000000 19 C 2.776449 2.376329 1.375123 0.000000 20 C 2.396075 2.727261 2.377328 1.360815 0.000000 21 C 3.573302 4.691490 4.956076 4.196835 2.913810 22 C 4.538451 5.690773 6.051920 5.386390 4.187204 23 C 6.500349 7.676393 8.195860 7.677567 6.549291 24 C 6.599367 7.665573 7.949195 7.258747 6.169348 25 C 7.901794 8.878073 9.031360 8.272721 7.264202 26 C 9.028666 10.045068 10.288543 9.594941 8.576933 27 C 10.249637 11.202624 11.349777 10.609073 9.649796 28 C 10.474795 11.323040 11.297803 10.465266 9.591124 29 C 9.529233 10.309719 10.172777 9.273831 8.444103 30 C 8.206195 9.043913 8.980517 8.102399 7.201387 31 C 11.832281 12.632400 12.542336 11.689005 10.869315 32 H 4.586469 4.696623 5.006289 5.061753 4.888064 33 H 3.937607 5.056425 6.044047 6.027566 5.104961 34 H 1.077829 2.125583 3.393072 3.853059 3.389300 35 H 3.389151 2.138569 1.083629 2.167585 3.375334 36 H 3.964269 4.863965 4.818270 3.819378 2.589213 37 H 7.357632 8.541376 9.136251 8.686593 7.575403 38 H 9.076004 10.164037 10.548069 9.943041 8.880280 39 H 11.131783 12.111224 12.317113 11.616353 10.645148 40 H 9.934816 10.615370 10.338340 9.378839 8.644106 41 H 7.531560 8.298161 8.125581 7.179338 6.319378 42 H 4.028369 4.987888 5.118439 4.235706 3.003996 43 H 4.353619 5.588981 6.107739 5.486961 4.204305 21 22 23 24 25 21 C 0.000000 22 C 1.381918 0.000000 23 C 3.786623 2.419947 0.000000 24 C 3.522048 2.218664 1.394747 0.000000 25 C 4.795785 3.596688 2.544571 1.468524 0.000000 26 C 6.007502 4.715520 3.005772 2.498878 1.397784 27 C 7.202453 5.969365 4.385747 3.764277 2.413021 28 C 7.394751 6.311552 5.194867 4.249856 2.781494 29 C 6.457416 5.535234 4.953194 3.748189 2.414209 30 C 5.095724 4.155433 3.782394 2.474360 1.398582 31 C 8.772559 7.723461 6.596649 5.677231 4.208881 32 H 6.481549 7.734727 9.848712 9.944126 11.264991 33 H 4.638223 5.332616 6.758847 7.328187 8.777594 34 H 3.924386 4.689565 6.377390 6.703198 8.074596 35 H 5.984496 7.036595 9.126595 8.846941 9.866138 36 H 1.080470 2.084662 4.447611 3.858208 4.911302 37 H 4.827451 3.476895 1.075678 2.225661 2.930085 38 H 6.185326 4.825868 2.699192 2.732485 2.158618 39 H 8.131976 6.853033 5.036309 4.635565 3.391858 40 H 6.937375 6.174993 5.894261 4.612673 3.393598 41 H 4.470327 3.769812 4.055867 2.664201 2.142137 42 H 2.675491 3.867609 6.062451 5.870082 7.059309 43 H 2.831144 3.570808 5.294166 5.487080 6.809161 26 27 28 29 30 26 C 0.000000 27 C 1.381297 0.000000 28 C 2.402089 1.398154 0.000000 29 C 2.787499 2.426399 1.398132 0.000000 30 C 2.414198 2.785635 2.400643 1.380692 0.000000 31 C 3.705557 2.443906 1.427388 2.445328 3.705325 32 H 12.429052 13.658747 13.832298 12.803990 11.488557 33 H 9.650802 10.998810 11.533540 10.823112 9.451579 34 H 9.091319 10.369403 10.732728 9.895682 8.550014 35 H 11.120468 12.134663 12.027229 10.884074 9.747905 36 H 6.231831 7.301116 7.289269 6.205011 4.909991 37 H 2.872446 4.200675 5.244029 5.286712 4.301322 38 H 1.078761 2.122290 3.373766 3.866171 3.398632 39 H 2.138887 1.078563 2.151960 3.402853 3.864179 40 H 3.866285 3.403060 2.152104 1.078804 2.139355 41 H 3.387604 3.863981 3.382477 2.137534 1.078426 42 H 8.247903 9.395683 9.511843 8.508655 7.227282 43 H 7.800076 9.054784 9.426132 8.632469 7.308721 31 32 33 34 35 31 C 0.000000 32 H 15.179788 0.000000 33 H 12.952245 4.159383 0.000000 34 H 12.118551 4.795677 3.395494 0.000000 35 H 13.227301 5.604820 7.003362 4.255785 0.000000 36 H 8.604810 6.606209 5.391858 4.546415 5.795502 37 H 6.573041 10.715447 7.392120 7.130053 10.051153 38 H 4.564105 12.463069 9.394969 9.010760 11.410368 39 H 2.665028 14.559009 11.726320 11.185917 13.104089 40 H 2.667380 13.113195 11.433877 10.398725 10.989547 41 H 4.579750 10.714052 8.999736 7.983229 8.878565 42 H 10.833065 4.587771 3.822360 4.455093 6.153161 43 H 10.801507 5.152212 2.775209 4.354845 7.183425 36 37 38 39 40 36 H 0.000000 37 H 5.520225 0.000000 38 H 6.580431 2.203850 0.000000 39 H 8.295794 4.641123 2.444103 0.000000 40 H 6.529360 6.306452 4.944928 4.293011 0.000000 41 H 4.108497 4.782855 4.287191 4.942540 2.469442 42 H 2.651244 7.031615 8.408606 10.318004 8.853056 43 H 3.382642 6.113557 7.739271 9.863739 9.170240 41 42 43 41 H 0.000000 42 H 6.504207 0.000000 43 H 6.807825 1.776015 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3414560 0.0586152 0.0556324 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4084347906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2824.3731533543 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.86D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.030771 -0.005808 0.005567 Rot= 0.999999 -0.000097 0.000211 -0.001220 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1696 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2019 754. Error on total polarization charges = 0.00572 SCF Done: E(RPW6B95D3) = -1756.78973203 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000841168 -0.000487515 -0.002141548 2 9 0.000045826 0.001285067 0.001740171 3 9 0.003070933 0.003323293 -0.003367142 4 8 0.006179146 0.000744616 0.000221208 5 1 -0.006319318 0.000321505 -0.000853470 6 7 -0.000107003 -0.001962242 0.000589635 7 7 -0.000243556 0.002852726 0.001956763 8 7 0.000994707 0.002643782 -0.000572864 9 7 -0.000433487 -0.001243282 0.001145008 10 7 0.000223502 -0.000262659 -0.000732541 11 6 -0.000701180 -0.004161692 0.005364041 12 6 0.000763996 0.001372014 -0.005241772 13 6 -0.001962560 -0.000111375 -0.003433706 14 6 -0.001374393 0.002642611 0.000058695 15 6 0.000639276 0.001341419 0.000825908 16 6 -0.000339513 0.000112187 0.000657981 17 6 -0.000168633 0.000406498 -0.002338344 18 6 0.001341957 -0.001240611 -0.000140184 19 6 -0.001292387 -0.001505559 -0.000422924 20 6 -0.000261724 -0.001426925 -0.000255914 21 6 -0.000325895 -0.002719210 0.004082929 22 6 0.001090739 0.000885428 -0.001634666 23 6 -0.001032659 0.001070823 0.001429238 24 6 0.000121523 -0.000138475 0.000483052 25 6 0.000195235 -0.000432088 -0.000449881 26 6 -0.000209920 0.002142348 -0.000336871 27 6 0.000139329 0.001590216 -0.001205002 28 6 -0.000262140 0.000266396 0.000925399 29 6 0.000143393 -0.002325705 0.000320703 30 6 0.000224570 -0.001374712 -0.000127070 31 6 -0.000444808 0.000454678 0.001547153 32 1 -0.000054239 0.000161690 -0.000367057 33 1 -0.000196437 -0.001269224 -0.000219805 34 1 0.000580887 -0.001151590 0.000128011 35 1 -0.000488116 0.000253929 -0.000342263 36 1 -0.000909016 -0.002302235 0.001135400 37 1 -0.000314621 -0.000489955 0.000871450 38 1 0.000303233 -0.001198334 -0.000454820 39 1 -0.000238985 -0.000177414 0.001104239 40 1 -0.000224820 0.000776900 0.000560893 41 1 0.000307082 0.000156844 -0.001138990 42 1 -0.000272337 0.002035170 -0.000234673 43 1 0.000971247 -0.000859336 0.000863628 ------------------------------------------------------------------- Cartesian Forces: Max 0.006319318 RMS 0.001642540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009557900 RMS 0.001826742 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.51D-03 DEPred=-3.59D-04 R=-4.22D+00 Trust test=-4.22D+00 RLast= 3.35D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00997 0.01185 0.01200 0.01219 Eigenvalues --- 0.01473 0.01563 0.01606 0.01659 0.01716 Eigenvalues --- 0.01717 0.01742 0.01841 0.01874 0.01991 Eigenvalues --- 0.02091 0.02122 0.02125 0.02155 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02247 Eigenvalues --- 0.02256 0.02259 0.02265 0.02276 0.02286 Eigenvalues --- 0.02322 0.02357 0.02489 0.02505 0.02549 Eigenvalues --- 0.02585 0.03440 0.04565 0.05539 0.06420 Eigenvalues --- 0.07008 0.07782 0.09193 0.12647 0.13637 Eigenvalues --- 0.15979 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16122 Eigenvalues --- 0.16595 0.17498 0.19974 0.22004 0.22051 Eigenvalues --- 0.22176 0.22976 0.23456 0.23567 0.23648 Eigenvalues --- 0.23748 0.24086 0.24482 0.24879 0.24965 Eigenvalues --- 0.24969 0.24985 0.24996 0.24999 0.25000 Eigenvalues --- 0.26355 0.27027 0.27917 0.28395 0.31600 Eigenvalues --- 0.34850 0.34943 0.35456 0.35518 0.35796 Eigenvalues --- 0.35874 0.35898 0.35952 0.35953 0.35986 Eigenvalues --- 0.36033 0.36290 0.36317 0.36357 0.37443 Eigenvalues --- 0.40049 0.41277 0.42136 0.42749 0.42946 Eigenvalues --- 0.43491 0.44417 0.45099 0.46077 0.46200 Eigenvalues --- 0.46743 0.46973 0.47283 0.47562 0.47985 Eigenvalues --- 0.48899 0.49191 0.51876 0.52267 0.52572 Eigenvalues --- 0.54184 0.54370 0.55003 0.56425 0.57296 Eigenvalues --- 0.60450 0.63907 1.28763 RFO step: Lambda=-1.84613514D-04 EMin= 2.28247463D-03 Quartic linear search produced a step of -0.83667. Iteration 1 RMS(Cart)= 0.07372688 RMS(Int)= 0.00263865 Iteration 2 RMS(Cart)= 0.00426148 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00001263 RMS(Int)= 0.00001296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33999 0.00065 0.00674 -0.00359 0.00316 3.34315 R2 3.18503 0.00258 0.01214 -0.00419 0.00795 3.19298 R3 2.54261 -0.00191 -0.00715 0.00287 -0.00428 2.53833 R4 2.58122 0.00125 -0.00955 0.00556 -0.00399 2.57723 R5 1.81172 0.00615 0.00978 -0.00178 0.00799 1.81971 R6 2.66205 -0.00099 0.00483 -0.00404 0.00079 2.66284 R7 2.56701 -0.00078 -0.00091 -0.00013 -0.00103 2.56597 R8 2.49236 -0.00434 -0.00555 0.00021 -0.00534 2.48702 R9 2.55553 -0.00281 0.00013 -0.00212 -0.00199 2.55354 R10 2.48866 0.00015 -0.00079 0.00038 -0.00041 2.48825 R11 2.53813 0.00287 0.00465 -0.00034 0.00431 2.54243 R12 2.72069 -0.00133 -0.00376 0.00095 -0.00281 2.71788 R13 2.52440 0.00092 -0.00280 0.00206 -0.00073 2.52366 R14 2.53295 0.00015 0.00351 -0.00185 0.00166 2.53461 R15 2.19031 -0.00081 -0.00054 0.00008 -0.00047 2.18984 R16 2.03365 0.00039 0.00146 -0.00052 0.00094 2.03460 R17 2.03057 0.00104 0.00257 -0.00059 0.00198 2.03255 R18 2.91798 -0.00039 -0.00190 0.00163 -0.00028 2.91770 R19 2.04487 0.00180 0.00291 -0.00113 0.00178 2.04665 R20 2.05272 0.00155 0.00368 -0.00030 0.00337 2.05610 R21 2.95973 0.00118 -0.00073 0.00095 0.00021 2.95994 R22 2.77093 0.00294 0.00151 0.00014 0.00165 2.77258 R23 2.63232 0.00092 0.00138 0.00040 0.00178 2.63410 R24 2.62859 0.00188 -0.00021 0.00072 0.00050 2.62909 R25 2.61316 0.00021 0.00101 -0.00058 0.00045 2.61360 R26 2.03680 0.00116 0.00207 -0.00037 0.00169 2.03850 R27 2.63866 -0.00250 0.00070 -0.00245 -0.00174 2.63691 R28 2.59861 -0.00106 -0.00902 0.00424 -0.00479 2.59382 R29 2.04776 0.00064 0.00100 0.00006 0.00106 2.04883 R30 2.57157 0.00065 -0.00372 0.00234 -0.00139 2.57018 R31 2.61145 0.00041 0.00349 -0.00168 0.00181 2.61326 R32 2.04179 -0.00219 0.00009 -0.00061 -0.00052 2.04127 R33 2.63569 -0.00068 -0.00655 0.00312 -0.00344 2.63225 R34 2.03274 0.00094 0.00190 -0.00012 0.00178 2.03452 R35 2.77511 -0.00015 -0.00031 0.00004 -0.00027 2.77484 R36 2.64143 -0.00059 -0.00092 0.00006 -0.00086 2.64057 R37 2.64294 -0.00122 -0.00108 -0.00044 -0.00153 2.64141 R38 2.61027 0.00115 0.00061 0.00063 0.00123 2.61151 R39 2.03856 0.00127 0.00318 -0.00050 0.00268 2.04125 R40 2.64213 -0.00086 -0.00063 -0.00037 -0.00101 2.64112 R41 2.03819 0.00099 0.00244 -0.00036 0.00208 2.04027 R42 2.64209 -0.00047 -0.00062 -0.00007 -0.00069 2.64140 R43 2.69737 0.00086 0.00076 0.00038 0.00114 2.69851 R44 2.60913 0.00140 0.00128 0.00040 0.00168 2.61081 R45 2.03864 0.00087 0.00233 -0.00043 0.00190 2.04054 R46 2.03793 0.00102 0.00211 -0.00013 0.00198 2.03991 A1 1.55259 0.00032 -0.00094 0.00102 0.00006 1.55265 A2 1.91526 -0.00278 -0.01527 0.00307 -0.01219 1.90306 A3 1.79423 -0.00247 -0.00320 -0.00351 -0.00671 1.78752 A4 1.79102 -0.00347 -0.00397 -0.00394 -0.00792 1.78310 A5 1.91430 0.00098 -0.00081 0.00260 0.00180 1.91611 A6 2.10880 -0.00168 -0.00513 -0.00121 -0.00632 2.10248 A7 2.25178 0.00068 0.00433 -0.00039 0.00397 2.25575 A8 1.95472 0.00130 0.00324 -0.00009 0.00313 1.95785 A9 2.00263 0.00404 0.00569 0.00442 0.01011 2.01275 A10 2.15518 -0.00207 -0.00347 -0.00192 -0.00540 2.14978 A11 2.12534 -0.00197 -0.00221 -0.00251 -0.00472 2.12062 A12 1.92244 0.00092 0.00226 0.00044 0.00269 1.92513 A13 2.22416 -0.00125 -0.00386 -0.00092 -0.00477 2.21939 A14 2.13657 0.00033 0.00161 0.00047 0.00208 2.13865 A15 1.93104 0.00114 0.00358 0.00015 0.00372 1.93477 A16 1.88199 -0.00033 -0.00218 -0.00315 -0.00533 1.87666 A17 1.91820 -0.00042 0.00073 0.00084 0.00156 1.91975 A18 1.92915 -0.00093 -0.00251 -0.00052 -0.00303 1.92612 A19 1.88421 0.00014 -0.00030 0.00239 0.00209 1.88629 A20 1.91954 0.00040 0.00071 0.00031 0.00103 1.92057 A21 1.83219 0.00340 -0.00074 0.00016 -0.00055 1.83164 A22 1.95052 -0.00253 -0.00838 0.00058 -0.00777 1.94275 A23 1.97082 -0.00470 -0.00795 -0.00529 -0.01323 1.95759 A24 1.91640 -0.00428 -0.00393 0.00305 -0.00089 1.91551 A25 1.96005 0.00058 0.01175 -0.00138 0.01033 1.97038 A26 1.83607 0.00713 0.00883 0.00302 0.01182 1.84789 A27 2.09296 -0.00810 -0.00117 -0.00376 -0.00491 2.08805 A28 2.11389 0.00956 -0.00364 0.00764 0.00402 2.11792 A29 2.07318 -0.00154 0.00359 -0.00353 0.00008 2.07326 A30 2.07191 0.00164 0.00537 -0.00099 0.00443 2.07634 A31 2.13295 -0.00132 -0.00138 0.00094 -0.00042 2.13253 A32 2.07657 -0.00030 -0.00487 0.00045 -0.00441 2.07216 A33 2.06344 0.00074 0.00426 -0.00126 0.00297 2.06641 A34 2.09150 -0.00043 -0.00029 -0.00062 -0.00093 2.09058 A35 2.12705 -0.00034 -0.00452 0.00174 -0.00276 2.12429 A36 2.06049 -0.00039 -0.01103 0.00526 -0.00576 2.05473 A37 2.07031 0.00017 0.00576 -0.00305 0.00272 2.07302 A38 2.15078 0.00023 0.00463 -0.00214 0.00250 2.15328 A39 2.10604 0.00224 0.02618 -0.01171 0.01442 2.12046 A40 2.05429 0.00475 0.00817 -0.00114 0.00705 2.06134 A41 2.10660 -0.00320 0.01134 -0.00843 0.00293 2.10953 A42 2.12157 -0.00168 -0.02034 0.00952 -0.01085 2.11072 A43 2.23328 -0.00371 -0.00161 -0.00352 -0.00513 2.22815 A44 2.04025 0.00345 0.00364 0.00108 0.00471 2.04497 A45 2.00959 0.00025 -0.00213 0.00243 0.00030 2.00989 A46 1.96967 -0.00117 -0.00234 0.00003 -0.00232 1.96735 A47 2.19260 -0.00054 -0.00085 -0.00113 -0.00197 2.19063 A48 2.11925 0.00172 0.00350 0.00119 0.00469 2.12393 A49 1.94886 -0.00033 -0.00148 0.00041 -0.00109 1.94776 A50 2.09859 0.00063 0.00311 -0.00054 0.00256 2.10115 A51 2.23564 -0.00030 -0.00162 0.00023 -0.00139 2.23425 A52 1.99888 -0.00011 0.00152 -0.00129 0.00021 1.99909 A53 2.09562 -0.00040 -0.00380 0.00145 -0.00235 2.09327 A54 2.18863 0.00051 0.00229 -0.00020 0.00209 2.19073 A55 2.11743 0.00131 0.00401 0.00000 0.00401 2.12144 A56 2.08207 -0.00055 -0.00073 -0.00059 -0.00133 2.08074 A57 2.08368 -0.00076 -0.00327 0.00059 -0.00268 2.08100 A58 2.10343 0.00052 0.00213 -0.00044 0.00170 2.10513 A59 2.10755 -0.00061 -0.00328 0.00067 -0.00261 2.10495 A60 2.07219 0.00009 0.00113 -0.00023 0.00090 2.07309 A61 2.08722 0.00060 0.00242 -0.00042 0.00201 2.08923 A62 2.09973 0.00028 0.00165 -0.00002 0.00163 2.10136 A63 2.09623 -0.00088 -0.00407 0.00044 -0.00363 2.09260 A64 2.10120 -0.00141 -0.00557 0.00096 -0.00461 2.09660 A65 2.08997 0.00057 0.00218 -0.00026 0.00192 2.09190 A66 2.09201 0.00084 0.00339 -0.00071 0.00268 2.09469 A67 2.08593 0.00098 0.00404 -0.00071 0.00333 2.08926 A68 2.09618 -0.00096 -0.00453 0.00065 -0.00387 2.09230 A69 2.10108 -0.00001 0.00049 0.00005 0.00054 2.10163 A70 2.10491 0.00008 0.00024 0.00000 0.00025 2.10516 A71 2.07970 -0.00067 -0.00394 0.00073 -0.00322 2.07649 A72 2.09858 0.00059 0.00370 -0.00073 0.00297 2.10154 A73 3.14005 0.00005 0.00091 -0.00271 -0.00180 3.13825 A74 3.14111 0.00002 0.00029 -0.00048 -0.00018 3.14093 D1 -0.00804 0.00020 0.00116 0.00803 0.00919 0.00115 D2 3.07191 0.00050 0.00743 0.00963 0.01705 3.08896 D3 0.00434 -0.00027 -0.00274 -0.00869 -0.01144 -0.00710 D4 3.13197 -0.00006 -0.00210 -0.00201 -0.00410 3.12787 D5 -2.88089 0.00198 0.00386 -0.00188 0.00199 -2.87890 D6 -0.80450 -0.00243 -0.00562 0.00218 -0.00346 -0.80795 D7 1.26151 0.00174 -0.00546 0.00284 -0.00262 1.25889 D8 0.00348 0.00005 -0.00021 0.00260 0.00239 0.00587 D9 3.13671 0.00009 0.00096 0.00095 0.00191 3.13862 D10 -0.01230 -0.00002 -0.00092 -0.00109 -0.00200 -0.01430 D11 3.13496 -0.00017 -0.00398 0.00125 -0.00273 3.13224 D12 -0.01391 0.00004 -0.00168 0.00207 0.00038 -0.01353 D13 -3.02931 0.00008 0.00942 -0.00544 0.00402 -3.02530 D14 0.00644 -0.00004 0.00121 -0.00293 -0.00172 0.00472 D15 -3.12695 -0.00008 0.00007 -0.00131 -0.00124 -3.12819 D16 0.01728 0.00004 0.00177 -0.00057 0.00120 0.01848 D17 -3.12964 0.00017 0.00464 -0.00277 0.00186 -3.12778 D18 3.01932 -0.00022 -0.01156 0.00769 -0.00385 3.01548 D19 -0.12760 -0.00009 -0.00868 0.00549 -0.00318 -0.13079 D20 1.75479 -0.00057 -0.01748 0.00353 -0.01396 1.74083 D21 -0.35685 0.00010 -0.01518 0.00608 -0.00910 -0.36595 D22 -2.44920 0.00006 -0.01515 0.00712 -0.00803 -2.45724 D23 -1.23368 -0.00049 -0.00332 -0.00580 -0.00911 -1.24280 D24 2.93786 0.00017 -0.00101 -0.00325 -0.00426 2.93360 D25 0.84551 0.00013 -0.00098 -0.00221 -0.00319 0.84232 D26 0.00955 -0.00005 0.00084 -0.00499 -0.00416 0.00539 D27 -3.07333 -0.00026 -0.00499 -0.00643 -0.01143 -3.08476 D28 -0.00629 -0.00016 -0.00305 -0.00179 -0.00484 -0.01113 D29 -3.13840 -0.00009 -0.00324 0.00298 -0.00027 -3.13867 D30 1.22423 -0.00003 -0.02259 0.04495 0.02236 1.24659 D31 -0.87494 0.00324 -0.01028 0.04258 0.03231 -0.84263 D32 -2.91123 -0.00322 -0.02598 0.03773 0.01175 -2.89948 D33 -2.97553 -0.00031 -0.02463 0.04077 0.01615 -2.95938 D34 1.20849 0.00296 -0.01232 0.03841 0.02610 1.23459 D35 -0.82780 -0.00350 -0.02801 0.03356 0.00554 -0.82226 D36 -0.87539 -0.00029 -0.02544 0.04234 0.01690 -0.85849 D37 -2.97456 0.00299 -0.01313 0.03997 0.02685 -2.94771 D38 1.27234 -0.00347 -0.02882 0.03513 0.00629 1.27863 D39 -0.16866 0.00184 0.09666 0.00130 0.09795 -0.07071 D40 3.05926 0.00304 0.11145 -0.00319 0.10829 -3.11564 D41 1.85709 0.00186 0.08844 0.00373 0.09214 1.94923 D42 -1.19818 0.00306 0.10324 -0.00076 0.10248 -1.09570 D43 -2.31338 0.00443 0.10554 0.00548 0.11101 -2.20237 D44 0.91454 0.00563 0.12034 0.00098 0.12135 1.03588 D45 0.09517 0.00091 0.00278 -0.00764 -0.00486 0.09031 D46 -3.03434 0.00099 0.01015 -0.00614 0.00401 -3.03033 D47 -1.97251 -0.00061 0.00107 -0.00319 -0.00212 -1.97464 D48 1.18116 -0.00053 0.00844 -0.00169 0.00675 1.18791 D49 2.22680 -0.00019 -0.00634 -0.00801 -0.01435 2.21245 D50 -0.90271 -0.00011 0.00103 -0.00651 -0.00548 -0.90819 D51 -3.08397 -0.00020 0.00957 -0.00313 0.00642 -3.07755 D52 -0.00663 0.00025 -0.00500 0.00421 -0.00081 -0.00744 D53 -0.02669 -0.00082 -0.00531 0.00181 -0.00345 -0.03014 D54 3.05065 -0.00037 -0.01988 0.00915 -0.01068 3.03997 D55 0.04090 0.00263 0.00983 0.00367 0.01353 0.05442 D56 -3.14133 -0.00088 -0.00802 0.00205 -0.00598 3.13588 D57 -3.01534 0.00415 0.02474 -0.00075 0.02402 -2.99131 D58 0.08563 0.00064 0.00688 -0.00237 0.00452 0.09014 D59 3.12501 0.00089 0.00964 0.00386 0.01349 3.13851 D60 -0.06909 0.00024 -0.00109 0.00066 -0.00043 -0.06952 D61 0.04557 0.00049 0.02358 -0.00327 0.02033 0.06590 D62 3.13465 -0.00016 0.01285 -0.00646 0.00641 3.14106 D63 -3.08845 -0.00025 -0.00693 -0.00493 -0.01185 -3.10030 D64 0.11202 -0.00041 0.00343 -0.00614 -0.00271 0.10931 D65 0.10648 0.00037 0.00380 -0.00166 0.00214 0.10862 D66 -2.97624 0.00022 0.01416 -0.00288 0.01129 -2.96495 D67 -0.04706 -0.00050 -0.00178 0.00090 -0.00087 -0.04793 D68 3.03274 -0.00034 -0.01264 0.00215 -0.01048 3.02226 D69 3.05176 -0.00352 -0.02219 -0.00045 -0.02258 3.02918 D70 -0.04800 -0.00009 -0.00364 0.00104 -0.00262 -0.05062 D71 0.09731 -0.00026 -0.00381 0.00129 -0.00252 0.09480 D72 -3.11085 -0.00004 0.00278 0.00297 0.00575 -3.10510 D73 -3.05618 -0.00033 -0.01101 -0.00020 -0.01121 -3.06739 D74 0.01884 -0.00010 -0.00442 0.00148 -0.00294 0.01590 D75 0.00006 0.00031 0.00391 0.00804 0.01195 0.01201 D76 3.13157 0.00023 0.00408 0.00299 0.00706 3.13864 D77 -3.12621 0.00007 0.00317 0.00070 0.00388 -3.12233 D78 0.00531 -0.00001 0.00333 -0.00434 -0.00101 0.00430 D79 -3.05407 -0.00003 0.00267 -0.00457 -0.00189 -3.05596 D80 0.08788 -0.00006 0.00168 -0.00370 -0.00201 0.08587 D81 0.09812 0.00004 0.00247 0.00075 0.00322 0.10134 D82 -3.04312 0.00001 0.00148 0.00162 0.00310 -3.04001 D83 -3.13848 -0.00002 -0.00018 0.00058 0.00040 -3.13808 D84 0.00966 0.00001 0.00123 -0.00001 0.00122 0.01088 D85 0.00275 0.00001 0.00081 -0.00029 0.00052 0.00328 D86 -3.13230 0.00004 0.00222 -0.00088 0.00134 -3.13096 D87 3.13926 0.00001 -0.00015 -0.00071 -0.00085 3.13841 D88 -0.00095 -0.00000 -0.00070 -0.00018 -0.00089 -0.00184 D89 -0.00199 -0.00002 -0.00111 0.00015 -0.00097 -0.00295 D90 3.14099 -0.00003 -0.00167 0.00067 -0.00100 3.13999 D91 -0.00154 0.00001 0.00004 0.00020 0.00024 -0.00130 D92 -3.14071 0.00002 0.00049 -0.00016 0.00033 -3.14038 D93 3.13364 -0.00002 -0.00135 0.00078 -0.00057 3.13307 D94 -0.00553 -0.00001 -0.00091 0.00042 -0.00049 -0.00602 D95 -0.00046 -0.00001 -0.00062 0.00004 -0.00058 -0.00104 D96 -3.14141 0.00001 -0.00003 -0.00016 -0.00018 -3.14159 D97 3.13872 -0.00002 -0.00106 0.00040 -0.00066 3.13806 D98 -0.00223 -0.00000 -0.00047 0.00021 -0.00026 -0.00249 D99 0.00122 -0.00000 0.00032 -0.00018 0.00014 0.00136 D100 3.14156 0.00002 0.00066 -0.00023 0.00043 -3.14120 D101 -3.14102 -0.00002 -0.00027 0.00001 -0.00026 -3.14128 D102 -0.00068 -0.00000 0.00006 -0.00003 0.00003 -0.00065 D103 0.00002 0.00002 0.00055 0.00009 0.00064 0.00066 D104 3.14021 0.00003 0.00111 -0.00044 0.00067 3.14088 D105 -3.14032 0.00000 0.00022 0.00013 0.00035 -3.13997 D106 -0.00013 0.00001 0.00078 -0.00040 0.00038 0.00026 Item Value Threshold Converged? Maximum Force 0.009558 0.000002 NO RMS Force 0.001827 0.000001 NO Maximum Displacement 0.442639 0.000006 NO RMS Displacement 0.074585 0.000004 NO Predicted change in Energy=-2.318249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223278 5.325710 7.770535 2 9 0 -0.193102 7.327367 1.467087 3 9 0 3.068455 10.096625 4.815144 4 8 0 2.785884 5.878692 5.104711 5 1 0 1.839345 5.703115 5.082076 6 7 0 4.796652 6.312744 1.457131 7 7 0 4.804831 8.278136 2.572526 8 7 0 4.708761 7.240386 3.432637 9 7 0 1.929332 7.701379 8.774576 10 7 0 -0.166442 9.209981 15.905831 11 6 0 4.857732 7.668288 1.406741 12 6 0 4.691925 6.081991 2.748579 13 6 0 4.481747 7.473125 4.833645 14 6 0 2.993396 7.269799 5.190499 15 6 0 2.093518 8.043691 4.168390 16 6 0 1.297573 7.330915 3.273182 17 6 0 0.567224 8.025836 2.326330 18 6 0 0.543210 9.420719 2.297163 19 6 0 1.373459 10.091905 3.159830 20 6 0 2.153976 9.428991 4.054900 21 6 0 2.645946 7.800666 6.513410 22 6 0 2.259869 7.089220 7.634633 23 6 0 1.754110 5.490647 9.385341 24 6 0 1.653886 6.829615 9.755965 25 6 0 1.266241 7.320331 11.084526 26 6 0 1.070281 6.447364 12.157864 27 6 0 0.701527 6.929905 13.399218 28 6 0 0.524381 8.303956 13.583454 29 6 0 0.720654 9.185845 12.516917 30 6 0 1.088853 8.692972 11.279877 31 6 0 0.143368 8.806132 14.864785 32 1 0 4.951410 8.219999 0.486937 33 1 0 4.607770 5.125338 3.232932 34 1 0 1.281418 6.252529 3.251494 35 1 0 -0.168829 9.916971 1.647389 36 1 0 2.673113 8.873415 6.637074 37 1 0 1.566758 4.619591 9.989717 38 1 0 1.210856 5.383531 12.034222 39 1 0 0.552129 6.252347 14.226425 40 1 0 0.583055 10.246731 12.663798 41 1 0 1.242788 9.363711 10.448203 42 1 0 4.785195 8.490319 5.048625 43 1 0 5.069470 6.775472 5.426680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.041235 0.000000 3 F 5.675411 5.432867 0.000000 4 O 2.780096 4.919891 4.237293 0.000000 5 H 2.741834 4.453895 4.570000 0.962952 0.000000 6 N 6.888800 5.091877 5.346090 4.187652 4.717789 7 N 6.511569 5.206275 3.369160 4.030563 4.660760 8 N 5.353594 5.281971 3.572119 2.889203 3.649301 9 N 2.595825 7.618662 4.765701 4.186141 4.199491 10 N 9.326380 14.560985 11.586804 11.682376 11.553137 11 C 7.275019 5.062687 4.551434 4.601108 5.145936 12 C 5.646789 5.201603 4.798295 3.037381 3.704857 13 C 4.282219 5.762741 2.980015 2.343426 3.190132 14 C 3.321016 4.901111 2.852625 1.409113 1.948869 15 C 4.514389 3.610927 2.362908 2.458310 2.525415 16 C 5.010386 2.341817 3.628060 2.771014 2.493060 17 C 6.298616 1.343225 4.091275 4.153562 3.821971 18 C 7.039143 2.369241 3.629593 5.045579 4.822477 19 C 6.685612 3.600301 2.369198 4.850636 4.813893 20 C 5.536033 4.077055 1.363811 3.755799 3.877658 21 C 2.807921 5.809440 2.886875 2.387048 2.664404 22 C 1.769117 6.641717 4.200931 2.853519 2.934907 23 C 1.689651 8.358465 6.620366 4.420286 4.309351 24 C 2.554970 8.506740 6.089833 4.880557 4.811304 25 C 3.984592 9.727532 7.089495 6.336073 6.242856 26 C 4.672918 10.801077 8.439511 7.281047 7.156267 27 C 6.047416 11.972222 9.450756 8.616753 8.483779 28 C 6.748795 12.176817 9.304259 9.104141 8.987043 29 C 6.299735 11.242226 8.103024 8.375155 8.285997 30 C 4.994082 9.989952 6.905203 6.995195 6.922082 31 C 8.171153 13.483259 10.545937 10.526720 10.402233 32 H 8.298820 5.312579 5.079432 5.612046 6.093846 33 H 5.129892 5.569158 5.439355 2.718524 3.378955 34 H 4.708272 2.552175 4.518361 2.416110 1.991022 35 H 8.018403 2.595987 4.532876 6.082031 5.795380 36 H 3.751439 6.110174 2.229791 3.365890 3.628222 37 H 2.419585 9.113967 7.683047 5.189883 5.033217 38 H 4.382621 10.835772 8.819241 7.123483 6.987809 39 H 6.732749 12.826213 10.472945 9.398666 9.250822 40 H 7.130975 11.597045 8.234143 9.004000 8.927779 41 H 4.943351 9.320350 5.966706 6.563490 6.523126 42 H 4.897649 6.242060 2.362610 3.289527 4.055572 43 H 3.961852 6.608905 3.925315 2.474397 3.420878 6 7 8 9 10 6 N 0.000000 7 N 2.259854 0.000000 8 N 2.184231 1.351276 0.000000 9 N 7.980905 6.860508 6.039376 0.000000 10 N 15.549637 14.260397 13.536155 7.584388 0.000000 11 C 1.357855 1.316727 2.075945 7.928533 15.422152 12 C 1.316075 2.206081 1.345398 6.824000 14.370154 13 C 3.584201 2.421794 1.438238 4.700836 12.133245 14 C 4.255082 3.339435 2.456303 3.763523 11.338749 15 C 4.201671 3.154832 2.833042 4.621805 12.009795 16 C 4.071642 3.699865 3.416112 5.549928 12.855273 17 C 4.645240 4.252245 4.358116 6.598522 13.650763 18 C 5.334505 4.420717 4.836835 6.843562 13.628788 19 C 5.375825 3.925430 4.396570 6.127723 12.868941 20 C 4.841811 3.247912 3.421130 5.030949 12.077950 21 C 5.692575 4.518776 3.749705 2.374082 9.905214 22 C 6.723073 5.789238 4.865871 1.335464 8.876786 23 C 8.531672 7.968152 6.872135 2.300233 7.748468 24 C 8.889026 7.976745 7.034591 1.341256 6.841096 25 C 10.303678 9.267856 8.390992 2.433261 5.372927 26 C 11.331798 10.448794 9.486676 3.709064 4.817550 27 C 12.639794 11.656419 10.746491 4.846647 3.497889 28 C 13.010186 11.813698 11.030835 5.046017 2.586804 29 C 12.132079 10.788668 10.110092 4.203529 3.503179 30 C 10.765667 9.476209 8.763157 2.822444 4.821050 31 C 14.409553 13.157038 12.409206 6.442110 1.158816 32 H 2.145425 2.091542 3.113787 8.836679 16.276203 33 H 2.144546 3.227244 2.126854 6.672319 14.144956 34 H 3.947181 4.120500 3.571464 5.746599 13.075744 35 H 6.138620 5.317796 5.843124 7.752930 14.275960 36 H 6.156157 4.628081 4.132683 2.548685 9.699804 37 H 9.279225 8.881711 7.728910 3.332483 7.686096 38 H 11.206972 10.527065 9.469452 4.063732 5.614982 39 H 13.456392 12.569910 11.608603 5.806809 3.476255 40 H 12.602383 11.114519 10.548645 4.839145 3.485308 41 H 10.137935 8.711654 8.107999 2.456769 5.638729 42 H 4.200094 2.485251 2.044406 4.760367 11.954729 43 H 4.005729 3.236391 2.079054 4.682540 11.964707 11 12 13 14 15 11 C 0.000000 12 C 2.084313 0.000000 13 C 3.452989 2.515339 0.000000 14 C 4.236906 3.202946 1.543981 0.000000 15 C 3.925369 3.551880 2.543963 1.566332 0.000000 16 C 4.033876 3.654674 3.548835 2.560401 1.393906 17 C 4.402494 4.579300 4.681412 3.829017 2.392296 18 C 4.741200 5.344410 5.073356 4.359044 2.793054 19 C 4.592102 5.221183 4.395580 3.835635 2.393921 20 C 4.174101 4.398871 3.138530 2.579984 1.391255 21 C 5.566651 4.616690 2.509793 1.467186 2.421437 22 C 6.772803 5.550039 3.595784 2.558214 3.599101 23 C 8.833610 7.281968 5.664641 4.722066 5.818059 24 C 8.982069 7.674118 5.713155 4.778235 5.734828 25 C 10.328573 9.097077 7.031098 6.142082 7.002897 26 C 11.463948 10.088828 8.144598 7.274541 8.211392 27 C 12.713724 11.405190 9.378390 8.529435 9.401401 28 C 12.940416 11.819478 9.638993 8.809495 9.548474 29 C 11.952172 10.992057 8.724213 7.906515 8.537398 30 C 10.617591 9.621974 7.386044 6.537065 7.211391 31 C 14.305204 13.225458 11.010095 10.201705 10.899415 32 H 1.076661 3.123049 4.435344 5.182683 4.663876 33 H 3.140709 1.075577 2.844340 3.322196 3.964005 34 H 4.265854 3.451603 3.772952 2.779469 2.169901 35 H 5.511879 6.288610 6.144304 5.436986 3.870768 36 H 5.794936 5.195002 2.912787 2.183287 2.668103 37 H 9.684656 8.021182 6.574565 5.664927 6.774200 38 H 11.465740 9.941270 8.180063 7.319289 8.350260 39 H 13.597331 12.202781 10.254584 9.415038 10.331933 40 H 12.314324 11.512578 9.176273 8.397742 8.905439 41 H 9.883842 9.052648 6.751920 5.923896 6.473194 42 H 3.734209 3.331509 1.083042 2.172635 2.866952 43 H 4.123332 2.792074 1.088039 2.147143 3.471017 16 17 18 19 20 16 C 0.000000 17 C 1.383059 0.000000 18 C 2.426717 1.395395 0.000000 19 C 2.764357 2.369257 1.372588 0.000000 20 C 2.397171 2.733968 2.384172 1.360079 0.000000 21 C 3.540883 4.680110 4.982249 4.256231 2.989606 22 C 4.472883 5.649812 6.072181 5.461292 4.277877 23 C 6.399492 7.593782 8.194755 7.750707 6.639582 24 C 6.511892 7.603371 7.973778 7.364114 6.285617 25 C 7.811414 8.814327 9.063782 8.396067 7.392575 26 C 8.931400 9.970140 10.312713 9.712838 8.701869 27 C 10.151487 11.127801 11.379140 10.737542 9.781172 28 C 10.384910 11.260641 11.341423 10.609884 9.732144 29 C 9.445646 10.257545 10.223992 9.423491 8.585992 30 C 8.124403 8.993507 9.028648 8.244585 7.340061 31 C 11.741963 12.569859 12.588991 11.839439 11.012906 32 H 4.680188 4.758378 4.914355 4.842533 4.692298 33 H 3.977888 5.055772 5.987204 5.927302 5.021769 34 H 1.078726 2.123822 3.390151 3.841573 3.390683 35 H 3.388396 2.139890 1.084192 2.167195 3.380778 36 H 3.948061 4.871927 4.865270 3.907051 2.691800 37 H 7.248144 8.445654 9.125451 8.753910 7.661410 38 H 8.975280 10.081627 10.561957 10.047391 8.995821 39 H 11.031433 12.031531 12.342849 11.742500 10.775755 40 H 9.858813 10.573357 10.399567 9.538036 8.789176 41 H 7.457626 8.259002 8.181204 7.325826 6.458239 42 H 4.081656 5.041618 5.141072 4.215752 2.965115 43 H 4.378729 5.607655 6.105591 5.458739 4.174092 21 22 23 24 25 21 C 0.000000 22 C 1.382878 0.000000 23 C 3.792037 2.424089 0.000000 24 C 3.527221 2.221409 1.392926 0.000000 25 C 4.798897 3.597565 2.544207 1.468382 0.000000 26 C 6.014483 4.720881 3.011613 2.501166 1.397328 27 C 7.207867 5.973630 4.392107 3.767007 2.414360 28 C 7.398639 6.314743 5.201067 4.254308 2.786129 29 C 6.455041 5.531882 4.952705 3.747745 2.414446 30 C 5.093127 4.151036 3.779777 2.472583 1.397774 31 C 8.776065 7.726736 6.603880 5.682281 4.214119 32 H 6.466018 7.720921 9.841427 9.935881 11.256055 33 H 4.665584 5.361385 6.791831 7.360704 8.810865 34 H 3.859892 4.568296 6.199031 6.540635 7.905494 35 H 6.006652 7.052790 9.119537 8.865837 9.892499 36 H 1.080195 2.085485 4.454285 3.865672 4.916420 37 H 4.834108 3.482225 1.076620 2.224059 2.929661 38 H 6.195271 4.833858 2.706135 2.734573 2.157819 39 H 8.140759 6.860645 5.045893 4.640271 3.394417 40 H 6.932966 6.170420 5.894064 4.612901 3.394799 41 H 4.460331 3.758183 4.048672 2.658916 2.140294 42 H 2.682835 3.876569 6.082156 5.892545 7.084068 43 H 2.847012 3.587109 5.321032 5.514694 6.839053 26 27 28 29 30 26 C 0.000000 27 C 1.381950 0.000000 28 C 2.403590 1.397619 0.000000 29 C 2.783960 2.422414 1.397767 0.000000 30 C 2.411216 2.783889 2.403421 1.381580 0.000000 31 C 3.708149 2.445333 1.427991 2.447432 3.709220 32 H 12.426421 13.654774 13.824775 12.788768 11.473038 33 H 9.691027 11.039410 11.571992 10.853099 9.479668 34 H 8.911003 10.186826 10.560818 9.734827 8.393317 35 H 11.137489 12.156709 12.064494 10.930342 9.791055 36 H 6.239705 7.306913 7.293389 6.203407 4.908977 37 H 2.878907 4.208428 5.251289 5.287088 4.299458 38 H 1.080180 2.124595 3.376425 3.864050 3.396516 39 H 2.141368 1.079664 2.150181 3.399445 3.863530 40 H 3.863748 3.399443 2.150252 1.079809 2.141317 41 H 3.384934 3.863271 3.386590 2.140990 1.079476 42 H 8.277411 9.425691 9.541100 8.531098 7.247931 43 H 7.836454 9.091982 9.461874 8.659882 7.333623 31 32 33 34 35 31 C 0.000000 32 H 15.171794 0.000000 33 H 12.991502 4.151567 0.000000 34 H 11.945065 4.998255 3.512197 0.000000 35 H 13.267667 5.517537 6.949072 4.254939 0.000000 36 H 8.608098 6.591038 5.420255 4.502001 5.836318 37 H 6.581751 10.710819 7.426822 6.939133 10.033391 38 H 4.567911 12.465035 9.437606 8.825897 11.416738 39 H 2.663908 14.560180 11.771799 10.999135 13.121791 40 H 2.667019 13.094508 11.461599 10.248553 11.046961 41 H 4.585391 10.690593 9.019260 7.840508 8.930459 42 H 10.862932 4.572712 3.827704 4.529221 6.176253 43 H 10.838260 5.147976 2.783637 4.399345 7.182746 36 37 38 39 40 36 H 0.000000 37 H 5.528043 0.000000 38 H 6.591410 2.211395 0.000000 39 H 8.304626 4.652424 2.448370 0.000000 40 H 6.525009 6.307383 4.943806 4.289273 0.000000 41 H 4.100112 4.777221 4.284659 4.942929 2.474638 42 H 2.670360 7.053741 8.439585 10.351781 8.873209 43 H 3.407190 6.143136 7.777275 9.905328 9.195295 41 42 43 41 H 0.000000 42 H 6.516664 0.000000 43 H 6.823355 1.778887 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3386522 0.0583494 0.0557526 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4332553426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2824.3979547594 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.046802 -0.025129 0.016450 Rot= 0.999998 0.000482 -0.000098 -0.001763 Ang= 0.21 deg. B after Tr= 0.016438 -0.019525 0.010949 Rot= 1.000000 0.000583 -0.000304 -0.000553 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3047 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2714 1647. Error on total polarization charges = 0.00573 SCF Done: E(RPW6B95D3) = -1756.79127444 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000279453 -0.000236459 -0.000232460 2 9 0.000116564 0.000359487 0.000315321 3 9 0.000224936 -0.001147078 0.000349335 4 8 0.001889844 -0.000423740 -0.000728998 5 1 -0.001629753 0.000047379 -0.000206629 6 7 -0.000233212 0.000338673 0.000400802 7 7 -0.000209192 -0.000297940 -0.000026202 8 7 0.000376009 0.000007039 0.000788811 9 7 -0.000170476 -0.000353113 0.000338867 10 7 0.000082008 -0.000006903 -0.000249636 11 6 0.000227502 -0.000431757 -0.000176938 12 6 0.000236613 0.000345318 -0.000493791 13 6 -0.000530961 0.000429961 -0.000877999 14 6 -0.000009431 0.000570853 -0.000352492 15 6 0.000301818 0.000233788 0.000780051 16 6 -0.000313947 0.000152495 0.000217051 17 6 -0.000169736 -0.000059272 -0.000446877 18 6 0.000279555 -0.000240209 0.000025459 19 6 -0.000381408 -0.000555248 -0.000162875 20 6 0.000430525 -0.000028170 0.000336755 21 6 -0.000024433 0.000311858 0.000136971 22 6 0.000335755 0.000358323 -0.000190740 23 6 0.000221949 0.000238565 0.000529498 24 6 -0.000306610 0.000048080 -0.000121046 25 6 0.000048037 -0.000194045 -0.000122684 26 6 -0.000061119 0.000585935 -0.000021513 27 6 0.000067896 0.000342136 -0.000398342 28 6 -0.000068186 0.000201565 0.000221155 29 6 0.000069751 -0.000639341 -0.000010978 30 6 0.000025039 -0.000208927 0.000046648 31 6 -0.000142699 -0.000040332 0.000468100 32 1 0.000005022 0.000101827 -0.000234040 33 1 -0.000190179 -0.000396411 0.000171079 34 1 0.000037375 -0.000164784 -0.000328075 35 1 -0.000135468 0.000074739 -0.000089848 36 1 -0.000027049 0.000392051 -0.000185883 37 1 -0.000045816 -0.000110149 0.000274181 38 1 0.000088874 -0.000329702 -0.000123523 39 1 -0.000059659 -0.000063049 0.000281633 40 1 -0.000056206 0.000217573 0.000144407 41 1 0.000081595 0.000031924 -0.000275445 42 1 -0.000083869 0.000750780 -0.000042666 43 1 -0.000017806 -0.000213718 0.000273558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889844 RMS 0.000384645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567334 RMS 0.000402477 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.84D-05 DEPred=-2.32D-04 R= 1.22D-01 Trust test= 1.22D-01 RLast= 1.50D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00983 0.01180 0.01193 0.01217 Eigenvalues --- 0.01467 0.01553 0.01623 0.01673 0.01709 Eigenvalues --- 0.01716 0.01774 0.01841 0.01875 0.01994 Eigenvalues --- 0.02087 0.02122 0.02123 0.02134 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02230 0.02255 Eigenvalues --- 0.02256 0.02259 0.02266 0.02284 0.02288 Eigenvalues --- 0.02336 0.02359 0.02496 0.02508 0.02553 Eigenvalues --- 0.02584 0.03439 0.04605 0.05519 0.06683 Eigenvalues --- 0.06878 0.07936 0.09282 0.11634 0.12724 Eigenvalues --- 0.15973 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16163 Eigenvalues --- 0.16430 0.17193 0.19857 0.22004 0.22081 Eigenvalues --- 0.22194 0.22982 0.23460 0.23569 0.23684 Eigenvalues --- 0.23780 0.24080 0.24532 0.24880 0.24949 Eigenvalues --- 0.24957 0.24995 0.24998 0.25000 0.25292 Eigenvalues --- 0.26500 0.27167 0.27989 0.28454 0.34729 Eigenvalues --- 0.34906 0.35430 0.35456 0.35642 0.35799 Eigenvalues --- 0.35875 0.35900 0.35952 0.35984 0.36028 Eigenvalues --- 0.36243 0.36312 0.36332 0.36796 0.39649 Eigenvalues --- 0.40146 0.41287 0.42157 0.42471 0.42922 Eigenvalues --- 0.44324 0.44697 0.45227 0.46077 0.46201 Eigenvalues --- 0.46848 0.47285 0.47309 0.47670 0.48816 Eigenvalues --- 0.48916 0.50408 0.52208 0.52363 0.52837 Eigenvalues --- 0.54212 0.54388 0.55443 0.56427 0.57480 Eigenvalues --- 0.60451 0.63886 1.28789 RFO step: Lambda=-7.71775002D-05 EMin= 3.42980019D-03 Quartic linear search produced a step of -0.44524. Iteration 1 RMS(Cart)= 0.03732518 RMS(Int)= 0.00043391 Iteration 2 RMS(Cart)= 0.00093515 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34315 0.00039 0.00218 -0.00217 0.00001 3.34316 R2 3.19298 0.00058 0.00292 -0.00271 0.00021 3.19319 R3 2.53833 -0.00046 -0.00190 0.00196 0.00006 2.53839 R4 2.57723 -0.00021 -0.00330 0.00411 0.00081 2.57803 R5 1.81971 0.00160 0.00164 -0.00029 0.00135 1.82107 R6 2.66284 0.00039 0.00222 -0.00266 -0.00045 2.66239 R7 2.56597 -0.00036 -0.00003 -0.00039 -0.00041 2.56556 R8 2.48702 -0.00027 -0.00057 0.00014 -0.00043 2.48659 R9 2.55354 -0.00001 0.00096 -0.00150 -0.00055 2.55299 R10 2.48825 0.00022 -0.00024 0.00047 0.00024 2.48849 R11 2.54243 0.00010 0.00056 -0.00033 0.00023 2.54266 R12 2.71788 -0.00033 -0.00075 0.00044 -0.00031 2.71757 R13 2.52366 0.00029 -0.00116 0.00181 0.00064 2.52430 R14 2.53461 -0.00008 0.00113 -0.00154 -0.00041 2.53420 R15 2.18984 -0.00025 -0.00008 -0.00001 -0.00010 2.18975 R16 2.03460 0.00025 0.00036 -0.00010 0.00025 2.03485 R17 2.03255 0.00044 0.00049 0.00004 0.00053 2.03307 R18 2.91770 -0.00027 -0.00089 0.00083 -0.00006 2.91764 R19 2.04665 0.00067 0.00076 -0.00009 0.00066 2.04732 R20 2.05610 0.00028 0.00045 0.00001 0.00047 2.05656 R21 2.95994 -0.00155 -0.00049 -0.00213 -0.00261 2.95733 R22 2.77258 0.00070 0.00007 0.00086 0.00093 2.77351 R23 2.63410 0.00031 -0.00006 0.00056 0.00050 2.63460 R24 2.62909 -0.00170 -0.00033 -0.00128 -0.00162 2.62747 R25 2.61360 0.00018 0.00034 -0.00023 0.00011 2.61372 R26 2.03850 0.00017 0.00035 -0.00015 0.00020 2.03870 R27 2.63691 -0.00021 0.00115 -0.00192 -0.00077 2.63614 R28 2.59382 -0.00008 -0.00267 0.00330 0.00063 2.59445 R29 2.04883 0.00018 0.00006 0.00024 0.00030 2.04912 R30 2.57018 0.00003 -0.00136 0.00177 0.00041 2.57059 R31 2.61326 0.00059 0.00105 -0.00076 0.00029 2.61355 R32 2.04127 0.00037 0.00028 0.00013 0.00041 2.04168 R33 2.63225 -0.00027 -0.00196 0.00219 0.00023 2.63248 R34 2.03452 0.00025 0.00022 0.00016 0.00038 2.03490 R35 2.77484 -0.00009 -0.00004 -0.00008 -0.00013 2.77471 R36 2.64057 -0.00019 -0.00011 -0.00011 -0.00022 2.64035 R37 2.64141 -0.00022 0.00010 -0.00050 -0.00039 2.64102 R38 2.61151 0.00016 -0.00023 0.00058 0.00035 2.61186 R39 2.04125 0.00035 0.00050 -0.00002 0.00048 2.04172 R40 2.64112 -0.00018 0.00011 -0.00043 -0.00031 2.64080 R41 2.04027 0.00026 0.00037 -0.00001 0.00036 2.04063 R42 2.64140 -0.00009 -0.00002 -0.00012 -0.00014 2.64126 R43 2.69851 0.00019 -0.00010 0.00046 0.00036 2.69887 R44 2.61081 0.00028 -0.00007 0.00050 0.00044 2.61124 R45 2.04054 0.00024 0.00039 -0.00008 0.00031 2.04085 R46 2.03991 0.00024 0.00024 0.00014 0.00038 2.04030 A1 1.55265 0.00018 -0.00053 0.00116 0.00064 1.55329 A2 1.90306 -0.00061 -0.00270 0.00104 -0.00165 1.90141 A3 1.78752 0.00019 0.00128 -0.00215 -0.00087 1.78665 A4 1.78310 0.00013 0.00141 -0.00229 -0.00088 1.78222 A5 1.91611 -0.00024 -0.00123 0.00144 0.00021 1.91632 A6 2.10248 0.00062 0.00008 0.00036 0.00045 2.10293 A7 2.25575 -0.00039 0.00054 -0.00124 -0.00069 2.25506 A8 1.95785 0.00046 0.00033 0.00062 0.00095 1.95881 A9 2.01275 -0.00017 -0.00148 0.00260 0.00112 2.01387 A10 2.14978 0.00005 0.00055 -0.00115 -0.00060 2.14918 A11 2.12062 0.00012 0.00093 -0.00143 -0.00051 2.12012 A12 1.92513 0.00009 0.00001 0.00041 0.00041 1.92555 A13 2.21939 -0.00007 0.00007 -0.00066 -0.00059 2.21880 A14 2.13865 -0.00003 -0.00007 0.00026 0.00019 2.13884 A15 1.93477 0.00021 0.00025 0.00030 0.00055 1.93532 A16 1.87666 0.00022 0.00122 -0.00019 0.00102 1.87769 A17 1.91975 -0.00023 -0.00031 -0.00117 -0.00148 1.91827 A18 1.92612 -0.00013 0.00001 0.00014 0.00015 1.92627 A19 1.88629 -0.00023 -0.00109 -0.00005 -0.00114 1.88516 A20 1.92057 0.00016 -0.00008 0.00098 0.00090 1.92147 A21 1.83164 -0.00014 -0.00015 0.00086 0.00072 1.83235 A22 1.94275 0.00009 -0.00100 0.00177 0.00077 1.94352 A23 1.95759 0.00069 0.00166 0.00071 0.00237 1.95996 A24 1.91551 -0.00000 -0.00170 0.00091 -0.00079 1.91472 A25 1.97038 -0.00009 0.00165 -0.00238 -0.00073 1.96964 A26 1.84789 -0.00054 -0.00056 -0.00175 -0.00232 1.84557 A27 2.08805 0.00207 0.00156 0.00170 0.00326 2.09131 A28 2.11792 -0.00257 -0.00373 0.00032 -0.00340 2.11451 A29 2.07326 0.00050 0.00188 -0.00175 0.00013 2.07339 A30 2.07634 -0.00039 0.00088 -0.00167 -0.00077 2.07556 A31 2.13253 0.00043 -0.00055 0.00182 0.00128 2.13381 A32 2.07216 -0.00004 -0.00063 0.00002 -0.00061 2.07155 A33 2.06641 0.00022 0.00094 -0.00078 0.00016 2.06657 A34 2.09058 -0.00013 0.00026 -0.00082 -0.00056 2.09002 A35 2.12429 -0.00009 -0.00117 0.00144 0.00027 2.12456 A36 2.05473 -0.00001 -0.00330 0.00428 0.00098 2.05571 A37 2.07302 0.00000 0.00186 -0.00251 -0.00065 2.07237 A38 2.15328 0.00001 0.00135 -0.00178 -0.00043 2.15285 A39 2.12046 0.00001 0.00751 -0.00947 -0.00197 2.11849 A40 2.06134 -0.00155 0.00121 -0.00412 -0.00291 2.05843 A41 2.10953 0.00155 0.00473 -0.00328 0.00145 2.11098 A42 2.11072 0.00000 -0.00599 0.00745 0.00146 2.11217 A43 2.22815 0.00095 0.00143 -0.00031 0.00112 2.22927 A44 2.04497 -0.00069 -0.00016 -0.00121 -0.00137 2.04360 A45 2.00989 -0.00026 -0.00127 0.00150 0.00024 2.01013 A46 1.96735 -0.00054 -0.00021 -0.00085 -0.00106 1.96629 A47 2.19063 0.00067 0.00043 0.00046 0.00089 2.19151 A48 2.12393 -0.00013 -0.00023 0.00047 0.00024 2.12417 A49 1.94776 -0.00014 -0.00030 0.00000 -0.00029 1.94747 A50 2.10115 0.00023 0.00051 0.00011 0.00062 2.10177 A51 2.23425 -0.00009 -0.00024 -0.00009 -0.00033 2.23391 A52 1.99909 0.00005 0.00071 -0.00094 -0.00022 1.99887 A53 2.09327 -0.00001 -0.00098 0.00120 0.00022 2.09350 A54 2.19073 -0.00004 0.00029 -0.00027 0.00002 2.19075 A55 2.12144 0.00019 0.00035 0.00021 0.00056 2.12200 A56 2.08074 -0.00002 0.00020 -0.00043 -0.00023 2.08051 A57 2.08100 -0.00016 -0.00055 0.00022 -0.00033 2.08067 A58 2.10513 0.00013 0.00038 -0.00015 0.00023 2.10536 A59 2.10495 -0.00016 -0.00058 0.00021 -0.00038 2.10457 A60 2.07309 0.00003 0.00020 -0.00005 0.00015 2.07323 A61 2.08923 0.00015 0.00040 -0.00010 0.00029 2.08952 A62 2.10136 0.00006 0.00015 0.00017 0.00032 2.10168 A63 2.09260 -0.00021 -0.00055 -0.00006 -0.00061 2.09199 A64 2.09660 -0.00035 -0.00091 0.00024 -0.00068 2.09592 A65 2.09190 0.00009 0.00030 -0.00008 0.00022 2.09212 A66 2.09469 0.00025 0.00061 -0.00015 0.00046 2.09514 A67 2.08926 0.00024 0.00067 -0.00016 0.00051 2.08976 A68 2.09230 -0.00024 -0.00068 0.00004 -0.00064 2.09166 A69 2.10163 -0.00000 0.00002 0.00012 0.00014 2.10176 A70 2.10516 -0.00002 0.00002 -0.00004 -0.00002 2.10513 A71 2.07649 -0.00015 -0.00067 0.00023 -0.00044 2.07605 A72 2.10154 0.00017 0.00065 -0.00018 0.00046 2.10201 A73 3.13825 0.00018 0.00129 0.00283 0.00412 3.14237 A74 3.14093 0.00003 0.00024 0.00039 0.00062 3.14156 D1 0.00115 -0.00018 -0.00347 0.00079 -0.00268 -0.00154 D2 3.08896 -0.00014 -0.00364 0.00242 -0.00122 3.08774 D3 -0.00710 0.00018 0.00364 -0.00105 0.00258 -0.00452 D4 3.12787 0.00008 0.00071 0.00076 0.00147 3.12934 D5 -2.87890 0.00019 0.00117 0.00215 0.00332 -2.87559 D6 -0.80795 0.00015 -0.00145 0.00466 0.00320 -0.80475 D7 1.25889 -0.00001 -0.00174 0.00410 0.00236 1.26125 D8 0.00587 -0.00014 -0.00118 -0.00058 -0.00176 0.00410 D9 3.13862 0.00001 -0.00034 0.00095 0.00061 3.13922 D10 -0.01430 0.00009 0.00040 0.00058 0.00098 -0.01332 D11 3.13224 -0.00006 -0.00090 -0.00033 -0.00123 3.13100 D12 -0.01353 -0.00006 -0.00106 0.00004 -0.00102 -0.01456 D13 -3.02530 0.00004 0.00323 -0.00396 -0.00073 -3.02602 D14 0.00472 0.00013 0.00141 0.00034 0.00175 0.00647 D15 -3.12819 -0.00002 0.00059 -0.00116 -0.00057 -3.12876 D16 0.01848 -0.00002 0.00041 -0.00038 0.00003 0.01851 D17 -3.12778 0.00012 0.00164 0.00047 0.00211 -3.12567 D18 3.01548 -0.00004 -0.00444 0.00425 -0.00019 3.01529 D19 -0.13079 0.00009 -0.00320 0.00511 0.00190 -0.12889 D20 1.74083 0.00013 -0.00309 0.00528 0.00219 1.74303 D21 -0.36595 0.00002 -0.00402 0.00505 0.00103 -0.36492 D22 -2.45724 -0.00017 -0.00448 0.00466 0.00018 -2.45706 D23 -1.24280 0.00023 0.00229 0.00016 0.00245 -1.24035 D24 2.93360 0.00012 0.00136 -0.00007 0.00129 2.93490 D25 0.84232 -0.00008 0.00090 -0.00046 0.00044 0.84275 D26 0.00539 0.00013 0.00230 -0.00028 0.00202 0.00741 D27 -3.08476 0.00006 0.00243 -0.00183 0.00060 -3.08416 D28 -0.01113 0.00001 0.00053 -0.00054 -0.00002 -0.01115 D29 -3.13867 -0.00008 -0.00160 0.00013 -0.00147 -3.14014 D30 1.24659 -0.00071 -0.02198 -0.02629 -0.04827 1.19832 D31 -0.84263 -0.00074 -0.01986 -0.02932 -0.04918 -0.89181 D32 -2.89948 -0.00000 -0.01906 -0.02624 -0.04529 -2.94477 D33 -2.95938 -0.00039 -0.02030 -0.02624 -0.04654 -3.00592 D34 1.23459 -0.00042 -0.01818 -0.02928 -0.04746 1.18713 D35 -0.82226 0.00032 -0.01738 -0.02619 -0.04357 -0.86583 D36 -0.85849 -0.00041 -0.02106 -0.02500 -0.04606 -0.90455 D37 -2.94771 -0.00044 -0.01894 -0.02803 -0.04697 -2.99468 D38 1.27863 0.00030 -0.01814 -0.02495 -0.04309 1.23554 D39 -0.07071 0.00024 0.00783 -0.00377 0.00405 -0.06665 D40 -3.11564 0.00026 0.01110 -0.00698 0.00412 -3.11153 D41 1.94923 0.00012 0.00604 -0.00113 0.00490 1.95414 D42 -1.09570 0.00014 0.00931 -0.00435 0.00497 -1.09073 D43 -2.20237 -0.00032 0.00674 -0.00454 0.00219 -2.20017 D44 1.03588 -0.00030 0.01001 -0.00775 0.00226 1.03814 D45 0.09031 0.00006 0.00364 -0.00389 -0.00025 0.09006 D46 -3.03033 0.00006 0.00361 -0.00281 0.00081 -3.02952 D47 -1.97464 -0.00018 0.00151 -0.00384 -0.00233 -1.97696 D48 1.18791 -0.00018 0.00149 -0.00275 -0.00127 1.18664 D49 2.21245 0.00023 0.00302 -0.00245 0.00056 2.21301 D50 -0.90819 0.00023 0.00299 -0.00137 0.00162 -0.90657 D51 -3.07755 0.00017 0.00223 -0.00109 0.00114 -3.07642 D52 -0.00744 0.00003 -0.00230 0.00179 -0.00052 -0.00796 D53 -0.03014 -0.00002 -0.00129 0.00215 0.00087 -0.02927 D54 3.03997 -0.00016 -0.00582 0.00503 -0.00078 3.03919 D55 0.05442 0.00004 -0.00079 0.00036 -0.00044 0.05399 D56 3.13588 0.00007 -0.00161 0.00110 -0.00051 3.13537 D57 -2.99131 -0.00003 0.00247 -0.00302 -0.00054 -2.99185 D58 0.09014 0.00000 0.00165 -0.00227 -0.00062 0.08953 D59 3.13851 0.00005 -0.00088 0.00317 0.00230 3.14080 D60 -0.06952 0.00002 -0.00039 0.00032 -0.00007 -0.06959 D61 0.06590 0.00017 0.00350 0.00032 0.00381 0.06971 D62 3.14106 0.00014 0.00398 -0.00254 0.00144 -3.14068 D63 -3.10030 -0.00005 0.00159 -0.00482 -0.00323 -3.10353 D64 0.10931 -0.00001 0.00303 -0.00462 -0.00159 0.10772 D65 0.10862 -0.00004 0.00107 -0.00192 -0.00085 0.10777 D66 -2.96495 0.00001 0.00251 -0.00173 0.00078 -2.96417 D67 -0.04793 0.00000 -0.00056 0.00163 0.00108 -0.04685 D68 3.02226 -0.00004 -0.00206 0.00142 -0.00064 3.02162 D69 3.02918 -0.00007 -0.00175 0.00116 -0.00060 3.02858 D70 -0.05062 0.00001 -0.00077 0.00040 -0.00037 -0.05099 D71 0.09480 -0.00005 -0.00091 0.00019 -0.00071 0.09408 D72 -3.10510 -0.00002 -0.00108 0.00192 0.00084 -3.10426 D73 -3.06739 -0.00005 -0.00087 -0.00090 -0.00177 -3.06916 D74 0.01590 -0.00002 -0.00104 0.00082 -0.00022 0.01568 D75 0.01201 -0.00016 -0.00324 0.00116 -0.00208 0.00993 D76 3.13864 -0.00005 -0.00097 0.00045 -0.00053 3.13811 D77 -3.12233 -0.00004 -0.00004 -0.00083 -0.00087 -3.12320 D78 0.00430 0.00006 0.00222 -0.00154 0.00068 0.00499 D79 -3.05596 0.00006 0.00227 -0.00184 0.00042 -3.05554 D80 0.08587 0.00003 0.00179 -0.00183 -0.00004 0.08583 D81 0.10134 -0.00005 -0.00012 -0.00108 -0.00120 0.10014 D82 -3.04001 -0.00008 -0.00059 -0.00107 -0.00167 -3.04168 D83 -3.13808 -0.00002 -0.00027 -0.00002 -0.00029 -3.13837 D84 0.01088 -0.00001 0.00011 -0.00022 -0.00011 0.01077 D85 0.00328 0.00001 0.00020 -0.00003 0.00017 0.00345 D86 -3.13096 0.00002 0.00058 -0.00023 0.00036 -3.13060 D87 3.13841 0.00002 0.00030 -0.00006 0.00024 3.13864 D88 -0.00184 0.00001 0.00002 0.00014 0.00016 -0.00167 D89 -0.00295 -0.00001 -0.00016 -0.00005 -0.00021 -0.00317 D90 3.13999 -0.00002 -0.00044 0.00016 -0.00029 3.13970 D91 -0.00130 -0.00000 -0.00009 0.00007 -0.00002 -0.00131 D92 -3.14038 0.00001 0.00012 -0.00003 0.00009 -3.14029 D93 3.13307 -0.00002 -0.00047 0.00027 -0.00020 3.13287 D94 -0.00602 -0.00001 -0.00027 0.00017 -0.00009 -0.00611 D95 -0.00104 -0.00000 -0.00007 -0.00003 -0.00010 -0.00114 D96 -3.14159 0.00001 0.00007 0.00003 0.00009 -3.14150 D97 3.13806 -0.00001 -0.00027 0.00007 -0.00020 3.13785 D98 -0.00249 -0.00000 -0.00013 0.00012 -0.00001 -0.00250 D99 0.00136 0.00000 0.00011 -0.00005 0.00006 0.00142 D100 -3.14120 0.00001 0.00016 0.00001 0.00017 -3.14103 D101 -3.14128 -0.00001 -0.00003 -0.00011 -0.00014 -3.14141 D102 -0.00065 -0.00000 0.00002 -0.00005 -0.00003 -0.00067 D103 0.00066 0.00000 0.00001 0.00009 0.00010 0.00076 D104 3.14088 0.00001 0.00029 -0.00012 0.00017 3.14105 D105 -3.13997 -0.00000 -0.00004 0.00003 -0.00001 -3.13998 D106 0.00026 0.00001 0.00024 -0.00018 0.00007 0.00032 Item Value Threshold Converged? Maximum Force 0.002567 0.000002 NO RMS Force 0.000402 0.000001 NO Maximum Displacement 0.241794 0.000006 NO RMS Displacement 0.037381 0.000004 NO Predicted change in Energy=-8.916445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233792 5.335413 7.759891 2 9 0 -0.210860 7.363274 1.469257 3 9 0 3.055824 10.113516 4.827378 4 8 0 2.794039 5.901359 5.088368 5 1 0 1.848005 5.719611 5.063018 6 7 0 4.833202 6.223201 1.499973 7 7 0 4.799233 8.232404 2.535424 8 7 0 4.716247 7.228596 3.435781 9 7 0 1.924367 7.705956 8.769772 10 7 0 -0.168707 9.190627 15.906660 11 6 0 4.871675 7.576301 1.395959 12 6 0 4.724410 6.043367 2.798923 13 6 0 4.475899 7.512454 4.824924 14 6 0 2.989970 7.293373 5.182410 15 6 0 2.083558 8.066306 4.167490 16 6 0 1.286729 7.357056 3.269861 17 6 0 0.552611 8.057028 2.329580 18 6 0 0.525699 9.451613 2.309640 19 6 0 1.355811 10.120154 3.175020 20 6 0 2.139773 9.451650 4.063228 21 6 0 2.639490 7.816751 6.508048 22 6 0 2.259320 7.099407 7.627722 23 6 0 1.767455 5.492953 9.376370 24 6 0 1.656621 6.830468 9.749679 25 6 0 1.267682 7.315472 11.079884 26 6 0 1.079912 6.439493 12.152081 27 6 0 0.710038 6.917191 13.395180 28 6 0 0.523420 8.289380 13.582652 29 6 0 0.711645 9.174146 12.517144 30 6 0 1.081105 8.686249 11.278250 31 6 0 0.141335 8.786471 14.865857 32 1 0 4.961201 8.092047 0.454959 33 1 0 4.652334 5.105356 3.320848 34 1 0 1.273205 6.278736 3.239551 35 1 0 -0.189862 9.950105 1.665209 36 1 0 2.658285 8.889612 6.634155 37 1 0 1.588147 4.619291 9.979783 38 1 0 1.228054 5.376709 12.026075 39 1 0 0.567005 6.237230 14.221790 40 1 0 0.566862 10.233886 12.666572 41 1 0 1.229063 9.359452 10.447220 42 1 0 4.758281 8.543310 5.001952 43 1 0 5.073129 6.849032 5.447465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047029 0.000000 3 F 5.666184 5.432498 0.000000 4 O 2.787689 4.925908 4.228346 0.000000 5 H 2.751284 4.455970 4.562977 0.963668 0.000000 6 N 6.836057 5.171390 5.418971 4.139848 4.675500 7 N 6.501470 5.195491 3.439638 3.996511 4.627376 8 N 5.333352 5.306763 3.607812 2.861377 3.626534 9 N 2.595202 7.614075 4.755945 4.191138 4.206117 10 N 9.327621 14.552649 11.575829 11.688994 11.562856 11 C 7.244283 5.087526 4.637823 4.555863 5.102666 12 C 5.596033 5.278925 4.844060 2.998009 3.674867 13 C 4.287258 5.766149 2.963468 2.343861 3.190110 14 C 3.323977 4.902826 2.843166 1.408877 1.948093 15 C 4.515051 3.610965 2.360471 2.457599 2.522783 16 C 5.014413 2.342004 3.626793 2.774528 2.492323 17 C 6.302526 1.343256 4.090748 4.157140 3.822728 18 C 7.040307 2.368528 3.630242 5.046880 4.822596 19 C 6.684732 3.600621 2.370733 4.850529 4.813686 20 C 5.533314 4.076208 1.364237 3.752804 3.874638 21 C 2.808690 5.806854 2.876303 2.389163 2.666937 22 C 1.769122 6.640640 4.190609 2.858244 2.941211 23 C 1.689761 8.362671 6.610812 4.428051 4.320054 24 C 2.554911 8.505102 6.079904 4.887207 4.820314 25 C 3.984514 9.723813 7.079573 6.342535 6.251898 26 C 4.673516 10.800101 8.429350 7.288611 7.166799 27 C 6.048167 11.969740 9.440680 8.624274 8.494356 28 C 6.749507 12.170916 9.294912 9.111050 8.996800 29 C 6.299544 11.233258 8.093831 8.380586 8.293921 30 C 4.993560 9.981773 6.895678 7.000314 6.929516 31 C 8.172082 13.476588 10.536905 10.533756 10.412205 32 H 8.270419 5.320726 5.180235 5.564547 6.046044 33 H 5.060373 5.672498 5.468103 2.685332 3.358084 34 H 4.716573 2.551981 4.517130 2.423525 1.991997 35 H 8.019640 2.594327 4.534368 6.083915 5.796127 36 H 3.752306 6.102284 2.218203 3.367126 3.629591 37 H 2.420249 9.121125 7.673843 5.198444 5.045077 38 H 4.383325 10.838050 8.809049 7.131574 6.999006 39 H 6.734061 12.825761 10.463021 9.407013 9.262396 40 H 7.130863 11.585557 8.225715 9.008900 8.934989 41 H 4.942075 9.309239 5.957206 6.566952 6.528489 42 H 4.926446 6.210055 2.322581 3.293268 4.055455 43 H 3.962347 6.634088 3.887272 2.494250 3.438723 6 7 8 9 10 6 N 0.000000 7 N 2.260577 0.000000 8 N 2.184457 1.350986 0.000000 9 N 7.969307 6.885427 6.039364 0.000000 10 N 15.536323 14.296453 13.536438 7.584219 0.000000 11 C 1.357638 1.316851 2.075074 7.942075 15.445774 12 C 1.315845 2.206108 1.345519 6.801138 14.340872 13 C 3.584012 2.421712 1.438075 4.702083 12.132333 14 C 4.254775 3.340920 2.456611 3.764957 11.339592 15 C 4.251262 3.172715 2.858007 4.619112 12.006036 16 C 4.122573 3.693686 3.435932 5.547733 12.851808 17 C 4.730183 4.255224 4.387009 6.594016 13.643403 18 C 5.443601 4.449780 4.875520 6.836439 13.617242 19 C 5.484913 3.978673 4.440905 6.119874 12.856237 20 C 4.924197 3.300526 3.460329 5.024480 12.069138 21 C 5.694962 4.540815 3.754686 2.374673 9.904919 22 C 6.703873 5.802270 4.860611 1.335804 8.877462 23 C 8.483496 7.968364 6.855540 2.299992 7.750239 24 C 8.860987 7.992930 7.027455 1.341039 6.841826 25 C 10.280112 9.290879 8.386445 2.433174 5.373749 26 C 11.296077 10.465561 9.477314 3.709049 4.819196 27 C 12.608650 11.678425 10.739474 4.846767 3.499748 28 C 12.993632 11.845974 11.030143 5.046470 2.586947 29 C 12.127381 10.827280 10.114008 4.203460 3.502015 30 C 10.759161 9.511439 8.766033 2.822150 4.820643 31 C 14.395514 13.192521 12.409812 6.442746 1.158766 32 H 2.145000 2.091474 3.113013 8.860448 16.318023 33 H 2.144266 3.227523 2.127309 6.625383 14.083130 34 H 3.962676 4.092126 3.577049 5.748419 13.077227 35 H 6.256860 5.347789 5.883149 7.744739 14.261703 36 H 6.180602 4.670672 4.150154 2.549615 9.698548 37 H 9.220091 8.876043 7.708271 3.332367 7.688402 38 H 11.158516 10.534742 9.454635 4.063712 5.617460 39 H 13.418094 12.588234 11.599008 5.807245 3.478881 40 H 12.608734 11.160603 10.557303 4.839246 3.482474 41 H 10.142935 8.752878 8.115496 2.455876 5.638062 42 H 4.201473 2.486383 2.045270 4.788392 11.983609 43 H 4.003988 3.235541 2.078053 4.656902 11.931247 11 12 13 14 15 11 C 0.000000 12 C 2.083238 0.000000 13 C 3.452320 2.514886 0.000000 14 C 4.237696 3.201844 1.543949 0.000000 15 C 3.961702 3.597131 2.542099 1.564950 0.000000 16 C 4.051101 3.710150 3.551504 2.561822 1.394170 17 C 4.444892 4.656073 4.681399 3.829168 2.392029 18 C 4.820697 5.429983 5.068637 4.356999 2.792420 19 C 4.690154 5.301801 4.388307 3.832856 2.394349 20 C 4.253768 4.460404 3.130200 2.575570 1.390399 21 C 5.583361 4.609706 2.509562 1.467677 2.418584 22 C 6.773972 5.523512 3.597153 2.559497 3.597080 23 C 8.812689 7.232520 5.668308 4.724972 5.818462 24 C 8.982065 7.638316 5.715474 4.780382 5.733272 25 C 10.336112 9.063197 7.032495 6.143856 7.000757 26 C 11.461411 10.045936 8.146852 7.276932 8.210208 27 C 12.717506 11.364832 9.380050 8.531658 9.399855 28 C 12.958831 11.789050 9.639684 8.811355 9.546155 29 C 11.980806 10.970318 8.723593 7.907364 8.533825 30 C 10.642372 9.599869 7.385651 6.537824 7.207784 31 C 14.327553 13.196215 11.010536 10.203588 10.897061 32 H 1.076796 3.122071 4.434866 5.183862 4.697273 33 H 3.139885 1.075856 2.843852 3.319079 4.010316 34 H 4.246351 3.487172 3.780572 2.784147 2.170979 35 H 5.597017 6.379496 6.139648 5.435095 3.870213 36 H 5.836315 5.203747 2.910945 2.183015 2.663189 37 H 9.654403 7.964225 6.578911 5.668387 6.775698 38 H 11.450483 9.889857 8.183305 7.322138 8.350041 39 H 13.595044 12.157446 10.257033 9.417887 10.331234 40 H 12.353982 11.498528 9.174868 8.398259 8.901301 41 H 9.918345 9.039376 6.750079 5.923487 6.468183 42 H 3.735124 3.332296 1.083394 2.172977 2.842183 43 H 4.121190 2.790247 1.088287 2.146449 3.472409 16 17 18 19 20 16 C 0.000000 17 C 1.383119 0.000000 18 C 2.426594 1.394988 0.000000 19 C 2.765588 2.369892 1.372922 0.000000 20 C 2.396756 2.733055 2.383339 1.360297 0.000000 21 C 3.539370 4.676793 4.976698 4.250009 2.983246 22 C 4.472501 5.648026 6.067974 5.455987 4.272348 23 C 6.402768 7.596550 8.194609 7.748367 6.636217 24 C 6.511694 7.601392 7.968913 7.357899 6.280108 25 C 7.810158 8.810736 9.057087 8.388140 7.386289 26 C 8.931882 9.968751 10.307942 9.706236 8.696317 27 C 10.151263 11.125265 11.373059 10.729757 9.775119 28 C 10.382945 11.255509 11.332767 10.600162 9.725375 29 C 9.441651 10.249864 10.212968 9.411969 8.578185 30 C 8.120550 8.986319 9.018328 8.233705 7.332337 31 C 11.739774 12.564215 12.579696 11.829174 11.006045 32 H 4.686751 4.790731 4.996193 4.950837 4.777926 33 H 4.049698 5.148078 6.077961 6.003044 5.074876 34 H 1.078831 2.123588 3.389786 3.842848 3.390688 35 H 3.388086 2.139251 1.084349 2.167383 3.380259 36 H 3.943142 4.863787 4.854400 3.895676 2.682239 37 H 7.253224 8.450797 9.127498 8.753187 7.659086 38 H 8.977556 10.082775 10.559700 10.042798 8.991291 39 H 11.032532 12.030650 12.338285 11.735862 10.770445 40 H 9.853554 10.563726 10.386514 9.524964 8.780858 41 H 7.451671 8.249241 8.168441 7.312977 6.449283 42 H 4.056971 5.006567 5.097874 4.171442 2.926238 43 H 4.397371 5.622770 6.107249 5.448183 4.158642 21 22 23 24 25 21 C 0.000000 22 C 1.383033 0.000000 23 C 3.793119 2.424953 0.000000 24 C 3.528025 2.222224 1.393050 0.000000 25 C 4.799461 3.598258 2.544270 1.468315 0.000000 26 C 6.015333 4.721897 3.012179 2.501397 1.397212 27 C 7.208646 5.974701 4.392882 3.767388 2.414578 28 C 7.399403 6.315899 5.201965 4.254909 2.786803 29 C 6.455102 5.532295 4.952815 3.747622 2.414449 30 C 5.093076 4.151219 3.779598 2.472180 1.397566 31 C 8.776908 7.728043 6.604998 5.683073 4.214984 32 H 6.488915 7.728779 9.825827 9.945032 11.275380 33 H 4.643430 5.315253 6.718788 7.299328 8.748893 34 H 3.862033 4.571867 6.206633 6.544707 7.908583 35 H 6.000794 7.048158 9.119172 8.860039 9.884424 36 H 1.080410 2.085948 4.455402 3.866510 4.916930 37 H 4.835495 3.483338 1.076821 2.224172 2.929558 38 H 6.196336 4.834947 2.706548 2.734788 2.157695 39 H 8.141984 6.862144 5.047090 4.641009 3.394867 40 H 6.932946 6.170849 5.894344 4.612927 3.394977 41 H 4.459407 3.757500 4.048012 2.658031 2.140002 42 H 2.699164 3.901836 6.114348 5.924106 7.115696 43 H 2.825582 3.568435 5.310624 5.493807 6.813453 26 27 28 29 30 26 C 0.000000 27 C 1.382135 0.000000 28 C 2.403810 1.397453 0.000000 29 C 2.783383 2.421734 1.397694 0.000000 30 C 2.410704 2.783639 2.403911 1.381811 0.000000 31 C 3.708614 2.445511 1.428182 2.447856 3.710005 32 H 12.434548 13.671210 13.858902 12.834561 11.513117 33 H 9.619396 10.968893 11.510455 10.800738 9.428506 34 H 8.916075 10.191251 10.563362 9.735116 8.393671 35 H 11.131541 12.149099 12.053723 10.916928 9.778714 36 H 6.240340 7.307364 7.293802 6.203219 4.908816 37 H 2.879291 4.209080 5.252035 5.287075 4.299216 38 H 1.080432 2.125059 3.376847 3.863724 3.396159 39 H 2.141887 1.079856 2.149818 3.398855 3.863472 40 H 3.863333 3.398800 2.149929 1.079972 2.141743 41 H 3.384517 3.863223 3.387318 2.141645 1.079678 42 H 8.311485 9.459324 9.572196 8.558699 7.275574 43 H 7.814433 9.066829 9.431634 8.626069 7.301348 31 32 33 34 35 31 C 0.000000 32 H 15.211421 0.000000 33 H 12.930080 4.150788 0.000000 34 H 11.947421 4.964208 3.577981 0.000000 35 H 13.255974 5.608078 7.046957 4.254182 0.000000 36 H 8.608519 6.642439 5.410622 4.500939 5.824690 37 H 6.582733 10.684559 7.346218 6.948646 10.035488 38 H 4.568567 12.457936 9.358435 8.832820 11.413763 39 H 2.663578 14.569658 11.696221 11.005000 13.115869 40 H 2.667010 13.153751 11.416456 10.247481 11.031008 41 H 4.586482 10.741529 8.977823 7.838575 8.915488 42 H 10.893665 4.573834 3.828428 4.514434 6.131643 43 H 10.806589 5.146137 2.782081 4.431653 7.184789 36 37 38 39 40 36 H 0.000000 37 H 5.529381 0.000000 38 H 6.592333 2.211484 0.000000 39 H 8.305467 4.653502 2.449213 0.000000 40 H 6.524659 6.307578 4.943641 4.288586 0.000000 41 H 4.099133 4.776669 4.284277 4.943073 2.475614 42 H 2.682163 7.087064 8.475150 10.387021 8.897889 43 H 3.376932 6.136672 7.760828 9.882724 9.158558 41 42 43 41 H 0.000000 42 H 6.540062 0.000000 43 H 6.787975 1.779940 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356060 0.0584849 0.0557031 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.7831720714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2822.7479541806 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.034645 0.020685 -0.012895 Rot= 0.999999 -0.000431 0.000006 0.001205 Ang= -0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3192 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2336 1503. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79134493 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036956 -0.000319976 -0.000343397 2 9 0.000259577 0.000318638 0.000262156 3 9 -0.000084537 -0.000151146 0.000273220 4 8 0.000783648 -0.000251313 0.000140315 5 1 -0.000857800 0.000001984 -0.000126787 6 7 -0.000014753 0.000511937 0.000492220 7 7 -0.000037845 -0.000461243 -0.000390114 8 7 -0.000406195 -0.000028839 0.001039167 9 7 -0.000018791 -0.000105882 0.000090408 10 7 0.000034890 -0.000124568 -0.000110911 11 6 0.000033713 0.000337174 -0.000686420 12 6 0.000144611 -0.000180768 -0.000248479 13 6 -0.000079218 -0.000293751 -0.000249024 14 6 0.000265598 0.000664468 -0.000591365 15 6 0.000205736 -0.000406776 0.000179251 16 6 -0.000072391 0.000144002 0.000241379 17 6 -0.000325105 -0.000324547 -0.000210472 18 6 0.000161742 0.000241589 0.000120925 19 6 -0.000150552 -0.000614635 -0.000163547 20 6 0.000180567 0.000322561 -0.000096970 21 6 -0.000074621 0.000239510 0.000214651 22 6 0.000017967 0.000315529 0.000071513 23 6 0.000075621 0.000214741 0.000386388 24 6 -0.000098967 -0.000088392 -0.000226855 25 6 0.000047719 -0.000168117 -0.000076274 26 6 -0.000071383 0.000306360 0.000109337 27 6 0.000082151 0.000074133 -0.000353852 28 6 -0.000069751 0.000056346 0.000234987 29 6 0.000072036 -0.000348414 -0.000125379 30 6 -0.000039659 0.000067997 0.000140624 31 6 -0.000035900 0.000205358 0.000116716 32 1 0.000040718 0.000072678 -0.000172764 33 1 -0.000010163 -0.000119611 0.000002686 34 1 0.000062346 -0.000141645 -0.000189038 35 1 -0.000042090 0.000051385 -0.000052843 36 1 -0.000020516 0.000138451 -0.000025912 37 1 -0.000033840 -0.000034323 0.000125721 38 1 0.000044882 -0.000170538 -0.000058505 39 1 -0.000025694 -0.000046627 0.000131204 40 1 -0.000030064 0.000124705 0.000069040 41 1 0.000039249 0.000006367 -0.000115177 42 1 -0.000035989 0.000089958 0.000045145 43 1 0.000120009 -0.000124762 0.000127031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039167 RMS 0.000256844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844187 RMS 0.000173917 Search for a local minimum. Step number 5 out of a maximum of 236 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 1 3 2 4 5 DE= -7.05D-05 DEPred=-8.92D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.5227D-01 4.2065D-01 Trust test= 7.90D-01 RLast= 1.40D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00491 0.00988 0.01181 0.01200 0.01238 Eigenvalues --- 0.01443 0.01527 0.01621 0.01653 0.01715 Eigenvalues --- 0.01747 0.01775 0.01841 0.01875 0.01988 Eigenvalues --- 0.02092 0.02122 0.02125 0.02165 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02231 0.02256 Eigenvalues --- 0.02257 0.02259 0.02264 0.02287 0.02292 Eigenvalues --- 0.02338 0.02361 0.02494 0.02508 0.02554 Eigenvalues --- 0.02584 0.03542 0.04939 0.05531 0.06534 Eigenvalues --- 0.06992 0.08006 0.09280 0.12186 0.12770 Eigenvalues --- 0.15971 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16020 0.16232 Eigenvalues --- 0.16279 0.17116 0.19780 0.22003 0.22076 Eigenvalues --- 0.22193 0.22986 0.23476 0.23589 0.23679 Eigenvalues --- 0.23797 0.24100 0.24831 0.24935 0.24955 Eigenvalues --- 0.24977 0.24998 0.25000 0.25164 0.25861 Eigenvalues --- 0.26516 0.27641 0.28119 0.29329 0.34665 Eigenvalues --- 0.34940 0.35365 0.35457 0.35609 0.35799 Eigenvalues --- 0.35875 0.35901 0.35953 0.35986 0.36030 Eigenvalues --- 0.36215 0.36318 0.36361 0.36656 0.38452 Eigenvalues --- 0.40116 0.41274 0.42160 0.42761 0.42919 Eigenvalues --- 0.44351 0.44794 0.45133 0.46090 0.46215 Eigenvalues --- 0.46920 0.47261 0.47286 0.47376 0.48572 Eigenvalues --- 0.48912 0.49720 0.52221 0.52420 0.52714 Eigenvalues --- 0.54276 0.54507 0.54983 0.56307 0.57565 Eigenvalues --- 0.60439 0.64049 1.28784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.55369268D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71400 0.28600 Iteration 1 RMS(Cart)= 0.01487079 RMS(Int)= 0.00005669 Iteration 2 RMS(Cart)= 0.00011773 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34316 0.00031 -0.00000 0.00086 0.00086 3.34402 R2 3.19319 0.00041 -0.00006 0.00104 0.00098 3.19416 R3 2.53839 -0.00048 -0.00002 -0.00062 -0.00064 2.53775 R4 2.57803 0.00002 -0.00023 0.00018 -0.00005 2.57799 R5 1.82107 0.00084 -0.00039 0.00174 0.00135 1.82242 R6 2.66239 0.00026 0.00013 0.00032 0.00045 2.66284 R7 2.56556 -0.00015 0.00012 -0.00038 -0.00027 2.56530 R8 2.48659 0.00015 0.00012 -0.00013 -0.00001 2.48658 R9 2.55299 0.00054 0.00016 0.00040 0.00056 2.55355 R10 2.48849 -0.00007 -0.00007 0.00002 -0.00004 2.48845 R11 2.54266 0.00015 -0.00007 0.00033 0.00027 2.54293 R12 2.71757 -0.00011 0.00009 -0.00037 -0.00028 2.71729 R13 2.52430 -0.00009 -0.00018 0.00012 -0.00006 2.52424 R14 2.53420 -0.00018 0.00012 -0.00030 -0.00018 2.53401 R15 2.18975 -0.00015 0.00003 -0.00012 -0.00009 2.18966 R16 2.03485 0.00019 -0.00007 0.00046 0.00038 2.03523 R17 2.03307 0.00011 -0.00015 0.00047 0.00032 2.03340 R18 2.91764 -0.00025 0.00002 -0.00066 -0.00064 2.91700 R19 2.04732 0.00008 -0.00019 0.00059 0.00040 2.04772 R20 2.05656 0.00021 -0.00013 0.00062 0.00049 2.05705 R21 2.95733 -0.00063 0.00075 -0.00257 -0.00182 2.95550 R22 2.77351 0.00039 -0.00027 0.00119 0.00092 2.77443 R23 2.63460 0.00004 -0.00014 0.00029 0.00015 2.63475 R24 2.62747 -0.00017 0.00046 -0.00093 -0.00047 2.62700 R25 2.61372 0.00007 -0.00003 0.00019 0.00015 2.61387 R26 2.03870 0.00015 -0.00006 0.00039 0.00033 2.03903 R27 2.63614 0.00000 0.00022 -0.00028 -0.00006 2.63608 R28 2.59445 -0.00032 -0.00018 -0.00029 -0.00047 2.59397 R29 2.04912 0.00008 -0.00008 0.00029 0.00020 2.04932 R30 2.57059 -0.00015 -0.00012 -0.00008 -0.00019 2.57040 R31 2.61355 0.00008 -0.00008 0.00032 0.00024 2.61379 R32 2.04168 0.00013 -0.00012 0.00033 0.00021 2.04189 R33 2.63248 -0.00018 -0.00007 -0.00027 -0.00033 2.63215 R34 2.03490 0.00010 -0.00011 0.00037 0.00026 2.03516 R35 2.77471 -0.00005 0.00004 -0.00015 -0.00011 2.77460 R36 2.64035 -0.00009 0.00006 -0.00023 -0.00017 2.64018 R37 2.64102 0.00001 0.00011 -0.00016 -0.00005 2.64097 R38 2.61186 -0.00005 -0.00010 0.00009 -0.00001 2.61185 R39 2.04172 0.00018 -0.00014 0.00057 0.00043 2.04215 R40 2.64080 0.00001 0.00009 -0.00013 -0.00004 2.64076 R41 2.04063 0.00013 -0.00010 0.00042 0.00032 2.04095 R42 2.64126 -0.00004 0.00004 -0.00012 -0.00008 2.64118 R43 2.69887 0.00003 -0.00010 0.00021 0.00011 2.69898 R44 2.61124 -0.00002 -0.00012 0.00019 0.00007 2.61131 R45 2.04085 0.00014 -0.00009 0.00041 0.00032 2.04117 R46 2.04030 0.00010 -0.00011 0.00037 0.00026 2.04055 A1 1.55329 -0.00010 -0.00018 0.00014 -0.00004 1.55325 A2 1.90141 -0.00028 0.00047 -0.00212 -0.00165 1.89976 A3 1.78665 0.00061 0.00025 0.00107 0.00132 1.78797 A4 1.78222 0.00064 0.00025 0.00127 0.00153 1.78375 A5 1.91632 -0.00048 -0.00006 -0.00097 -0.00103 1.91529 A6 2.10293 -0.00014 -0.00013 -0.00010 -0.00022 2.10270 A7 2.25506 0.00063 0.00020 0.00112 0.00132 2.25637 A8 1.95881 0.00012 -0.00027 0.00069 0.00042 1.95922 A9 2.01387 -0.00065 -0.00032 -0.00130 -0.00162 2.01225 A10 2.14918 0.00030 0.00017 0.00054 0.00071 2.14989 A11 2.12012 0.00034 0.00015 0.00076 0.00091 2.12103 A12 1.92555 -0.00013 -0.00012 -0.00008 -0.00019 1.92535 A13 2.21880 0.00001 0.00017 -0.00034 -0.00017 2.21862 A14 2.13884 0.00012 -0.00005 0.00042 0.00037 2.13921 A15 1.93532 -0.00006 -0.00016 0.00009 -0.00007 1.93525 A16 1.87769 -0.00008 -0.00029 -0.00065 -0.00095 1.87674 A17 1.91827 0.00015 0.00042 0.00089 0.00132 1.91959 A18 1.92627 -0.00010 -0.00004 -0.00132 -0.00137 1.92490 A19 1.88516 0.00009 0.00033 0.00048 0.00081 1.88597 A20 1.92147 -0.00000 -0.00026 0.00052 0.00026 1.92173 A21 1.83235 0.00004 -0.00020 0.00100 0.00079 1.83315 A22 1.94352 -0.00005 -0.00022 -0.00056 -0.00078 1.94273 A23 1.95996 0.00013 -0.00068 0.00187 0.00119 1.96115 A24 1.91472 -0.00001 0.00023 -0.00129 -0.00106 1.91366 A25 1.96964 0.00004 0.00021 0.00018 0.00039 1.97004 A26 1.84557 -0.00015 0.00066 -0.00126 -0.00060 1.84497 A27 2.09131 0.00034 -0.00093 0.00190 0.00096 2.09228 A28 2.11451 -0.00042 0.00097 -0.00235 -0.00138 2.11313 A29 2.07339 0.00009 -0.00004 0.00037 0.00034 2.07373 A30 2.07556 -0.00008 0.00022 -0.00037 -0.00015 2.07541 A31 2.13381 0.00014 -0.00037 0.00078 0.00041 2.13423 A32 2.07155 -0.00006 0.00017 -0.00060 -0.00043 2.07112 A33 2.06657 0.00012 -0.00004 0.00041 0.00037 2.06694 A34 2.09002 -0.00009 0.00016 -0.00046 -0.00030 2.08972 A35 2.12456 -0.00002 -0.00008 0.00006 -0.00002 2.12454 A36 2.05571 -0.00009 -0.00028 -0.00005 -0.00033 2.05538 A37 2.07237 0.00006 0.00019 0.00002 0.00020 2.07258 A38 2.15285 0.00003 0.00012 -0.00002 0.00011 2.15296 A39 2.11849 0.00026 0.00056 0.00025 0.00081 2.11931 A40 2.05843 -0.00020 0.00083 -0.00145 -0.00062 2.05781 A41 2.11098 0.00036 -0.00041 0.00172 0.00131 2.11229 A42 2.11217 -0.00015 -0.00042 -0.00019 -0.00061 2.11157 A43 2.22927 0.00036 -0.00032 0.00143 0.00112 2.23038 A44 2.04360 -0.00022 0.00039 -0.00102 -0.00063 2.04297 A45 2.01013 -0.00015 -0.00007 -0.00044 -0.00051 2.00962 A46 1.96629 -0.00007 0.00030 -0.00071 -0.00040 1.96589 A47 2.19151 0.00027 -0.00025 0.00111 0.00086 2.19237 A48 2.12417 -0.00020 -0.00007 -0.00035 -0.00042 2.12375 A49 1.94747 -0.00006 0.00008 -0.00029 -0.00021 1.94726 A50 2.10177 0.00012 -0.00018 0.00072 0.00054 2.10231 A51 2.23391 -0.00006 0.00010 -0.00045 -0.00036 2.23355 A52 1.99887 0.00011 0.00006 0.00018 0.00024 1.99911 A53 2.09350 -0.00017 -0.00006 -0.00034 -0.00041 2.09309 A54 2.19075 0.00006 -0.00001 0.00019 0.00018 2.19093 A55 2.12200 0.00014 -0.00016 0.00063 0.00047 2.12247 A56 2.08051 -0.00007 0.00007 -0.00025 -0.00018 2.08033 A57 2.08067 -0.00007 0.00009 -0.00039 -0.00029 2.08038 A58 2.10536 0.00004 -0.00007 0.00023 0.00016 2.10552 A59 2.10457 -0.00006 0.00011 -0.00043 -0.00032 2.10425 A60 2.07323 0.00002 -0.00004 0.00020 0.00016 2.07339 A61 2.08952 0.00010 -0.00008 0.00040 0.00032 2.08984 A62 2.10168 0.00000 -0.00009 0.00024 0.00014 2.10182 A63 2.09199 -0.00010 0.00017 -0.00064 -0.00047 2.09152 A64 2.09592 -0.00017 0.00019 -0.00081 -0.00062 2.09530 A65 2.09212 0.00010 -0.00006 0.00038 0.00032 2.09244 A66 2.09514 0.00006 -0.00013 0.00043 0.00030 2.09545 A67 2.08976 0.00010 -0.00015 0.00058 0.00043 2.09019 A68 2.09166 -0.00011 0.00018 -0.00070 -0.00052 2.09114 A69 2.10176 0.00000 -0.00004 0.00012 0.00009 2.10185 A70 2.10513 0.00000 0.00001 -0.00001 0.00000 2.10513 A71 2.07605 -0.00007 0.00013 -0.00054 -0.00041 2.07563 A72 2.10201 0.00007 -0.00013 0.00055 0.00041 2.10242 A73 3.14237 -0.00016 -0.00118 -0.00334 -0.00452 3.13785 A74 3.14156 -0.00002 -0.00018 -0.00016 -0.00034 3.14122 D1 -0.00154 -0.00007 0.00077 -0.00398 -0.00321 -0.00475 D2 3.08774 -0.00005 0.00035 -0.00287 -0.00251 3.08522 D3 -0.00452 0.00008 -0.00074 0.00431 0.00357 -0.00094 D4 3.12934 0.00002 -0.00042 0.00147 0.00105 3.13039 D5 -2.87559 0.00012 -0.00095 0.00549 0.00454 -2.87104 D6 -0.80475 0.00011 -0.00092 0.00425 0.00334 -0.80141 D7 1.26125 -0.00003 -0.00068 0.00351 0.00284 1.26409 D8 0.00410 0.00001 0.00050 -0.00090 -0.00040 0.00371 D9 3.13922 -0.00002 -0.00017 -0.00029 -0.00046 3.13876 D10 -0.01332 -0.00001 -0.00028 0.00052 0.00024 -0.01308 D11 3.13100 -0.00001 0.00035 -0.00052 -0.00017 3.13084 D12 -0.01456 0.00001 0.00029 -0.00049 -0.00020 -0.01475 D13 -3.02602 -0.00009 0.00021 -0.00094 -0.00073 -3.02675 D14 0.00647 -0.00001 -0.00050 0.00088 0.00038 0.00685 D15 -3.12876 0.00002 0.00016 0.00028 0.00044 -3.12832 D16 0.01851 -0.00001 -0.00001 -0.00005 -0.00005 0.01846 D17 -3.12567 -0.00001 -0.00060 0.00093 0.00033 -3.12534 D18 3.01529 0.00001 0.00005 0.00032 0.00037 3.01566 D19 -0.12889 0.00001 -0.00054 0.00130 0.00075 -0.12813 D20 1.74303 -0.00016 -0.00063 -0.00246 -0.00308 1.73994 D21 -0.36492 0.00005 -0.00030 -0.00048 -0.00077 -0.36569 D22 -2.45706 0.00001 -0.00005 -0.00122 -0.00127 -2.45833 D23 -1.24035 -0.00018 -0.00070 -0.00281 -0.00351 -1.24386 D24 2.93490 0.00003 -0.00037 -0.00083 -0.00120 2.93370 D25 0.84275 -0.00001 -0.00012 -0.00158 -0.00170 0.84105 D26 0.00741 0.00003 -0.00058 0.00250 0.00192 0.00933 D27 -3.08416 0.00001 -0.00017 0.00138 0.00121 -3.08295 D28 -0.01115 0.00003 0.00000 0.00086 0.00087 -0.01028 D29 -3.14014 -0.00000 0.00042 -0.00120 -0.00078 -3.14092 D30 1.19832 0.00016 0.01380 0.00027 0.01407 1.21239 D31 -0.89181 0.00020 0.01407 0.00103 0.01509 -0.87671 D32 -2.94477 0.00037 0.01295 0.00335 0.01631 -2.92846 D33 -3.00592 -0.00004 0.01331 -0.00134 0.01197 -2.99395 D34 1.18713 -0.00000 0.01357 -0.00058 0.01300 1.20013 D35 -0.86583 0.00017 0.01246 0.00175 0.01421 -0.85162 D36 -0.90455 -0.00005 0.01317 -0.00119 0.01198 -0.89257 D37 -2.99468 -0.00001 0.01343 -0.00043 0.01300 -2.98168 D38 1.23554 0.00016 0.01232 0.00189 0.01421 1.24976 D39 -0.06665 -0.00009 -0.00116 0.00151 0.00035 -0.06630 D40 -3.11153 -0.00011 -0.00118 0.00246 0.00129 -3.11024 D41 1.95414 -0.00008 -0.00140 0.00162 0.00021 1.95435 D42 -1.09073 -0.00010 -0.00142 0.00257 0.00115 -1.08958 D43 -2.20017 -0.00012 -0.00063 0.00036 -0.00026 -2.20043 D44 1.03814 -0.00015 -0.00065 0.00132 0.00067 1.03881 D45 0.09006 0.00007 0.00007 0.00087 0.00094 0.09100 D46 -3.02952 0.00009 -0.00023 0.00215 0.00192 -3.02760 D47 -1.97696 -0.00010 0.00067 -0.00186 -0.00119 -1.97815 D48 1.18664 -0.00007 0.00036 -0.00057 -0.00021 1.18643 D49 2.21301 -0.00001 -0.00016 0.00044 0.00028 2.21329 D50 -0.90657 0.00002 -0.00046 0.00172 0.00126 -0.90531 D51 -3.07642 0.00002 -0.00033 0.00113 0.00081 -3.07561 D52 -0.00796 -0.00008 0.00015 -0.00199 -0.00185 -0.00981 D53 -0.02927 0.00002 -0.00025 0.00005 -0.00020 -0.02947 D54 3.03919 -0.00008 0.00022 -0.00308 -0.00286 3.03633 D55 0.05399 -0.00017 0.00012 -0.00262 -0.00249 0.05150 D56 3.13537 0.00001 0.00015 -0.00101 -0.00086 3.13451 D57 -2.99185 -0.00020 0.00016 -0.00176 -0.00160 -2.99345 D58 0.08953 -0.00003 0.00018 -0.00015 0.00003 0.08956 D59 3.14080 -0.00004 -0.00066 0.00030 -0.00036 3.14044 D60 -0.06959 0.00001 0.00002 0.00048 0.00050 -0.06909 D61 0.06971 0.00005 -0.00109 0.00325 0.00216 0.07187 D62 -3.14068 0.00010 -0.00041 0.00343 0.00302 -3.13766 D63 -3.10353 0.00002 0.00092 -0.00069 0.00023 -3.10330 D64 0.10772 0.00003 0.00046 0.00006 0.00051 0.10823 D65 0.10777 -0.00004 0.00024 -0.00091 -0.00067 0.10710 D66 -2.96417 -0.00003 -0.00022 -0.00016 -0.00039 -2.96455 D67 -0.04685 0.00003 -0.00031 0.00081 0.00050 -0.04635 D68 3.02162 0.00002 0.00018 0.00003 0.00021 3.02183 D69 3.02858 0.00016 0.00017 0.00124 0.00142 3.02999 D70 -0.05099 0.00000 0.00011 -0.00030 -0.00019 -0.05118 D71 0.09408 0.00001 0.00020 -0.00028 -0.00007 0.09401 D72 -3.10426 0.00003 -0.00024 0.00093 0.00069 -3.10357 D73 -3.06916 -0.00002 0.00051 -0.00155 -0.00104 -3.07020 D74 0.01568 -0.00000 0.00006 -0.00034 -0.00028 0.01540 D75 0.00993 -0.00008 0.00060 -0.00397 -0.00337 0.00655 D76 3.13811 -0.00005 0.00015 -0.00177 -0.00162 3.13649 D77 -3.12320 -0.00001 0.00025 -0.00087 -0.00062 -3.12382 D78 0.00499 0.00002 -0.00020 0.00133 0.00113 0.00612 D79 -3.05554 0.00001 -0.00012 0.00087 0.00075 -3.05479 D80 0.08583 0.00001 0.00001 0.00054 0.00056 0.08639 D81 0.10014 -0.00002 0.00034 -0.00144 -0.00110 0.09904 D82 -3.04168 -0.00002 0.00048 -0.00177 -0.00129 -3.04297 D83 -3.13837 0.00000 0.00008 -0.00013 -0.00005 -3.13841 D84 0.01077 0.00001 0.00003 0.00008 0.00011 0.01088 D85 0.00345 0.00000 -0.00005 0.00020 0.00015 0.00360 D86 -3.13060 0.00001 -0.00010 0.00041 0.00031 -3.13029 D87 3.13864 -0.00000 -0.00007 0.00010 0.00003 3.13867 D88 -0.00167 -0.00000 -0.00005 -0.00000 -0.00005 -0.00173 D89 -0.00317 -0.00000 0.00006 -0.00022 -0.00016 -0.00333 D90 3.13970 -0.00001 0.00008 -0.00032 -0.00024 3.13946 D91 -0.00131 -0.00000 0.00001 -0.00003 -0.00003 -0.00134 D92 -3.14029 0.00000 -0.00003 0.00007 0.00004 -3.14025 D93 3.13287 -0.00000 0.00006 -0.00024 -0.00018 3.13269 D94 -0.00611 -0.00000 0.00003 -0.00014 -0.00011 -0.00622 D95 -0.00114 -0.00000 0.00003 -0.00012 -0.00009 -0.00123 D96 -3.14150 -0.00000 -0.00003 0.00001 -0.00002 -3.14151 D97 3.13785 -0.00000 0.00006 -0.00022 -0.00016 3.13770 D98 -0.00250 -0.00000 0.00000 -0.00009 -0.00009 -0.00259 D99 0.00142 0.00000 -0.00002 0.00009 0.00008 0.00149 D100 -3.14103 0.00000 -0.00005 0.00014 0.00009 -3.14094 D101 -3.14141 0.00000 0.00004 -0.00003 0.00000 -3.14141 D102 -0.00067 0.00000 0.00001 0.00001 0.00002 -0.00066 D103 0.00076 0.00000 -0.00003 0.00008 0.00005 0.00080 D104 3.14105 0.00000 -0.00005 0.00018 0.00013 3.14119 D105 -3.13998 0.00000 0.00000 0.00003 0.00004 -3.13994 D106 0.00032 0.00000 -0.00002 0.00014 0.00012 0.00044 Item Value Threshold Converged? Maximum Force 0.000844 0.000002 NO RMS Force 0.000174 0.000001 NO Maximum Displacement 0.096088 0.000006 NO RMS Displacement 0.014875 0.000004 NO Predicted change in Energy=-1.780357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228625 5.325521 7.766671 2 9 0 -0.206209 7.359920 1.468468 3 9 0 3.064182 10.097080 4.833687 4 8 0 2.792570 5.888252 5.088706 5 1 0 1.845250 5.710030 5.059469 6 7 0 4.823749 6.258639 1.481503 7 7 0 4.794513 8.250653 2.547040 8 7 0 4.712762 7.233691 3.433082 9 7 0 1.922845 7.698976 8.770895 10 7 0 -0.168522 9.204005 15.904597 11 6 0 4.863691 7.612915 1.397021 12 6 0 4.718134 6.058412 2.777723 13 6 0 4.476953 7.497845 4.826727 14 6 0 2.991216 7.280013 5.184313 15 6 0 2.087233 8.054212 4.169678 16 6 0 1.289238 7.347618 3.270870 17 6 0 0.558060 8.050345 2.330233 18 6 0 0.535730 9.444984 2.310770 19 6 0 1.366804 10.109976 3.177562 20 6 0 2.147946 9.439189 4.066377 21 6 0 2.640406 7.804649 6.509907 22 6 0 2.258107 7.089603 7.630480 23 6 0 1.765514 5.487890 9.384140 24 6 0 1.654204 6.826408 9.753027 25 6 0 1.265877 7.315853 11.081719 26 6 0 1.077816 6.443979 12.157088 27 6 0 0.708566 6.926254 13.398601 28 6 0 0.522770 8.299117 13.581752 29 6 0 0.711479 9.179694 12.512921 30 6 0 1.080332 8.687391 11.275551 31 6 0 0.141297 8.800947 14.863358 32 1 0 4.951814 8.142894 0.463596 33 1 0 4.646162 5.112114 3.284847 34 1 0 1.274194 6.269216 3.238063 35 1 0 -0.177467 9.946291 1.665723 36 1 0 2.660032 8.877762 6.634694 37 1 0 1.586024 4.616253 9.990668 38 1 0 1.225487 5.380485 12.034610 39 1 0 0.565316 6.249298 14.227857 40 1 0 0.567413 10.240176 12.658947 41 1 0 1.228791 9.357458 10.441903 42 1 0 4.762407 8.525723 5.016944 43 1 0 5.073690 6.824274 5.439214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052273 0.000000 3 F 5.662890 5.432513 0.000000 4 O 2.793957 4.925911 4.225286 0.000000 5 H 2.761117 4.452630 4.558836 0.964382 0.000000 6 N 6.863579 5.149123 5.391368 4.156296 4.687672 7 N 6.510355 5.192681 3.410585 4.006093 4.633056 8 N 5.347153 5.298294 3.588664 2.870268 3.631708 9 N 2.595238 7.614018 4.749227 4.194480 4.211486 10 N 9.328172 14.553484 11.567757 11.693835 11.570651 11 C 7.262795 5.076711 4.606515 4.570836 5.113265 12 C 5.623556 5.259014 4.824250 3.012871 3.685267 13 C 4.291532 5.764454 2.958377 2.344476 3.190033 14 C 3.327185 4.902796 2.839741 1.409113 1.947735 15 C 4.517090 3.610880 2.359798 2.456317 2.519022 16 C 5.018322 2.342043 3.626619 2.773857 2.487957 17 C 6.306371 1.342919 4.091095 4.156543 3.818725 18 C 7.042921 2.368003 3.630897 5.045849 4.818721 19 C 6.685332 3.599746 2.371499 4.848528 4.809367 20 C 5.533620 4.076093 1.364212 3.750979 3.870980 21 C 2.809822 5.806644 2.871330 2.390720 2.668984 22 C 1.769577 6.642011 4.185298 2.861732 2.946824 23 C 1.690279 8.369591 6.605891 4.434624 4.331107 24 C 2.555040 8.507625 6.073322 4.892024 4.828280 25 C 3.984702 9.725409 7.071565 6.347050 6.259540 26 C 4.674512 10.804363 8.421579 7.294603 7.176617 27 C 6.049096 11.973010 9.431904 8.629883 8.503669 28 C 6.750361 12.171489 9.285477 9.115705 9.004534 29 C 6.299465 11.230924 8.083776 8.383525 8.299274 30 C 4.993294 9.979791 6.886254 7.003141 6.934656 31 C 8.173035 13.476662 10.526990 10.538352 10.419860 32 H 8.287838 5.313004 5.145842 5.580089 6.057360 33 H 5.096741 5.647775 5.454489 2.700389 3.369256 34 H 4.723324 2.551998 4.516925 2.423938 1.989048 35 H 8.022616 2.594041 4.535088 6.083223 5.792651 36 H 3.753119 6.099924 2.212171 3.368206 3.630390 37 H 2.421189 9.130591 7.669346 5.206051 5.057694 38 H 4.384588 10.844874 8.802293 7.138569 7.010372 39 H 6.735494 12.830851 10.454673 9.413559 9.272992 40 H 7.130766 11.581070 8.215171 9.011055 8.939081 41 H 4.940957 9.304403 5.947082 6.567915 6.531030 42 H 4.921620 6.215940 2.320930 3.292667 4.054595 43 H 3.969599 6.628051 3.887935 2.490482 3.436359 6 7 8 9 10 6 N 0.000000 7 N 2.259279 0.000000 8 N 2.184423 1.351283 0.000000 9 N 7.976532 6.876569 6.040893 0.000000 10 N 15.544247 14.281629 13.536904 7.584763 0.000000 11 C 1.357496 1.316829 2.076568 7.939144 15.437762 12 C 1.315840 2.205667 1.345661 6.813458 14.355800 13 C 3.584191 2.421680 1.437926 4.703232 12.133039 14 C 4.255841 3.339046 2.456151 3.765703 11.340643 15 C 4.235432 3.162421 2.847671 4.617837 12.004948 16 C 4.108586 3.691389 3.429258 5.547539 12.852327 17 C 4.703898 4.246723 4.375471 6.593044 13.642662 18 C 5.406254 4.429388 4.857674 6.834168 13.614191 19 C 5.446088 3.950167 4.419699 6.116165 12.851282 20 C 4.894629 3.274953 3.441449 5.021105 12.065023 21 C 5.695787 4.532484 3.753333 2.374474 9.904972 22 C 6.714383 5.798513 4.864591 1.335771 8.878077 23 C 8.508733 7.972053 6.866527 2.299941 7.750250 24 C 8.876175 7.988508 7.032948 1.340942 6.842304 25 C 10.292731 9.282557 8.389840 2.432755 5.374270 26 C 11.315232 10.460923 9.483921 3.708826 4.818188 27 C 12.625279 11.670706 10.744286 4.846363 3.498207 28 C 13.003000 11.832793 11.031168 5.046258 2.586952 29 C 12.129943 10.809859 10.111413 4.202700 3.504064 30 C 10.762685 9.495935 8.764252 2.821363 4.822302 31 C 14.403567 13.177516 12.409908 6.442543 1.158716 32 H 2.145449 2.092151 3.114746 8.853414 16.302402 33 H 2.144320 3.227506 2.127791 6.648687 14.113215 34 H 3.960424 4.098322 3.576590 5.751277 13.081877 35 H 6.216500 5.326583 5.864819 7.742429 14.258212 36 H 6.172265 4.653836 4.143307 2.548791 9.697333 37 H 9.251280 8.883178 7.722008 3.332338 7.687683 38 H 11.184218 10.535170 9.464764 4.063687 5.615992 39 H 13.438895 12.583044 11.605926 5.807141 3.475669 40 H 12.605725 11.138996 10.551752 4.838578 3.485612 41 H 10.139782 8.733169 8.109995 2.454494 5.640661 42 H 4.200330 2.485381 2.044610 4.778993 11.971430 43 H 4.005732 3.236845 2.079052 4.668300 11.944378 11 12 13 14 15 11 C 0.000000 12 C 2.084228 0.000000 13 C 3.453359 2.515661 0.000000 14 C 4.237991 3.204096 1.543611 0.000000 15 C 3.948555 3.583629 2.540082 1.563986 0.000000 16 C 4.044552 3.696292 3.550322 2.561750 1.394248 17 C 4.427266 4.634033 4.679259 3.828763 2.392059 18 C 4.787761 5.401798 5.065040 4.355888 2.792302 19 C 4.651220 5.273182 4.383606 3.830724 2.393633 20 C 4.223270 4.438035 3.125896 2.573504 1.390151 21 C 5.578652 4.614704 2.510006 1.468166 2.417634 22 C 6.776351 5.537539 3.598746 2.560750 3.596779 23 C 8.826580 7.258664 5.671141 4.727854 5.820664 24 C 8.985668 7.657176 5.717270 4.781894 5.733132 25 C 10.335661 9.080506 7.033424 6.144712 6.999722 26 C 11.466398 10.068419 8.148555 7.278712 8.210389 27 C 12.719060 11.385641 9.381071 8.532888 9.399257 28 C 12.953074 11.804612 9.639920 8.811855 9.544352 29 C 11.969080 10.980426 8.722671 7.906610 8.530481 30 C 10.632669 9.610318 7.385078 6.537229 7.204734 31 C 14.319730 13.211038 11.010448 10.203882 10.894911 32 H 1.076999 3.123277 4.436045 5.183982 4.684947 33 H 3.140894 1.076027 2.845652 3.323643 3.998372 34 H 4.251993 3.480959 3.780350 2.785276 2.171439 35 H 5.561485 6.349729 6.135997 5.434157 3.870222 36 H 5.821440 5.201994 2.911034 2.183137 2.661322 37 H 9.673358 7.994780 6.582350 5.671969 6.778989 38 H 11.462050 9.917062 8.185892 7.324793 8.351562 39 H 13.600214 12.181457 10.258705 9.419823 10.331549 40 H 12.336591 11.504531 9.173252 8.396877 8.896965 41 H 9.902818 9.044273 6.748253 5.921501 6.463449 42 H 3.734610 3.332220 1.083604 2.171848 2.845476 43 H 4.123757 2.792221 1.088546 2.146944 3.470358 16 17 18 19 20 16 C 0.000000 17 C 1.383200 0.000000 18 C 2.426625 1.394954 0.000000 19 C 2.765021 2.369412 1.372671 0.000000 20 C 2.396848 2.733281 2.383575 1.360195 0.000000 21 C 3.539195 4.676132 4.975250 4.247484 2.980785 22 C 4.473419 5.648522 6.067431 5.453948 4.270306 23 C 6.407613 7.601430 8.197776 7.748823 6.636085 24 C 6.513311 7.602462 7.968382 7.355349 6.277610 25 C 7.810949 8.810732 9.055157 8.384093 7.382522 26 C 8.934547 9.970839 10.307757 9.703346 8.693449 27 C 10.153112 11.126321 11.371626 10.725624 9.771236 28 C 10.383020 11.254324 11.329087 10.594280 9.720253 29 C 9.439587 10.246273 10.207113 9.404457 8.571748 30 C 8.118716 8.983168 9.013203 8.226982 7.326471 31 C 11.739494 12.562497 12.575287 11.822575 11.000400 32 H 4.682703 4.774721 4.960774 4.907882 4.745744 33 H 4.033189 5.124164 6.051300 5.978655 5.057218 34 H 1.079006 2.123540 3.389794 3.842352 3.390910 35 H 3.388335 2.139436 1.084456 2.167308 3.380508 36 H 3.941539 4.861203 4.850847 3.891343 2.678373 37 H 7.259761 8.457657 9.132393 8.754854 7.659875 38 H 8.982028 10.087049 10.561676 10.041681 8.989814 39 H 11.035667 12.033175 12.338163 11.732700 10.767349 40 H 9.850072 10.558305 10.378734 9.515916 8.773365 41 H 7.447605 8.243641 8.161086 7.304518 6.441960 42 H 4.061971 5.012079 5.102275 4.174123 2.928038 43 H 4.392912 5.617822 6.103143 5.445356 4.157215 21 22 23 24 25 21 C 0.000000 22 C 1.383158 0.000000 23 C 3.793946 2.425584 0.000000 24 C 3.528084 2.222426 1.392874 0.000000 25 C 4.798929 3.598161 2.544182 1.468257 0.000000 26 C 6.015294 4.722298 3.012685 2.501596 1.397121 27 C 7.208168 5.974863 4.393396 3.767547 2.414607 28 C 7.398639 6.316008 5.202629 4.255367 2.787325 29 C 6.453501 5.531615 4.952744 3.747492 2.414456 30 C 5.091603 4.150496 3.779380 2.471976 1.397539 31 C 8.776007 7.728138 6.605775 5.683589 4.215564 32 H 6.481890 7.728499 9.837564 9.944893 11.270078 33 H 4.655514 5.338332 6.755791 7.329936 8.779180 34 H 3.863814 4.575417 6.214992 6.549780 7.913183 35 H 5.999430 7.047766 9.122855 8.859637 9.882481 36 H 1.080521 2.085820 4.455429 3.865713 4.915207 37 H 4.836661 3.484199 1.076960 2.223940 2.929288 38 H 6.196847 4.835675 2.707057 2.734980 2.157610 39 H 8.141982 6.862728 5.047951 4.641426 3.395071 40 H 6.931074 6.170092 5.894407 4.612949 3.395168 41 H 4.456957 3.755896 4.047282 2.657394 2.139835 42 H 2.692912 3.894166 6.105916 5.914312 7.104295 43 H 2.833441 3.577646 5.319060 5.504713 6.824877 26 27 28 29 30 26 C 0.000000 27 C 1.382133 0.000000 28 C 2.404013 1.397432 0.000000 29 C 2.782976 2.421246 1.397651 0.000000 30 C 2.410397 2.783372 2.404204 1.381846 0.000000 31 C 3.708944 2.445769 1.428241 2.448084 3.710397 32 H 12.435108 13.667470 13.846546 12.815678 11.497096 33 H 9.655237 11.003808 11.540606 10.825169 9.452465 34 H 8.922898 10.197459 10.567735 9.737069 8.395615 35 H 11.131516 12.147679 12.049699 10.910527 9.773212 36 H 6.238873 7.305275 7.291387 6.200127 4.906041 37 H 2.879624 4.209519 5.252607 5.286925 4.298932 38 H 1.080661 2.125342 3.377258 3.863544 3.396008 39 H 2.142112 1.080026 2.149656 3.398469 3.863373 40 H 3.863093 3.398396 2.149715 1.080140 2.141965 41 H 3.384230 3.863089 3.387802 2.142038 1.079814 42 H 8.300092 9.446910 9.559383 8.545605 7.263193 43 H 7.825692 9.078356 9.443885 8.637952 7.313066 31 32 33 34 35 31 C 0.000000 32 H 15.196291 0.000000 33 H 12.960063 4.151929 0.000000 34 H 11.951594 4.973250 3.565282 0.000000 35 H 13.251076 5.568381 7.018420 4.254462 0.000000 36 H 8.605861 6.623801 5.417221 4.501350 5.820982 37 H 6.583465 10.701908 7.387716 6.958965 10.041111 38 H 4.569119 12.466146 9.398478 8.841463 11.416159 39 H 2.663563 14.569899 11.734392 11.012651 13.115895 40 H 2.666905 13.128144 11.437087 10.247981 11.022350 41 H 4.587114 10.719266 8.995822 7.838023 8.907616 42 H 10.880363 4.573336 3.829673 4.519277 6.136045 43 H 10.818976 5.148824 2.784882 4.425982 7.180589 36 37 38 39 40 36 H 0.000000 37 H 5.529603 0.000000 38 H 6.591507 2.211728 0.000000 39 H 8.303781 4.654294 2.449692 0.000000 40 H 6.521262 6.307598 4.943628 4.288192 0.000000 41 H 4.095534 4.776008 4.284045 4.943107 2.476267 42 H 2.676010 7.078933 8.464631 10.374903 8.884680 43 H 3.386994 6.144502 7.771258 9.894255 9.170576 41 42 43 41 H 0.000000 42 H 6.527512 0.000000 43 H 6.799056 1.780488 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3366521 0.0584474 0.0557203 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4291954016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.3939468032 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.003717 -0.003975 0.003369 Rot= 1.000000 0.000084 0.000028 -0.000108 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2296 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2773 96. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79135973 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000199691 -0.000133252 -0.000253902 2 9 0.000126183 0.000133146 0.000141258 3 9 -0.000101419 0.000021225 0.000000683 4 8 0.000147022 -0.000272336 0.000216646 5 1 -0.000141735 0.000013397 -0.000012555 6 7 0.000029659 0.000015904 0.000233246 7 7 0.000069962 0.000021814 -0.000080222 8 7 -0.000089299 -0.000115744 0.000222734 9 7 0.000046039 0.000013475 -0.000005968 10 7 0.000014557 0.000078872 -0.000063366 11 6 -0.000075602 0.000037002 -0.000040432 12 6 0.000042853 -0.000047243 -0.000200720 13 6 0.000042490 0.000061824 -0.000112414 14 6 0.000211838 0.000362771 -0.000301088 15 6 -0.000102243 -0.000287709 0.000113198 16 6 -0.000012962 0.000098057 0.000113299 17 6 -0.000137679 -0.000241672 -0.000136991 18 6 0.000093552 0.000226189 0.000067272 19 6 -0.000031848 -0.000272079 -0.000048038 20 6 -0.000020740 0.000329168 -0.000035986 21 6 -0.000105915 -0.000001740 0.000139995 22 6 -0.000165002 0.000139587 0.000043078 23 6 -0.000152127 0.000094100 0.000105697 24 6 0.000114153 -0.000081404 -0.000123613 25 6 0.000029926 -0.000075323 -0.000012552 26 6 -0.000041928 0.000081318 0.000085582 27 6 0.000038964 -0.000061732 -0.000114148 28 6 -0.000025559 0.000192018 0.000060487 29 6 0.000041322 -0.000116751 -0.000112569 30 6 -0.000040984 0.000139253 0.000088554 31 6 -0.000005851 -0.000204589 0.000069849 32 1 -0.000000092 0.000009606 -0.000001045 33 1 -0.000044796 -0.000029354 0.000023333 34 1 0.000009960 -0.000025440 -0.000105423 35 1 -0.000007072 0.000009983 0.000000024 36 1 0.000014450 -0.000001816 0.000009108 37 1 -0.000019764 0.000014909 0.000010850 38 1 0.000001363 -0.000027043 -0.000004498 39 1 -0.000001745 -0.000011761 0.000018993 40 1 -0.000003344 0.000027612 0.000008532 41 1 0.000009214 -0.000016351 -0.000010387 42 1 0.000050932 -0.000067041 0.000027733 43 1 -0.000006426 -0.000030852 -0.000024237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362771 RMS 0.000114374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473486 RMS 0.000081684 Search for a local minimum. Step number 6 out of a maximum of 236 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 1 3 2 4 5 6 DE= -1.48D-05 DEPred=-1.78D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 4.2426D-01 1.3309D-01 Trust test= 8.31D-01 RLast= 4.44D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00527 0.01007 0.01168 0.01197 0.01235 Eigenvalues --- 0.01401 0.01526 0.01622 0.01687 0.01716 Eigenvalues --- 0.01763 0.01841 0.01874 0.01916 0.02057 Eigenvalues --- 0.02094 0.02122 0.02125 0.02164 0.02184 Eigenvalues --- 0.02192 0.02210 0.02226 0.02226 0.02254 Eigenvalues --- 0.02256 0.02259 0.02268 0.02276 0.02292 Eigenvalues --- 0.02339 0.02366 0.02492 0.02508 0.02553 Eigenvalues --- 0.02584 0.03555 0.05278 0.05531 0.06975 Eigenvalues --- 0.07055 0.08087 0.09301 0.12616 0.13076 Eigenvalues --- 0.15687 0.15972 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16012 0.16048 Eigenvalues --- 0.16280 0.17034 0.20083 0.21911 0.22072 Eigenvalues --- 0.22152 0.22992 0.23457 0.23579 0.23691 Eigenvalues --- 0.23753 0.23955 0.24635 0.24907 0.24939 Eigenvalues --- 0.24979 0.24993 0.24999 0.25345 0.26009 Eigenvalues --- 0.26919 0.27779 0.28154 0.30403 0.34736 Eigenvalues --- 0.34901 0.35277 0.35451 0.35685 0.35784 Eigenvalues --- 0.35864 0.35886 0.35951 0.35974 0.36012 Eigenvalues --- 0.36268 0.36319 0.36382 0.36645 0.38236 Eigenvalues --- 0.40221 0.41286 0.42159 0.42869 0.42915 Eigenvalues --- 0.44370 0.44513 0.45041 0.46075 0.46188 Eigenvalues --- 0.46970 0.47047 0.47288 0.47372 0.48827 Eigenvalues --- 0.49121 0.50896 0.51961 0.52297 0.53121 Eigenvalues --- 0.53823 0.54282 0.54856 0.56515 0.57238 Eigenvalues --- 0.60374 0.64342 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.58765609D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83798 0.16248 -0.00046 Iteration 1 RMS(Cart)= 0.00496680 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34402 0.00006 -0.00014 0.00065 0.00052 3.34453 R2 3.19416 0.00012 -0.00016 0.00076 0.00061 3.19477 R3 2.53775 -0.00023 0.00010 -0.00064 -0.00054 2.53721 R4 2.57799 -0.00006 0.00001 -0.00012 -0.00012 2.57787 R5 1.82242 0.00014 -0.00022 0.00088 0.00067 1.82308 R6 2.66284 0.00024 -0.00007 0.00069 0.00062 2.66345 R7 2.56530 0.00002 0.00004 -0.00011 -0.00007 2.56522 R8 2.48658 -0.00016 0.00000 -0.00017 -0.00017 2.48640 R9 2.55355 0.00008 -0.00009 0.00044 0.00035 2.55391 R10 2.48845 -0.00004 0.00001 -0.00006 -0.00006 2.48839 R11 2.54293 0.00004 -0.00004 0.00018 0.00013 2.54306 R12 2.71729 -0.00015 0.00005 -0.00041 -0.00037 2.71692 R13 2.52424 -0.00010 0.00001 -0.00019 -0.00018 2.52407 R14 2.53401 -0.00005 0.00003 -0.00015 -0.00012 2.53389 R15 2.18966 -0.00003 0.00002 -0.00007 -0.00005 2.18960 R16 2.03523 0.00001 -0.00006 0.00021 0.00015 2.03538 R17 2.03340 0.00004 -0.00005 0.00025 0.00020 2.03359 R18 2.91700 -0.00000 0.00010 -0.00040 -0.00029 2.91671 R19 2.04772 -0.00004 -0.00006 0.00017 0.00010 2.04782 R20 2.05705 0.00000 -0.00008 0.00024 0.00016 2.05722 R21 2.95550 0.00003 0.00029 -0.00079 -0.00049 2.95501 R22 2.77443 -0.00002 -0.00015 0.00050 0.00035 2.77478 R23 2.63475 0.00001 -0.00002 0.00008 0.00006 2.63481 R24 2.62700 0.00024 0.00008 0.00019 0.00027 2.62727 R25 2.61387 0.00001 -0.00002 0.00011 0.00009 2.61396 R26 2.03903 0.00003 -0.00005 0.00024 0.00019 2.03921 R27 2.63608 0.00007 0.00001 0.00010 0.00011 2.63619 R28 2.59397 -0.00020 0.00008 -0.00058 -0.00050 2.59347 R29 2.04932 0.00001 -0.00003 0.00012 0.00009 2.04941 R30 2.57040 -0.00013 0.00003 -0.00029 -0.00026 2.57014 R31 2.61379 -0.00021 -0.00004 -0.00018 -0.00022 2.61357 R32 2.04189 -0.00000 -0.00003 0.00004 0.00000 2.04189 R33 2.63215 -0.00006 0.00005 -0.00029 -0.00024 2.63192 R34 2.03516 -0.00000 -0.00004 0.00012 0.00008 2.03524 R35 2.77460 0.00001 0.00002 -0.00003 -0.00002 2.77459 R36 2.64018 -0.00001 0.00003 -0.00010 -0.00007 2.64010 R37 2.64097 0.00007 0.00001 0.00010 0.00011 2.64107 R38 2.61185 -0.00010 0.00000 -0.00017 -0.00017 2.61169 R39 2.04215 0.00003 -0.00007 0.00027 0.00020 2.04235 R40 2.64076 0.00004 0.00001 0.00004 0.00005 2.64081 R41 2.04095 0.00002 -0.00005 0.00021 0.00015 2.04111 R42 2.64118 0.00002 0.00001 0.00000 0.00001 2.64119 R43 2.69898 -0.00004 -0.00002 -0.00003 -0.00004 2.69894 R44 2.61131 -0.00007 -0.00001 -0.00008 -0.00009 2.61122 R45 2.04117 0.00003 -0.00005 0.00022 0.00017 2.04134 R46 2.04055 -0.00000 -0.00004 0.00012 0.00008 2.04063 A1 1.55325 -0.00014 0.00001 -0.00040 -0.00039 1.55285 A2 1.89976 -0.00007 0.00027 -0.00119 -0.00092 1.89884 A3 1.78797 0.00009 -0.00021 0.00098 0.00076 1.78873 A4 1.78375 -0.00001 -0.00025 0.00091 0.00066 1.78440 A5 1.91529 -0.00001 0.00017 -0.00056 -0.00040 1.91489 A6 2.10270 0.00003 0.00004 0.00002 0.00006 2.10277 A7 2.25637 -0.00002 -0.00021 0.00056 0.00035 2.25672 A8 1.95922 -0.00012 -0.00007 -0.00018 -0.00024 1.95898 A9 2.01225 -0.00004 0.00026 -0.00108 -0.00082 2.01143 A10 2.14989 0.00003 -0.00012 0.00052 0.00041 2.15030 A11 2.12103 0.00001 -0.00015 0.00055 0.00041 2.12143 A12 1.92535 -0.00003 0.00003 -0.00023 -0.00020 1.92515 A13 2.21862 0.00002 0.00003 0.00006 0.00008 2.21871 A14 2.13921 0.00000 -0.00006 0.00018 0.00012 2.13932 A15 1.93525 -0.00014 0.00001 -0.00054 -0.00053 1.93472 A16 1.87674 0.00008 0.00015 0.00048 0.00063 1.87737 A17 1.91959 -0.00001 -0.00021 -0.00009 -0.00031 1.91928 A18 1.92490 0.00010 0.00022 0.00017 0.00040 1.92529 A19 1.88597 0.00000 -0.00013 -0.00011 -0.00024 1.88573 A20 1.92173 -0.00003 -0.00004 0.00009 0.00004 1.92178 A21 1.83315 -0.00013 -0.00013 -0.00029 -0.00041 1.83273 A22 1.94273 0.00007 0.00013 -0.00053 -0.00040 1.94233 A23 1.96115 -0.00012 -0.00019 -0.00107 -0.00126 1.95989 A24 1.91366 0.00016 0.00017 0.00069 0.00087 1.91453 A25 1.97004 0.00015 -0.00006 0.00113 0.00107 1.97110 A26 1.84497 -0.00012 0.00010 0.00009 0.00019 1.84516 A27 2.09228 0.00003 -0.00015 0.00022 0.00006 2.09234 A28 2.11313 0.00007 0.00022 -0.00022 0.00000 2.11314 A29 2.07373 -0.00010 -0.00005 -0.00005 -0.00011 2.07362 A30 2.07541 0.00003 0.00002 0.00011 0.00014 2.07555 A31 2.13423 0.00006 -0.00007 0.00030 0.00024 2.13446 A32 2.07112 -0.00009 0.00007 -0.00058 -0.00051 2.07062 A33 2.06694 0.00002 -0.00006 0.00026 0.00020 2.06713 A34 2.08972 -0.00002 0.00005 -0.00018 -0.00014 2.08958 A35 2.12454 0.00000 0.00000 -0.00002 -0.00001 2.12453 A36 2.05538 -0.00004 0.00005 -0.00041 -0.00035 2.05503 A37 2.07258 0.00003 -0.00003 0.00026 0.00022 2.07280 A38 2.15296 0.00001 -0.00002 0.00014 0.00012 2.15308 A39 2.11931 0.00014 -0.00013 0.00089 0.00076 2.12007 A40 2.05781 0.00008 0.00010 0.00008 0.00017 2.05799 A41 2.11229 -0.00004 -0.00021 0.00045 0.00024 2.11253 A42 2.11157 -0.00003 0.00010 -0.00049 -0.00039 2.11117 A43 2.23038 -0.00047 -0.00018 -0.00105 -0.00123 2.22915 A44 2.04297 0.00024 0.00010 0.00064 0.00074 2.04371 A45 2.00962 0.00023 0.00008 0.00040 0.00048 2.01011 A46 1.96589 0.00016 0.00006 0.00026 0.00032 1.96621 A47 2.19237 -0.00034 -0.00014 -0.00054 -0.00068 2.19170 A48 2.12375 0.00018 0.00007 0.00026 0.00033 2.12408 A49 1.94726 0.00002 0.00003 -0.00002 0.00002 1.94728 A50 2.10231 0.00001 -0.00009 0.00034 0.00025 2.10257 A51 2.23355 -0.00003 0.00006 -0.00032 -0.00026 2.23329 A52 1.99911 0.00008 -0.00004 0.00034 0.00030 1.99941 A53 2.09309 -0.00001 0.00007 -0.00023 -0.00017 2.09292 A54 2.19093 -0.00007 -0.00003 -0.00011 -0.00014 2.19079 A55 2.12247 -0.00002 -0.00008 0.00016 0.00008 2.12255 A56 2.08033 0.00004 0.00003 0.00004 0.00007 2.08040 A57 2.08038 -0.00002 0.00005 -0.00019 -0.00014 2.08024 A58 2.10552 0.00002 -0.00003 0.00015 0.00012 2.10564 A59 2.10425 -0.00001 0.00005 -0.00020 -0.00015 2.10410 A60 2.07339 -0.00001 -0.00003 0.00005 0.00002 2.07342 A61 2.08984 0.00001 -0.00005 0.00019 0.00014 2.08998 A62 2.10182 -0.00000 -0.00002 0.00006 0.00004 2.10186 A63 2.09152 -0.00001 0.00008 -0.00025 -0.00018 2.09134 A64 2.09530 -0.00003 0.00010 -0.00042 -0.00032 2.09498 A65 2.09244 -0.00004 -0.00005 0.00005 -0.00000 2.09243 A66 2.09545 0.00007 -0.00005 0.00037 0.00032 2.09577 A67 2.09019 0.00003 -0.00007 0.00032 0.00025 2.09045 A68 2.09114 -0.00002 0.00008 -0.00033 -0.00025 2.09090 A69 2.10185 -0.00001 -0.00001 0.00001 -0.00001 2.10184 A70 2.10513 -0.00002 -0.00000 -0.00006 -0.00006 2.10508 A71 2.07563 -0.00001 0.00007 -0.00028 -0.00021 2.07542 A72 2.10242 0.00003 -0.00007 0.00033 0.00027 2.10269 A73 3.13785 0.00021 0.00073 0.00678 0.00751 3.14536 A74 3.14122 0.00001 0.00006 0.00014 0.00019 3.14141 D1 -0.00475 0.00007 0.00052 0.00116 0.00168 -0.00307 D2 3.08522 0.00005 0.00041 0.00080 0.00121 3.08643 D3 -0.00094 -0.00007 -0.00058 -0.00106 -0.00164 -0.00258 D4 3.13039 -0.00003 -0.00017 -0.00050 -0.00067 3.12972 D5 -2.87104 -0.00004 -0.00073 0.00261 0.00188 -2.86917 D6 -0.80141 0.00012 -0.00054 0.00300 0.00246 -0.79896 D7 1.26409 -0.00007 -0.00046 0.00204 0.00158 1.26567 D8 0.00371 0.00003 0.00006 0.00057 0.00064 0.00434 D9 3.13876 -0.00000 0.00007 -0.00033 -0.00025 3.13851 D10 -0.01308 -0.00002 -0.00004 -0.00023 -0.00027 -0.01335 D11 3.13084 -0.00003 0.00003 -0.00108 -0.00105 3.12978 D12 -0.01475 0.00002 0.00003 0.00047 0.00050 -0.01426 D13 -3.02675 0.00002 0.00012 0.00027 0.00039 -3.02637 D14 0.00685 -0.00003 -0.00006 -0.00065 -0.00071 0.00614 D15 -3.12832 -0.00000 -0.00007 0.00023 0.00016 -3.12817 D16 0.01846 -0.00000 0.00001 -0.00016 -0.00015 0.01830 D17 -3.12534 0.00001 -0.00005 0.00064 0.00059 -3.12475 D18 3.01566 0.00000 -0.00006 -0.00000 -0.00006 3.01560 D19 -0.12813 0.00002 -0.00012 0.00080 0.00068 -0.12745 D20 1.73994 0.00007 0.00050 0.00012 0.00062 1.74056 D21 -0.36569 -0.00002 0.00013 -0.00007 0.00005 -0.36564 D22 -2.45833 -0.00002 0.00021 -0.00041 -0.00020 -2.45854 D23 -1.24386 0.00007 0.00057 -0.00002 0.00055 -1.24330 D24 2.93370 -0.00002 0.00019 -0.00021 -0.00002 2.93368 D25 0.84105 -0.00002 0.00028 -0.00055 -0.00028 0.84078 D26 0.00933 -0.00005 -0.00031 -0.00093 -0.00124 0.00809 D27 -3.08295 -0.00002 -0.00020 -0.00056 -0.00075 -3.08371 D28 -0.01028 -0.00001 -0.00014 0.00011 -0.00003 -0.01031 D29 -3.14092 0.00001 0.00013 0.00012 0.00025 -3.14068 D30 1.21239 0.00001 -0.00230 -0.00023 -0.00253 1.20986 D31 -0.87671 -0.00009 -0.00247 0.00020 -0.00226 -0.87898 D32 -2.92846 -0.00014 -0.00266 -0.00108 -0.00374 -2.93220 D33 -2.99395 0.00008 -0.00196 0.00014 -0.00182 -2.99577 D34 1.20013 -0.00002 -0.00213 0.00057 -0.00156 1.19857 D35 -0.85162 -0.00006 -0.00232 -0.00071 -0.00303 -0.85465 D36 -0.89257 0.00010 -0.00196 0.00028 -0.00168 -0.89425 D37 -2.98168 0.00001 -0.00213 0.00071 -0.00142 -2.98309 D38 1.24976 -0.00004 -0.00232 -0.00057 -0.00289 1.24687 D39 -0.06630 -0.00012 -0.00005 -0.00457 -0.00462 -0.07093 D40 -3.11024 -0.00013 -0.00021 -0.00390 -0.00411 -3.11435 D41 1.95435 -0.00014 -0.00003 -0.00481 -0.00484 1.94951 D42 -1.08958 -0.00015 -0.00018 -0.00414 -0.00432 -1.09391 D43 -2.20043 0.00006 0.00004 -0.00301 -0.00297 -2.20340 D44 1.03881 0.00005 -0.00011 -0.00234 -0.00245 1.03636 D45 0.09100 -0.00006 -0.00015 -0.00117 -0.00132 0.08967 D46 -3.02760 -0.00005 -0.00031 -0.00041 -0.00072 -3.02832 D47 -1.97815 0.00008 0.00019 -0.00084 -0.00065 -1.97880 D48 1.18643 0.00010 0.00003 -0.00007 -0.00004 1.18639 D49 2.21329 -0.00012 -0.00004 -0.00239 -0.00243 2.21086 D50 -0.90531 -0.00011 -0.00020 -0.00162 -0.00183 -0.90714 D51 -3.07561 0.00000 -0.00013 0.00056 0.00043 -3.07517 D52 -0.00981 -0.00005 0.00030 -0.00196 -0.00166 -0.01147 D53 -0.02947 0.00002 0.00003 -0.00010 -0.00007 -0.02954 D54 3.03633 -0.00003 0.00046 -0.00262 -0.00216 3.03417 D55 0.05150 -0.00005 0.00040 -0.00140 -0.00100 0.05050 D56 3.13451 -0.00000 0.00014 -0.00074 -0.00060 3.13391 D57 -2.99345 -0.00007 0.00026 -0.00075 -0.00050 -2.99395 D58 0.08956 -0.00002 -0.00000 -0.00009 -0.00009 0.08946 D59 3.14044 -0.00001 0.00006 -0.00060 -0.00054 3.13991 D60 -0.06909 -0.00000 -0.00008 0.00034 0.00026 -0.06883 D61 0.07187 0.00002 -0.00035 0.00180 0.00145 0.07332 D62 -3.13766 0.00003 -0.00049 0.00274 0.00225 -3.13542 D63 -3.10330 0.00000 -0.00004 0.00053 0.00049 -3.10281 D64 0.10823 0.00001 -0.00008 0.00061 0.00052 0.10875 D65 0.10710 -0.00001 0.00011 -0.00044 -0.00033 0.10677 D66 -2.96455 -0.00000 0.00006 -0.00036 -0.00030 -2.96485 D67 -0.04635 0.00001 -0.00008 0.00026 0.00018 -0.04617 D68 3.02183 0.00000 -0.00003 0.00018 0.00015 3.02198 D69 3.02999 0.00005 -0.00023 0.00067 0.00044 3.03043 D70 -0.05118 0.00000 0.00003 -0.00001 0.00003 -0.05116 D71 0.09401 0.00000 0.00001 -0.00005 -0.00004 0.09397 D72 -3.10357 -0.00002 -0.00011 -0.00044 -0.00056 -3.10412 D73 -3.07020 -0.00001 0.00017 -0.00080 -0.00063 -3.07083 D74 0.01540 -0.00003 0.00004 -0.00119 -0.00115 0.01426 D75 0.00655 0.00006 0.00055 0.00080 0.00134 0.00790 D76 3.13649 0.00004 0.00026 0.00078 0.00104 3.13754 D77 -3.12382 0.00001 0.00010 0.00017 0.00027 -3.12354 D78 0.00612 -0.00001 -0.00018 0.00016 -0.00002 0.00609 D79 -3.05479 -0.00002 -0.00012 -0.00059 -0.00072 -3.05550 D80 0.08639 -0.00002 -0.00009 -0.00054 -0.00063 0.08576 D81 0.09904 0.00000 0.00018 -0.00058 -0.00041 0.09864 D82 -3.04297 0.00001 0.00021 -0.00053 -0.00032 -3.04329 D83 -3.13841 0.00000 0.00001 0.00003 0.00003 -3.13838 D84 0.01088 0.00000 -0.00002 0.00010 0.00008 0.01096 D85 0.00360 -0.00000 -0.00002 -0.00003 -0.00005 0.00354 D86 -3.13029 -0.00000 -0.00005 0.00005 -0.00000 -3.13030 D87 3.13867 -0.00000 -0.00000 -0.00005 -0.00006 3.13862 D88 -0.00173 -0.00000 0.00001 -0.00016 -0.00015 -0.00187 D89 -0.00333 0.00000 0.00003 -0.00000 0.00003 -0.00330 D90 3.13946 0.00000 0.00004 -0.00010 -0.00006 3.13939 D91 -0.00134 0.00000 0.00000 0.00005 0.00006 -0.00128 D92 -3.14025 0.00000 -0.00001 0.00005 0.00004 -3.14021 D93 3.13269 0.00000 0.00003 -0.00002 0.00000 3.13269 D94 -0.00622 0.00000 0.00002 -0.00003 -0.00001 -0.00623 D95 -0.00123 -0.00000 0.00001 -0.00004 -0.00003 -0.00126 D96 -3.14151 -0.00000 0.00000 -0.00009 -0.00009 3.14158 D97 3.13770 0.00000 0.00003 -0.00004 -0.00001 3.13769 D98 -0.00259 -0.00000 0.00001 -0.00009 -0.00007 -0.00266 D99 0.00149 -0.00000 -0.00001 0.00001 -0.00000 0.00149 D100 -3.14094 -0.00000 -0.00001 0.00001 0.00000 -3.14094 D101 -3.14141 0.00000 -0.00000 0.00006 0.00006 -3.14135 D102 -0.00066 0.00000 -0.00000 0.00007 0.00006 -0.00059 D103 0.00080 -0.00000 -0.00001 0.00001 0.00000 0.00081 D104 3.14119 0.00000 -0.00002 0.00011 0.00009 3.14128 D105 -3.13994 0.00000 -0.00001 0.00001 0.00000 -3.13994 D106 0.00044 0.00000 -0.00002 0.00011 0.00009 0.00053 Item Value Threshold Converged? Maximum Force 0.000473 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.024337 0.000006 NO RMS Displacement 0.004967 0.000004 NO Predicted change in Energy=-4.794967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229653 5.329792 7.763531 2 9 0 -0.200543 7.357393 1.465881 3 9 0 3.056406 10.103061 4.836958 4 8 0 2.794304 5.893020 5.091789 5 1 0 1.846511 5.715513 5.061938 6 7 0 4.821608 6.249863 1.485420 7 7 0 4.793978 8.245519 2.542787 8 7 0 4.712621 7.232173 3.433281 9 7 0 1.924600 7.702197 8.771580 10 7 0 -0.168551 9.204736 15.903863 11 6 0 4.861444 7.603719 1.394963 12 6 0 4.717150 6.054346 2.782360 13 6 0 4.478182 7.502136 4.825843 14 6 0 2.992848 7.285287 5.185031 15 6 0 2.087220 8.057090 4.170442 16 6 0 1.292427 7.348564 3.270269 17 6 0 0.559974 8.049467 2.329198 18 6 0 0.533398 9.444096 2.310317 19 6 0 1.361318 10.110693 3.178470 20 6 0 2.143647 9.442451 4.067950 21 6 0 2.642147 7.810403 6.510668 22 6 0 2.259389 7.094370 7.630309 23 6 0 1.764190 5.490168 9.380859 24 6 0 1.654592 6.828105 9.751891 25 6 0 1.266193 7.315683 11.081239 26 6 0 1.075825 6.442193 12.154838 27 6 0 0.706535 6.922646 13.396949 28 6 0 0.522855 8.295455 13.582823 29 6 0 0.713873 9.177603 12.515689 30 6 0 1.082789 8.687203 11.277638 31 6 0 0.141222 8.795227 14.865161 32 1 0 4.948946 8.130016 0.459308 33 1 0 4.644784 5.109873 3.293037 34 1 0 1.282075 6.270075 3.235261 35 1 0 -0.180469 9.943740 1.664646 36 1 0 2.661684 8.883465 6.635915 37 1 0 1.583059 4.617904 9.986071 38 1 0 1.221821 5.378591 12.030363 39 1 0 0.561539 6.244305 14.224874 40 1 0 0.571447 10.238114 12.663755 41 1 0 1.233111 9.358514 10.445270 42 1 0 4.763968 8.530684 5.012213 43 1 0 5.075232 6.830549 5.440352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048221 0.000000 3 F 5.659722 5.432362 0.000000 4 O 2.788237 4.925516 4.225882 0.000000 5 H 2.755755 4.451721 4.556867 0.964734 0.000000 6 N 6.854155 5.142859 5.403321 4.152493 4.682757 7 N 6.506412 5.185917 3.425323 4.003793 4.629753 8 N 5.341840 5.293914 3.599355 2.867738 3.628687 9 N 2.595675 7.616321 4.746196 4.191702 4.208854 10 N 9.329072 14.555721 11.562168 11.689607 11.566438 11 C 7.256427 5.068473 4.620845 4.567941 5.108997 12 C 5.614684 5.254974 4.834411 3.009455 3.681284 13 C 4.290102 5.762010 2.964183 2.344232 3.189585 14 C 3.324919 4.902553 2.839903 1.409439 1.947673 15 C 4.513173 3.610828 2.359992 2.456023 2.517079 16 C 5.014304 2.341976 3.626760 2.773478 2.486753 17 C 6.302099 1.342634 4.091244 4.156249 3.817118 18 C 7.038631 2.367714 3.630939 5.045634 4.816431 19 C 6.680854 3.599032 2.371489 4.847990 4.806295 20 C 5.529799 4.075960 1.364151 3.751008 3.868638 21 C 2.809493 5.808267 2.868657 2.390131 2.668411 22 C 1.769850 6.642335 4.182137 2.858926 2.944188 23 C 1.690599 8.366216 6.602699 4.429395 4.325579 24 C 2.555232 8.507621 6.070172 4.887727 4.823935 25 C 3.984872 9.726672 7.068620 6.342918 6.255342 26 C 4.674648 10.803726 8.418790 7.289817 7.171559 27 C 6.049171 11.973394 9.429230 8.625230 8.498772 28 C 6.750739 12.174709 9.283129 9.112016 9.000758 29 C 6.299702 11.235994 8.081265 8.380392 8.296224 30 C 4.993641 9.984282 6.883471 7.000104 6.931748 31 C 8.173367 13.480536 10.524903 10.534726 10.416133 32 H 8.281756 5.303524 5.161244 5.577321 6.053026 33 H 5.085916 5.645090 5.462469 2.696869 3.365434 34 H 4.720939 2.551690 4.517240 2.423985 1.990697 35 H 8.018330 2.594050 4.535009 6.083002 5.790349 36 H 3.753233 6.103317 2.208952 3.368185 3.630128 37 H 2.421684 9.125769 7.666229 5.200676 5.051855 38 H 4.384514 10.841912 8.799511 7.133103 7.004478 39 H 6.735569 12.830106 10.452145 9.408607 9.267695 40 H 7.131162 11.588222 8.212918 9.008641 8.936853 41 H 4.941196 9.310707 5.944066 6.565571 6.529010 42 H 4.923232 6.212845 2.327843 3.292898 4.054530 43 H 3.968218 6.626295 3.892182 2.490600 3.436734 6 7 8 9 10 6 N 0.000000 7 N 2.258635 0.000000 8 N 2.184256 1.351469 0.000000 9 N 7.974337 6.879417 6.040812 0.000000 10 N 15.541057 14.285137 13.536331 7.583427 0.000000 11 C 1.357459 1.316799 2.077242 7.940354 15.439310 12 C 1.315748 2.205569 1.345732 6.810616 14.351615 13 C 3.583931 2.421712 1.437731 4.704215 12.133157 14 C 4.254831 3.338798 2.455416 3.765408 11.338963 15 C 4.237014 3.164065 2.848969 4.617668 12.003281 16 C 4.104625 3.687088 3.426054 5.548794 12.852530 17 C 4.702346 4.243919 4.373951 6.594474 13.643201 18 C 5.410390 4.432062 4.859996 6.835025 13.613762 19 C 5.453992 3.958045 4.425160 6.115637 12.849003 20 C 4.902403 3.283752 3.447863 5.020019 12.061990 21 C 5.695476 4.534730 3.753867 2.374512 9.903348 22 C 6.711023 5.799325 4.863371 1.335678 8.876949 23 C 8.500759 7.970621 6.863054 2.300005 7.751328 24 C 8.871240 7.989742 7.031333 1.340877 6.842440 25 C 10.288668 9.285204 8.389046 2.432575 5.374450 26 C 11.309482 10.462704 9.482400 3.708702 4.820300 27 C 12.620261 11.673475 10.743333 4.846176 3.501189 28 C 13.000419 11.837541 11.031678 5.046277 2.586901 29 C 12.128973 10.815489 10.112607 4.202504 3.501304 30 C 10.761363 9.500822 8.765085 2.821207 4.820337 31 C 14.401471 13.182990 12.410830 6.442584 1.158689 32 H 2.145715 2.092425 3.115524 8.855708 16.305768 33 H 2.144371 3.227602 2.128010 6.643341 14.105638 34 H 3.948499 4.088442 3.568402 5.754532 13.084725 35 H 6.220741 5.329185 5.867112 7.743664 14.258386 36 H 6.174847 4.659115 4.146079 2.549460 9.695787 37 H 9.241892 8.880995 7.718006 3.332342 7.689436 38 H 11.176467 10.535354 9.462097 4.063584 5.619299 39 H 13.432867 12.585291 11.604561 5.807048 3.480832 40 H 12.606554 11.146040 10.553988 4.838484 3.480483 41 H 10.140016 8.738865 8.111492 2.454135 5.637778 42 H 4.200445 2.486017 2.044943 4.783434 11.975481 43 H 4.005373 3.236839 2.078731 4.667261 11.942323 11 12 13 14 15 11 C 0.000000 12 C 2.084765 0.000000 13 C 3.453715 2.515755 0.000000 14 C 4.237649 3.203320 1.543455 0.000000 15 C 3.950335 3.585287 2.540516 1.563725 0.000000 16 C 4.039772 3.693478 3.548581 2.561592 1.394280 17 C 4.424267 4.633355 4.678158 3.828660 2.392221 18 C 4.791331 5.405276 5.065609 4.355839 2.792528 19 C 4.660118 5.279437 4.385573 3.830287 2.393372 20 C 4.232283 4.444650 3.128782 2.573397 1.390292 21 C 5.580182 4.614071 2.510913 1.468349 2.417737 22 C 6.775668 5.533972 3.599214 2.560038 3.595435 23 C 8.822393 7.251100 5.671149 4.726206 5.817377 24 C 8.984638 7.651948 5.717772 4.780810 5.731504 25 C 10.335992 9.075872 7.034317 6.143902 6.998777 26 C 11.465382 10.062456 8.149459 7.277637 8.208617 27 C 12.719072 11.380179 9.382163 8.531959 9.397962 28 C 12.955531 11.801045 9.641507 8.811595 9.544474 29 C 11.972886 10.978098 8.724158 7.906524 8.531400 30 C 10.635762 9.607822 7.386388 6.537090 7.205425 31 C 14.322933 13.207786 11.012230 10.203754 10.895355 32 H 1.077078 3.123893 4.436495 5.183855 4.686930 33 H 3.141480 1.076131 2.846081 3.322794 3.999633 34 H 4.239951 3.471512 3.776642 2.785499 2.171691 35 H 5.565009 6.353215 6.136581 5.434191 3.870514 36 H 5.826172 5.203723 2.912747 2.183783 2.662980 37 H 9.667991 7.986197 6.582438 5.670310 6.775228 38 H 11.459048 9.909567 8.186479 7.323291 8.348750 39 H 13.599405 12.175233 10.259825 9.418793 10.329835 40 H 12.342196 11.503596 9.175021 8.397243 8.898922 41 H 9.907177 9.043021 6.749413 5.921575 6.465034 42 H 3.735406 3.332668 1.083659 2.172037 2.845672 43 H 4.124157 2.792066 1.088632 2.146694 3.470632 16 17 18 19 20 16 C 0.000000 17 C 1.383246 0.000000 18 C 2.426703 1.395010 0.000000 19 C 2.764513 2.368981 1.372404 0.000000 20 C 2.396922 2.733438 2.383732 1.360059 0.000000 21 C 3.540512 4.677316 4.975813 4.246810 2.979757 22 C 4.473207 5.648186 6.066513 5.451936 4.268171 23 C 6.404335 7.597768 8.193958 7.744752 6.632611 24 C 6.512562 7.601729 7.967277 7.353316 6.275441 25 C 7.811083 8.811096 9.055175 8.383012 7.381008 26 C 8.933309 9.969586 10.306321 9.701267 8.691349 27 C 10.152553 11.125931 11.371064 10.724257 9.769592 28 C 10.384490 11.256375 11.330882 10.594747 9.719844 29 C 9.442346 10.249926 10.210446 9.406035 8.571971 30 C 8.121198 8.986358 9.015961 8.228027 7.326350 31 C 11.741364 12.565106 12.577716 11.823613 11.000380 32 H 4.677852 4.771378 4.964887 4.918130 4.755470 33 H 4.031198 5.124049 6.054315 5.983517 5.062352 34 H 1.079106 2.123350 3.389756 3.841855 3.391112 35 H 3.388567 2.139662 1.084501 2.167175 3.380633 36 H 3.944409 4.864211 4.853319 3.892424 2.678670 37 H 7.255547 8.452813 9.127492 8.750048 7.656021 38 H 8.979144 10.083860 10.558482 10.038340 8.986920 39 H 11.034354 12.031863 12.336779 11.730799 10.765422 40 H 9.854283 10.563777 10.383910 9.518969 8.774552 41 H 7.451446 8.248475 8.165438 7.306749 6.442540 42 H 4.059972 5.010360 5.102184 4.175771 2.930705 43 H 4.391721 5.617170 6.103770 5.446890 4.159292 21 22 23 24 25 21 C 0.000000 22 C 1.383042 0.000000 23 C 3.793718 2.425512 0.000000 24 C 3.527847 2.222113 1.392750 0.000000 25 C 4.798762 3.597824 2.543973 1.468248 0.000000 26 C 6.015150 4.722025 3.012501 2.501611 1.397083 27 C 7.208022 5.974528 4.393132 3.767519 2.414582 28 C 7.398788 6.315899 5.202601 4.255583 2.787549 29 C 6.453507 5.531312 4.952525 3.747489 2.414425 30 C 5.091599 4.150242 3.779300 2.472065 1.397596 31 C 8.776221 7.728041 6.605680 5.683783 4.215765 32 H 6.484013 7.728489 9.833898 9.944840 11.271700 33 H 4.653662 5.332942 6.745667 7.321910 8.771349 34 H 3.866612 4.577232 6.213619 6.551078 7.915360 35 H 6.000184 7.047053 9.118988 8.858790 9.882902 36 H 1.080523 2.086030 4.455858 3.866269 4.915916 37 H 4.836543 3.484239 1.077003 2.223723 2.928790 38 H 6.196618 4.835382 2.706749 2.734926 2.157575 39 H 8.141902 6.862477 5.047730 4.641462 3.395119 40 H 6.931239 6.169915 5.894322 4.613060 3.395237 41 H 4.456806 3.755476 4.047112 2.657327 2.139791 42 H 2.695607 3.897479 6.109703 5.918745 7.109412 43 H 2.832947 3.576937 5.318572 5.503648 6.823762 26 27 28 29 30 26 C 0.000000 27 C 1.382045 0.000000 28 C 2.404058 1.397459 0.000000 29 C 2.782748 2.421054 1.397658 0.000000 30 C 2.410310 2.783291 2.404344 1.381797 0.000000 31 C 3.708921 2.445768 1.428217 2.448297 3.710598 32 H 12.435242 13.668883 13.850787 12.821451 11.501908 33 H 9.645936 10.994771 11.533340 10.819233 9.446637 34 H 8.923622 10.198873 10.571217 9.741812 8.400122 35 H 11.130285 12.147458 12.052156 10.914758 9.776724 36 H 6.239653 7.306093 7.292453 6.200985 4.906833 37 H 2.879040 4.208826 5.252146 5.286331 4.298558 38 H 1.080768 2.125366 3.377393 3.863423 3.396003 39 H 2.142124 1.080107 2.149638 3.398346 3.863373 40 H 3.862953 3.398257 2.149644 1.080228 2.141990 41 H 3.384123 3.863048 3.388038 2.142189 1.079857 42 H 8.305498 9.452637 9.565445 8.551253 7.268502 43 H 7.824986 9.077523 9.442982 8.636579 7.311680 31 32 33 34 35 31 C 0.000000 32 H 15.201491 0.000000 33 H 12.952913 4.152565 0.000000 34 H 11.955438 4.960971 3.557699 0.000000 35 H 13.254289 5.572552 7.021467 4.254607 0.000000 36 H 8.607032 6.629460 5.417335 4.505283 5.823705 37 H 6.582889 10.696885 7.376510 6.956558 10.035969 38 H 4.569154 12.463993 9.387745 8.840373 11.412936 39 H 2.663426 14.570383 11.724542 11.013239 13.114714 40 H 2.667059 13.136024 11.432467 10.254113 11.028710 41 H 4.587478 10.725487 8.991379 7.843792 8.912915 42 H 10.886705 4.574243 3.830368 4.515693 6.135991 43 H 10.818106 5.149308 2.785135 4.423189 7.181247 36 37 38 39 40 36 H 0.000000 37 H 5.530098 0.000000 38 H 6.592224 2.210943 0.000000 39 H 8.304701 4.653615 2.449757 0.000000 40 H 6.522194 6.307147 4.943595 4.288088 0.000000 41 H 4.096056 4.775636 4.283974 4.943148 2.476525 42 H 2.679639 7.082888 8.469766 10.380803 8.890369 43 H 3.386598 6.144480 7.770792 9.893681 9.169140 41 42 43 41 H 0.000000 42 H 6.532256 0.000000 43 H 6.797183 1.780631 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3368533 0.0584585 0.0557221 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5738146339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5385624854 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.002900 -0.000966 0.000603 Rot= 1.000000 0.000021 -0.000006 -0.000112 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2406 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2858 2041. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136232 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007407 -0.000043079 0.000045299 2 9 0.000006762 -0.000002693 0.000037037 3 9 0.000025386 0.000007824 -0.000046650 4 8 -0.000199892 -0.000178714 0.000088541 5 1 0.000176108 0.000015957 -0.000050733 6 7 -0.000029422 -0.000203010 -0.000028484 7 7 -0.000025209 0.000220828 0.000085772 8 7 0.000016491 0.000048132 -0.000213322 9 7 -0.000011530 0.000000574 -0.000059553 10 7 -0.000010386 -0.000167932 0.000101177 11 6 0.000022203 -0.000120545 0.000309223 12 6 0.000019025 -0.000006097 -0.000171795 13 6 0.000013685 0.000029912 0.000004048 14 6 0.000035278 0.000197354 -0.000083566 15 6 -0.000029870 -0.000080382 0.000037108 16 6 0.000007804 0.000017952 -0.000008017 17 6 -0.000007700 -0.000086499 -0.000072345 18 6 0.000004449 0.000086698 -0.000005119 19 6 0.000026670 0.000007278 0.000035637 20 6 -0.000057823 0.000070880 -0.000006131 21 6 -0.000012107 -0.000017888 0.000059263 22 6 0.000013882 0.000048199 -0.000010662 23 6 -0.000001029 -0.000016793 0.000002668 24 6 0.000023826 -0.000030806 0.000014074 25 6 -0.000002075 -0.000017351 0.000016555 26 6 0.000001056 -0.000071802 0.000021983 27 6 0.000009363 -0.000047831 -0.000011260 28 6 -0.000007983 -0.000208000 0.000101344 29 6 -0.000002738 0.000087701 -0.000015019 30 6 -0.000011072 0.000056362 0.000038480 31 6 0.000028711 0.000361057 -0.000220944 32 1 -0.000015208 -0.000023762 0.000063473 33 1 0.000008198 0.000042718 -0.000033349 34 1 -0.000003516 0.000024037 -0.000006272 35 1 0.000005647 -0.000013686 0.000018742 36 1 0.000003558 -0.000036161 -0.000001006 37 1 0.000001384 0.000029075 -0.000022307 38 1 -0.000011404 0.000043350 0.000013550 39 1 0.000008176 0.000007382 -0.000032648 40 1 0.000006911 -0.000024362 -0.000009911 41 1 -0.000008906 -0.000009197 0.000034157 42 1 0.000007275 -0.000032870 0.000011056 43 1 -0.000016569 0.000036187 -0.000030098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361057 RMS 0.000079977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423148 RMS 0.000053845 Search for a local minimum. Step number 7 out of a maximum of 236 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 1 3 2 4 5 6 7 DE= -2.60D-06 DEPred=-4.79D-06 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 4.2426D-01 5.0550D-02 Trust test= 5.42D-01 RLast= 1.69D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00506 0.00925 0.01093 0.01192 0.01240 Eigenvalues --- 0.01332 0.01515 0.01630 0.01716 0.01723 Eigenvalues --- 0.01764 0.01841 0.01871 0.01984 0.02058 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02187 Eigenvalues --- 0.02192 0.02226 0.02226 0.02247 0.02256 Eigenvalues --- 0.02259 0.02265 0.02265 0.02289 0.02339 Eigenvalues --- 0.02365 0.02487 0.02508 0.02531 0.02569 Eigenvalues --- 0.02969 0.04269 0.05301 0.05564 0.06949 Eigenvalues --- 0.07055 0.08040 0.09295 0.12588 0.12999 Eigenvalues --- 0.15510 0.15972 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16027 0.16088 Eigenvalues --- 0.16276 0.17003 0.19939 0.21820 0.22012 Eigenvalues --- 0.22432 0.22990 0.23441 0.23584 0.23664 Eigenvalues --- 0.23735 0.24007 0.24684 0.24933 0.24943 Eigenvalues --- 0.24979 0.24995 0.25093 0.25396 0.26078 Eigenvalues --- 0.27512 0.28150 0.29175 0.31625 0.34208 Eigenvalues --- 0.34914 0.35162 0.35451 0.35650 0.35796 Eigenvalues --- 0.35858 0.35884 0.35945 0.35993 0.36041 Eigenvalues --- 0.36287 0.36326 0.36489 0.36619 0.37630 Eigenvalues --- 0.40156 0.41305 0.42156 0.42503 0.42931 Eigenvalues --- 0.44245 0.44428 0.45011 0.46057 0.46176 Eigenvalues --- 0.47008 0.47198 0.47323 0.47375 0.48737 Eigenvalues --- 0.49166 0.50862 0.52206 0.52327 0.52828 Eigenvalues --- 0.54061 0.54285 0.55289 0.56699 0.57088 Eigenvalues --- 0.60545 0.65448 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.18551109D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01574 0.31137 -0.21596 -0.11116 Iteration 1 RMS(Cart)= 0.00181331 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34453 0.00005 0.00029 -0.00010 0.00019 3.34472 R2 3.19477 -0.00001 0.00035 -0.00024 0.00011 3.19488 R3 2.53721 -0.00003 -0.00021 0.00007 -0.00014 2.53707 R4 2.57787 -0.00001 0.00007 -0.00002 0.00005 2.57792 R5 1.82308 -0.00018 0.00060 -0.00055 0.00006 1.82314 R6 2.66345 0.00016 0.00011 0.00019 0.00030 2.66375 R7 2.56522 0.00005 -0.00013 0.00014 0.00001 2.56523 R8 2.48640 -0.00021 -0.00005 -0.00012 -0.00018 2.48623 R9 2.55391 -0.00015 0.00013 -0.00016 -0.00003 2.55388 R10 2.48839 -0.00003 0.00001 -0.00004 -0.00003 2.48836 R11 2.54306 0.00009 0.00012 -0.00002 0.00010 2.54316 R12 2.71692 -0.00001 -0.00013 0.00003 -0.00010 2.71681 R13 2.52407 -0.00002 0.00005 -0.00008 -0.00003 2.52404 R14 2.53389 0.00004 -0.00011 0.00006 -0.00005 2.53384 R15 2.18960 0.00003 -0.00004 0.00004 -0.00000 2.18960 R16 2.03538 -0.00007 0.00016 -0.00019 -0.00003 2.03535 R17 2.03359 -0.00005 0.00017 -0.00017 -0.00000 2.03359 R18 2.91671 0.00001 -0.00022 0.00015 -0.00007 2.91663 R19 2.04782 -0.00003 0.00021 -0.00021 0.00000 2.04782 R20 2.05722 -0.00005 0.00021 -0.00023 -0.00001 2.05721 R21 2.95501 0.00004 -0.00089 0.00071 -0.00018 2.95483 R22 2.77478 0.00004 0.00041 -0.00023 0.00018 2.77496 R23 2.63481 -0.00000 0.00010 -0.00008 0.00003 2.63483 R24 2.62727 0.00008 -0.00033 0.00044 0.00011 2.62738 R25 2.61396 -0.00000 0.00006 -0.00004 0.00002 2.61398 R26 2.03921 -0.00002 0.00013 -0.00011 0.00003 2.03924 R27 2.63619 0.00007 -0.00010 0.00017 0.00007 2.63625 R28 2.59347 0.00000 -0.00009 0.00002 -0.00008 2.59339 R29 2.04941 -0.00002 0.00010 -0.00010 0.00000 2.04941 R30 2.57014 -0.00003 -0.00002 -0.00005 -0.00007 2.57007 R31 2.61357 0.00000 0.00011 -0.00018 -0.00007 2.61350 R32 2.04189 -0.00004 0.00011 -0.00014 -0.00003 2.04186 R33 2.63192 -0.00001 -0.00009 0.00005 -0.00003 2.63188 R34 2.03524 -0.00004 0.00013 -0.00015 -0.00002 2.03522 R35 2.77459 0.00004 -0.00005 0.00009 0.00004 2.77463 R36 2.64010 0.00002 -0.00008 0.00008 -0.00000 2.64010 R37 2.64107 0.00006 -0.00006 0.00014 0.00008 2.64115 R38 2.61169 -0.00003 0.00003 -0.00010 -0.00006 2.61162 R39 2.04235 -0.00005 0.00020 -0.00019 0.00001 2.04236 R40 2.64081 0.00004 -0.00005 0.00010 0.00005 2.64086 R41 2.04111 -0.00003 0.00015 -0.00014 0.00001 2.04111 R42 2.64119 0.00001 -0.00004 0.00005 0.00001 2.64120 R43 2.69894 -0.00004 0.00008 -0.00013 -0.00005 2.69889 R44 2.61122 -0.00006 0.00007 -0.00014 -0.00007 2.61115 R45 2.04134 -0.00003 0.00014 -0.00012 0.00002 2.04135 R46 2.04063 -0.00003 0.00013 -0.00014 -0.00001 2.04062 A1 1.55285 0.00001 0.00005 -0.00013 -0.00008 1.55277 A2 1.89884 0.00004 -0.00074 0.00059 -0.00015 1.89869 A3 1.78873 -0.00019 0.00035 -0.00047 -0.00012 1.78861 A4 1.78440 -0.00024 0.00041 -0.00064 -0.00023 1.78417 A5 1.91489 0.00013 -0.00032 0.00042 0.00010 1.91499 A6 2.10277 -0.00011 -0.00002 -0.00012 -0.00015 2.10262 A7 2.25672 -0.00002 0.00036 -0.00029 0.00007 2.25679 A8 1.95898 0.00002 0.00024 -0.00026 -0.00002 1.95896 A9 2.01143 0.00026 -0.00042 0.00066 0.00024 2.01167 A10 2.15030 -0.00012 0.00017 -0.00026 -0.00009 2.15021 A11 2.12143 -0.00014 0.00025 -0.00040 -0.00015 2.12128 A12 1.92515 0.00004 -0.00002 0.00004 0.00001 1.92517 A13 2.21871 -0.00003 -0.00012 0.00008 -0.00004 2.21867 A14 2.13932 -0.00001 0.00014 -0.00012 0.00003 2.13935 A15 1.93472 0.00001 0.00003 -0.00015 -0.00011 1.93461 A16 1.87737 0.00000 -0.00019 0.00040 0.00022 1.87759 A17 1.91928 -0.00001 0.00026 -0.00039 -0.00013 1.91915 A18 1.92529 -0.00000 -0.00042 0.00054 0.00012 1.92542 A19 1.88573 0.00000 0.00013 -0.00019 -0.00005 1.88567 A20 1.92178 -0.00001 0.00019 -0.00022 -0.00004 1.92174 A21 1.83273 0.00000 0.00033 -0.00043 -0.00010 1.83263 A22 1.94233 0.00002 -0.00018 0.00022 0.00004 1.94237 A23 1.95989 -0.00002 0.00063 -0.00101 -0.00038 1.95951 A24 1.91453 -0.00000 -0.00042 0.00071 0.00029 1.91482 A25 1.97110 -0.00000 0.00006 0.00013 0.00019 1.97130 A26 1.84516 0.00001 -0.00045 0.00042 -0.00003 1.84513 A27 2.09234 0.00002 0.00068 -0.00053 0.00015 2.09249 A28 2.11314 0.00001 -0.00083 0.00077 -0.00006 2.11307 A29 2.07362 -0.00003 0.00012 -0.00023 -0.00011 2.07351 A30 2.07555 0.00003 -0.00013 0.00017 0.00004 2.07558 A31 2.13446 -0.00001 0.00028 -0.00016 0.00012 2.13458 A32 2.07062 -0.00002 -0.00022 0.00003 -0.00019 2.07043 A33 2.06713 -0.00002 0.00014 -0.00013 0.00001 2.06714 A34 2.08958 0.00003 -0.00016 0.00016 -0.00000 2.08958 A35 2.12453 -0.00002 0.00002 -0.00003 -0.00001 2.12452 A36 2.05503 0.00000 -0.00001 -0.00000 -0.00001 2.05502 A37 2.07280 -0.00001 -0.00000 -0.00000 -0.00000 2.07280 A38 2.15308 0.00000 -0.00001 0.00002 0.00001 2.15309 A39 2.12007 -0.00000 0.00006 -0.00005 0.00001 2.12007 A40 2.05799 0.00001 -0.00052 0.00045 -0.00007 2.05791 A41 2.11253 -0.00004 0.00059 -0.00061 -0.00002 2.11251 A42 2.11117 0.00002 -0.00004 0.00012 0.00008 2.11125 A43 2.22915 0.00007 0.00047 -0.00064 -0.00017 2.22898 A44 2.04371 -0.00003 -0.00035 0.00043 0.00008 2.04379 A45 2.01011 -0.00004 -0.00013 0.00021 0.00008 2.01019 A46 1.96621 -0.00002 -0.00024 0.00027 0.00003 1.96623 A47 2.19170 0.00007 0.00037 -0.00041 -0.00004 2.19166 A48 2.12408 -0.00004 -0.00011 0.00011 0.00000 2.12409 A49 1.94728 0.00001 -0.00010 0.00012 0.00002 1.94730 A50 2.10257 -0.00000 0.00025 -0.00018 0.00007 2.10264 A51 2.23329 -0.00000 -0.00016 0.00007 -0.00009 2.23321 A52 1.99941 -0.00001 0.00006 -0.00000 0.00005 1.99947 A53 2.09292 0.00001 -0.00011 0.00010 -0.00001 2.09291 A54 2.19079 0.00000 0.00006 -0.00011 -0.00005 2.19074 A55 2.12255 -0.00000 0.00022 -0.00020 0.00002 2.12257 A56 2.08040 -0.00000 -0.00008 0.00009 0.00001 2.08041 A57 2.08024 0.00000 -0.00013 0.00010 -0.00003 2.08021 A58 2.10564 -0.00002 0.00008 -0.00008 0.00000 2.10564 A59 2.10410 0.00002 -0.00015 0.00015 0.00000 2.10410 A60 2.07342 -0.00000 0.00007 -0.00007 -0.00000 2.07342 A61 2.08998 -0.00000 0.00014 -0.00010 0.00004 2.09001 A62 2.10186 -0.00001 0.00008 -0.00011 -0.00003 2.10183 A63 2.09134 0.00002 -0.00022 0.00021 -0.00001 2.09133 A64 2.09498 0.00003 -0.00028 0.00024 -0.00004 2.09494 A65 2.09243 0.00008 0.00013 0.00001 0.00013 2.09257 A66 2.09577 -0.00010 0.00015 -0.00025 -0.00009 2.09568 A67 2.09045 -0.00003 0.00020 -0.00019 0.00002 2.09046 A68 2.09090 0.00002 -0.00024 0.00022 -0.00002 2.09087 A69 2.10184 0.00001 0.00004 -0.00003 0.00001 2.10185 A70 2.10508 0.00002 -0.00000 0.00002 0.00002 2.10509 A71 2.07542 0.00001 -0.00019 0.00015 -0.00003 2.07539 A72 2.10269 -0.00002 0.00019 -0.00017 0.00002 2.10270 A73 3.14536 -0.00042 -0.00090 -0.00777 -0.00867 3.13669 A74 3.14141 -0.00000 -0.00004 -0.00003 -0.00007 3.14134 D1 -0.00307 -0.00000 -0.00132 0.00167 0.00035 -0.00272 D2 3.08643 -0.00000 -0.00094 0.00111 0.00017 3.08660 D3 -0.00258 -0.00000 0.00143 -0.00183 -0.00040 -0.00298 D4 3.12972 -0.00000 0.00050 -0.00068 -0.00019 3.12954 D5 -2.86917 0.00002 0.00188 -0.00037 0.00151 -2.86765 D6 -0.79896 0.00003 0.00149 0.00034 0.00182 -0.79714 D7 1.26567 0.00004 0.00122 0.00035 0.00156 1.26724 D8 0.00434 -0.00002 -0.00032 0.00018 -0.00014 0.00421 D9 3.13851 0.00001 -0.00009 0.00014 0.00005 3.13857 D10 -0.01335 0.00001 0.00018 -0.00005 0.00013 -0.01322 D11 3.12978 0.00001 -0.00021 0.00007 -0.00014 3.12964 D12 -0.01426 -0.00001 -0.00017 0.00018 0.00001 -0.01425 D13 -3.02637 -0.00001 -0.00031 0.00010 -0.00021 -3.02658 D14 0.00614 0.00002 0.00031 -0.00023 0.00008 0.00622 D15 -3.12817 -0.00001 0.00008 -0.00019 -0.00011 -3.12827 D16 0.01830 0.00000 -0.00002 -0.00007 -0.00009 0.01821 D17 -3.12475 0.00000 0.00035 -0.00019 0.00017 -3.12458 D18 3.01560 -0.00000 0.00010 0.00003 0.00013 3.01573 D19 -0.12745 -0.00000 0.00047 -0.00008 0.00039 -0.12706 D20 1.74056 0.00000 -0.00076 0.00106 0.00030 1.74086 D21 -0.36564 -0.00000 -0.00014 0.00022 0.00009 -0.36555 D22 -2.45854 0.00001 -0.00040 0.00048 0.00008 -2.45846 D23 -1.24330 -0.00001 -0.00087 0.00090 0.00004 -1.24327 D24 2.93368 -0.00002 -0.00025 0.00007 -0.00018 2.93350 D25 0.84078 0.00000 -0.00051 0.00033 -0.00019 0.84059 D26 0.00809 0.00000 0.00083 -0.00103 -0.00020 0.00789 D27 -3.08371 0.00000 0.00045 -0.00047 -0.00002 -3.08373 D28 -0.01031 -0.00001 0.00028 -0.00040 -0.00011 -0.01043 D29 -3.14068 -0.00000 -0.00042 0.00046 0.00005 -3.14063 D30 1.20986 0.00001 -0.00080 -0.00005 -0.00086 1.20901 D31 -0.87898 -0.00001 -0.00056 -0.00043 -0.00100 -0.87997 D32 -2.93220 -0.00002 0.00024 -0.00151 -0.00127 -2.93348 D33 -2.99577 0.00002 -0.00129 0.00070 -0.00058 -2.99636 D34 1.19857 0.00000 -0.00105 0.00033 -0.00072 1.19785 D35 -0.85465 -0.00001 -0.00024 -0.00076 -0.00100 -0.85566 D36 -0.89425 0.00002 -0.00123 0.00064 -0.00059 -0.89484 D37 -2.98309 -0.00000 -0.00099 0.00026 -0.00073 -2.98383 D38 1.24687 -0.00001 -0.00019 -0.00082 -0.00101 1.24586 D39 -0.07093 -0.00000 0.00049 -0.00176 -0.00126 -0.07219 D40 -3.11435 0.00001 0.00081 -0.00181 -0.00100 -3.11534 D41 1.94951 0.00001 0.00054 -0.00173 -0.00119 1.94833 D42 -1.09391 0.00002 0.00086 -0.00178 -0.00092 -1.09483 D43 -2.20340 0.00001 0.00011 -0.00092 -0.00081 -2.20421 D44 1.03636 0.00002 0.00043 -0.00097 -0.00054 1.03582 D45 0.08967 -0.00000 0.00026 -0.00050 -0.00024 0.08943 D46 -3.02832 -0.00001 0.00071 -0.00089 -0.00018 -3.02850 D47 -1.97880 0.00001 -0.00066 0.00068 0.00002 -1.97878 D48 1.18639 0.00001 -0.00021 0.00029 0.00008 1.18647 D49 2.21086 0.00001 0.00011 -0.00054 -0.00043 2.21043 D50 -0.90714 0.00001 0.00056 -0.00093 -0.00037 -0.90750 D51 -3.07517 0.00000 0.00040 -0.00025 0.00014 -3.07503 D52 -0.01147 0.00001 -0.00069 0.00032 -0.00037 -0.01184 D53 -0.02954 -0.00001 0.00003 -0.00014 -0.00011 -0.02965 D54 3.03417 -0.00000 -0.00106 0.00043 -0.00063 3.03354 D55 0.05050 0.00004 -0.00088 0.00102 0.00015 0.05065 D56 3.13391 0.00000 -0.00035 0.00017 -0.00018 3.13373 D57 -2.99395 0.00004 -0.00059 0.00099 0.00040 -2.99355 D58 0.08946 0.00001 -0.00006 0.00013 0.00007 0.08953 D59 3.13991 0.00001 0.00013 0.00002 0.00015 3.14005 D60 -0.06883 0.00000 0.00016 -0.00008 0.00008 -0.06875 D61 0.07332 0.00001 0.00115 -0.00052 0.00063 0.07395 D62 -3.13542 -0.00000 0.00118 -0.00062 0.00056 -3.13485 D63 -3.10281 -0.00001 -0.00028 0.00022 -0.00006 -3.10287 D64 0.10875 -0.00001 -0.00000 -0.00002 -0.00002 0.10873 D65 0.10677 0.00001 -0.00032 0.00032 0.00001 0.10678 D66 -2.96485 0.00001 -0.00004 0.00009 0.00004 -2.96480 D67 -0.04617 -0.00001 0.00029 -0.00034 -0.00006 -0.04622 D68 3.02198 -0.00001 -0.00000 -0.00010 -0.00010 3.02188 D69 3.03043 -0.00003 0.00040 -0.00073 -0.00032 3.03011 D70 -0.05116 0.00000 -0.00010 0.00012 0.00001 -0.05114 D71 0.09397 0.00001 -0.00010 0.00020 0.00010 0.09407 D72 -3.10412 0.00000 0.00031 -0.00041 -0.00010 -3.10422 D73 -3.07083 0.00001 -0.00055 0.00058 0.00003 -3.07080 D74 0.01426 0.00001 -0.00013 -0.00002 -0.00016 0.01410 D75 0.00790 0.00001 -0.00131 0.00170 0.00039 0.00828 D76 3.13754 0.00000 -0.00057 0.00079 0.00021 3.13775 D77 -3.12354 0.00001 -0.00030 0.00045 0.00015 -3.12339 D78 0.00609 -0.00000 0.00045 -0.00046 -0.00002 0.00608 D79 -3.05550 -0.00001 0.00028 -0.00074 -0.00046 -3.05596 D80 0.08576 -0.00001 0.00017 -0.00059 -0.00042 0.08534 D81 0.09864 -0.00000 -0.00050 0.00022 -0.00028 0.09836 D82 -3.04329 -0.00000 -0.00061 0.00037 -0.00024 -3.04353 D83 -3.13838 -0.00000 -0.00005 0.00005 0.00000 -3.13838 D84 0.01096 -0.00000 0.00003 -0.00004 -0.00001 0.01095 D85 0.00354 -0.00000 0.00007 -0.00010 -0.00003 0.00351 D86 -3.13030 -0.00000 0.00014 -0.00018 -0.00004 -3.13034 D87 3.13862 0.00000 0.00004 -0.00004 -0.00001 3.13861 D88 -0.00187 0.00000 -0.00000 -0.00002 -0.00003 -0.00190 D89 -0.00330 0.00000 -0.00008 0.00010 0.00003 -0.00327 D90 3.13939 0.00000 -0.00011 0.00012 0.00001 3.13940 D91 -0.00128 0.00000 -0.00001 0.00003 0.00002 -0.00127 D92 -3.14021 -0.00000 0.00003 -0.00002 0.00001 -3.14020 D93 3.13269 0.00000 -0.00008 0.00011 0.00003 3.13272 D94 -0.00623 0.00000 -0.00005 0.00007 0.00002 -0.00622 D95 -0.00126 0.00000 -0.00004 0.00004 -0.00000 -0.00126 D96 3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14156 D97 3.13769 0.00000 -0.00007 0.00009 0.00001 3.13770 D98 -0.00266 0.00000 -0.00003 0.00002 -0.00001 -0.00267 D99 0.00149 -0.00000 0.00003 -0.00003 -0.00000 0.00149 D100 -3.14094 -0.00000 0.00005 -0.00005 -0.00001 -3.14095 D101 -3.14135 0.00000 -0.00001 0.00003 0.00002 -3.14133 D102 -0.00059 -0.00000 0.00000 0.00001 0.00001 -0.00058 D103 0.00081 -0.00000 0.00003 -0.00004 -0.00001 0.00080 D104 3.14128 -0.00000 0.00006 -0.00006 0.00001 3.14129 D105 -3.13994 -0.00000 0.00001 -0.00002 -0.00001 -3.13995 D106 0.00053 -0.00000 0.00005 -0.00004 0.00001 0.00054 Item Value Threshold Converged? Maximum Force 0.000423 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.017453 0.000006 NO RMS Displacement 0.001813 0.000004 NO Predicted change in Energy=-2.452705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.330835 7.763132 2 9 0 -0.199584 7.357275 1.465052 3 9 0 3.054653 10.104271 4.837465 4 8 0 2.794637 5.894039 5.092326 5 1 0 1.846841 5.716592 5.061264 6 7 0 4.821829 6.246735 1.486763 7 7 0 4.793973 8.243866 2.541685 8 7 0 4.712616 7.231547 3.433325 9 7 0 1.924753 7.703177 8.771489 10 7 0 -0.168669 9.195500 15.907445 11 6 0 4.861631 7.600493 1.394771 12 6 0 4.717351 6.052861 2.783855 13 6 0 4.478239 7.503298 4.825493 14 6 0 2.992991 7.286536 5.184919 15 6 0 2.086910 8.057761 4.170442 16 6 0 1.292938 7.348950 3.269748 17 6 0 0.560209 8.049601 2.328687 18 6 0 0.532607 9.444252 2.310229 19 6 0 1.359787 10.111165 3.178781 20 6 0 2.142309 9.443245 4.068278 21 6 0 2.642221 7.811722 6.510613 22 6 0 2.259526 7.095536 7.630132 23 6 0 1.764228 5.491053 9.380410 24 6 0 1.654778 6.828929 9.751636 25 6 0 1.266334 7.316292 11.081073 26 6 0 1.075457 6.442601 12.154417 27 6 0 0.706144 6.922864 13.396556 28 6 0 0.522906 8.295709 13.582796 29 6 0 0.714416 9.178053 12.515908 30 6 0 1.083356 8.687859 11.277824 31 6 0 0.141222 8.795412 14.865115 32 1 0 4.949095 8.125640 0.458487 33 1 0 4.644872 5.109014 3.295668 34 1 0 1.283696 6.270464 3.233921 35 1 0 -0.181489 9.943565 1.664550 36 1 0 2.661609 8.884768 6.635883 37 1 0 1.582932 4.618781 9.985546 38 1 0 1.221067 5.378972 12.029696 39 1 0 0.560765 6.244340 14.224271 40 1 0 0.572330 10.238582 12.664236 41 1 0 1.234061 9.359317 10.445653 42 1 0 4.763946 8.532071 5.010741 43 1 0 5.075379 6.832462 5.440724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048104 0.000000 3 F 5.659069 5.432238 0.000000 4 O 2.787307 4.925803 4.225946 0.000000 5 H 2.756049 4.451117 4.556383 0.964764 0.000000 6 N 6.851905 5.142796 5.406542 4.151383 4.680669 7 N 6.505580 5.184668 3.428840 4.003099 4.628280 8 N 5.340664 5.293356 3.601804 2.867029 3.627388 9 N 2.595774 7.616854 4.745363 4.191172 4.209318 10 N 9.328434 14.558940 11.565471 11.689638 11.567399 11 C 7.254804 5.067543 4.624523 4.566876 5.106977 12 C 5.612558 5.255186 4.836921 3.008503 3.679605 13 C 4.289910 5.761589 2.965097 2.344234 3.189383 14 C 3.324743 4.902545 2.839745 1.409598 1.947736 15 C 4.512656 3.610799 2.360010 2.456103 2.516401 16 C 5.014141 2.341926 3.626730 2.773744 2.486148 17 C 6.301866 1.342559 4.091196 4.156539 3.816456 18 C 7.038177 2.367678 3.630877 5.045875 4.815689 19 C 6.680219 3.598946 2.371466 4.848154 4.805543 20 C 5.529157 4.075846 1.364176 3.751143 3.867980 21 C 2.809524 5.808620 2.867980 2.390037 2.668859 22 C 1.769950 6.642585 4.181352 2.858391 2.944635 23 C 1.690656 8.366136 6.601918 4.428522 4.325819 24 C 2.555281 8.507954 6.069316 4.886970 4.824290 25 C 3.984930 9.727201 7.067782 6.342208 6.255727 26 C 4.674684 10.803929 8.418006 7.289007 7.171815 27 C 6.049178 11.973715 9.428409 8.624415 8.499022 28 C 6.750820 12.175483 9.282320 9.111360 9.001176 29 C 6.299789 11.237083 8.080413 8.379835 8.296735 30 C 4.993772 9.985333 6.882620 6.999593 6.932313 31 C 8.173432 13.481324 10.524018 10.534040 10.416514 32 H 8.280191 5.302118 5.165205 5.576217 6.050872 33 H 5.083152 5.645758 5.464296 2.695851 3.363845 34 H 4.721482 2.551504 4.517269 2.424522 1.990752 35 H 8.017848 2.594036 4.534956 6.083226 5.789568 36 H 3.753307 6.103863 2.208161 3.368194 3.630511 37 H 2.421777 9.125543 7.665461 5.199819 5.052068 38 H 4.384528 10.841754 8.798788 7.132217 7.004614 39 H 6.735546 12.830215 10.451348 9.407727 9.267859 40 H 7.131276 11.589630 8.212084 9.008193 8.937447 41 H 4.941329 9.312073 5.943171 6.565186 6.529670 42 H 4.923800 6.211979 2.328845 3.293030 4.054500 43 H 3.967861 6.626208 3.892555 2.490743 3.436948 6 7 8 9 10 6 N 0.000000 7 N 2.258798 0.000000 8 N 2.184235 1.351454 0.000000 9 N 7.973801 6.880060 6.040746 0.000000 10 N 15.542083 14.289050 13.538380 7.584940 0.000000 11 C 1.357463 1.316783 2.077024 7.940514 15.442334 12 C 1.315655 2.205679 1.345785 6.809839 14.351933 13 C 3.583869 2.421550 1.437676 4.704373 12.135360 14 C 4.254667 3.338667 2.455243 3.765396 11.340758 15 C 4.238128 3.164755 2.849615 4.617538 12.005804 16 C 4.104507 3.686216 3.425600 5.549218 12.855249 17 C 4.703250 4.243567 4.374005 6.594822 13.646502 18 C 5.412914 4.433254 4.861058 6.835005 13.617560 19 C 5.457332 3.960597 4.427014 6.115225 12.852763 20 C 4.905275 3.286384 3.449819 5.019498 12.065151 21 C 5.695520 4.535326 3.754044 2.374468 9.905372 22 C 6.710204 5.799515 4.863059 1.335663 8.878056 23 C 8.498802 7.970288 6.862225 2.300010 7.749917 24 C 8.870022 7.989993 7.030899 1.340853 6.842484 25 C 10.287676 9.285783 8.388808 2.432565 5.374433 26 C 11.308072 10.463103 9.482025 3.708714 4.817834 27 C 12.619001 11.674058 10.743049 4.846148 3.497819 28 C 12.999733 11.838532 11.031677 5.046281 2.586869 29 C 12.128705 10.816682 10.112754 4.202481 3.504663 30 C 10.761047 9.501891 8.765189 2.821217 4.822722 31 C 14.400838 13.184052 12.410848 6.442534 1.158686 32 H 2.145655 2.092308 3.115283 8.856135 16.309703 33 H 2.144262 3.227696 2.128072 6.641788 14.104129 34 H 3.946075 4.086018 3.566642 5.755717 13.087529 35 H 6.223451 5.330437 5.868208 7.743653 14.262532 36 H 6.175694 4.660492 4.146824 2.549495 9.698912 37 H 9.239589 8.880489 7.717064 3.332308 7.686570 38 H 11.174611 10.535446 9.461530 4.063621 5.615531 39 H 13.431335 12.585745 11.604179 5.807022 3.474838 40 H 12.606704 11.147520 10.554334 4.838472 3.486474 41 H 10.140116 8.740133 8.111751 2.454115 5.641423 42 H 4.200539 2.486001 2.045052 4.784485 11.979523 43 H 4.005143 3.236615 2.078585 4.666753 11.943041 11 12 13 14 15 11 C 0.000000 12 C 2.084595 0.000000 13 C 3.453446 2.515796 0.000000 14 C 4.237405 3.203198 1.543417 0.000000 15 C 3.951268 3.586289 2.540664 1.563628 0.000000 16 C 4.039106 3.693581 3.548282 2.561631 1.394294 17 C 4.424491 4.634218 4.677974 3.828675 2.392268 18 C 4.793533 5.407212 5.065755 4.355809 2.792599 19 C 4.663590 5.281953 4.386043 3.830205 2.393442 20 C 4.235338 4.446942 3.129431 2.573313 1.390350 21 C 5.580524 4.613945 2.511119 1.468443 2.417707 22 C 6.775372 5.533035 3.599300 2.559985 3.595153 23 C 8.821228 7.249214 5.671178 4.726073 5.816861 24 C 8.984232 7.650596 5.717832 4.780704 5.731186 25 C 10.335926 9.074668 7.034457 6.143848 6.998567 26 C 11.464982 10.060950 8.149671 7.277573 8.208266 27 C 12.718888 11.378758 9.382363 8.531877 9.397643 28 C 12.955919 11.800037 9.641729 8.811589 9.544378 29 C 11.973628 10.977394 8.724314 7.906525 8.531447 30 C 10.636375 9.607115 7.386542 6.537118 7.205486 31 C 14.323417 13.206794 11.012416 10.203700 10.895222 32 H 1.077060 3.123693 4.436187 5.183589 4.687784 33 H 3.141316 1.076129 2.846178 3.322587 4.000439 34 H 4.237106 3.469855 3.775988 2.785765 2.171786 35 H 5.567389 6.355238 6.136736 5.434162 3.870579 36 H 5.827411 5.204219 2.913094 2.183909 2.663197 37 H 9.666535 7.984079 6.582507 5.670204 6.774660 38 H 11.458206 9.907760 8.186726 7.323216 8.348261 39 H 13.598995 12.173619 10.260049 9.418693 10.329428 40 H 12.343357 11.503191 9.175173 8.397283 8.899128 41 H 9.908138 9.042628 6.749496 5.921620 6.465267 42 H 3.735321 3.332818 1.083660 2.172090 2.845626 43 H 4.123748 2.791938 1.088626 2.146616 3.470723 16 17 18 19 20 16 C 0.000000 17 C 1.383257 0.000000 18 C 2.426741 1.395046 0.000000 19 C 2.764521 2.368972 1.372364 0.000000 20 C 2.396905 2.733397 2.383669 1.360023 0.000000 21 C 3.540894 4.677592 4.975827 4.246550 2.979393 22 C 4.473417 5.648295 6.066307 5.451429 4.267585 23 C 6.404224 7.597541 8.193420 7.743979 6.631856 24 C 6.512774 7.601862 7.967040 7.352722 6.274783 25 C 7.811439 8.811391 9.055069 8.382498 7.380417 26 C 8.933427 9.969599 10.305951 9.700580 8.690666 27 C 10.152740 11.126031 11.370760 10.723593 9.768914 28 C 10.385003 11.256862 11.330932 10.594328 9.719330 29 C 9.443081 10.250690 10.210769 9.405804 8.571561 30 C 8.121939 8.987108 9.016276 8.227802 7.325950 31 C 11.741859 12.565581 12.577733 11.823135 10.999806 32 H 4.676956 4.771347 4.967198 4.921934 4.758647 33 H 4.031556 5.125092 6.056080 5.985562 5.064120 34 H 1.079120 2.123254 3.389730 3.841850 3.391151 35 H 3.388602 2.139695 1.084503 2.167145 3.380571 36 H 3.944980 4.864701 4.853551 3.892344 2.678463 37 H 7.255333 8.452454 9.126820 8.749179 7.655222 38 H 8.979013 10.083579 10.557865 10.037509 8.986166 39 H 11.034393 12.031787 12.336314 11.730031 10.764686 40 H 9.855236 10.564818 10.384508 9.518939 8.774275 41 H 7.452427 8.249520 8.166051 7.306745 6.442272 42 H 4.059400 5.009749 5.101869 4.175872 2.931118 43 H 4.391669 5.617202 6.103952 5.447192 4.159651 21 22 23 24 25 21 C 0.000000 22 C 1.383004 0.000000 23 C 3.793693 2.425522 0.000000 24 C 3.527769 2.222067 1.392731 0.000000 25 C 4.798710 3.597799 2.543944 1.468268 0.000000 26 C 6.015127 4.722022 3.012468 2.501642 1.397082 27 C 7.207959 5.974484 4.393069 3.767515 2.414552 28 C 7.398751 6.315891 5.202598 4.255627 2.787573 29 C 6.453437 5.531279 4.952516 3.747514 2.414440 30 C 5.091559 4.150244 3.779330 2.472123 1.397637 31 C 8.776124 7.727986 6.605674 5.683799 4.215762 32 H 6.484478 7.728350 9.832860 9.944678 11.271961 33 H 4.653076 5.331391 6.743007 7.319720 8.769214 34 H 3.867529 4.578172 6.214316 6.552114 7.916556 35 H 6.000202 7.046843 9.118397 8.858544 9.882796 36 H 1.080508 2.086038 4.455898 3.866278 4.915956 37 H 4.836540 3.484260 1.076994 2.223653 2.928648 38 H 6.196630 4.835406 2.706714 2.734965 2.157578 39 H 8.141846 6.862433 5.047648 4.641451 3.395085 40 H 6.931174 6.169893 5.894334 4.613097 3.395266 41 H 4.456737 3.755455 4.047133 2.657353 2.139802 42 H 2.696337 3.898328 6.110655 5.919772 7.110579 43 H 2.832644 3.576555 5.318291 5.503135 6.823229 26 27 28 29 30 26 C 0.000000 27 C 1.382011 0.000000 28 C 2.404078 1.397485 0.000000 29 C 2.782754 2.421051 1.397662 0.000000 30 C 2.410324 2.783258 2.404326 1.381759 0.000000 31 C 3.708962 2.445862 1.428190 2.448212 3.710504 32 H 12.435130 13.669051 13.851627 12.822694 11.502960 33 H 9.643475 10.992342 11.531290 10.817504 9.444964 34 H 8.924587 10.199920 10.572590 9.743379 8.401686 35 H 11.129868 12.147119 12.052228 10.915155 9.777099 36 H 6.239734 7.306136 7.292506 6.200989 4.906860 37 H 2.878863 4.208628 5.252015 5.286209 4.298483 38 H 1.080770 2.125337 3.377411 3.863433 3.396029 39 H 2.142081 1.080111 2.149660 3.398350 3.863345 40 H 3.862969 3.398263 2.149640 1.080237 2.141968 41 H 3.384119 3.863008 3.388019 2.142158 1.079850 42 H 8.306800 9.453952 9.566735 8.552398 7.269618 43 H 7.824643 9.077095 9.442428 8.635857 7.310984 31 32 33 34 35 31 C 0.000000 32 H 15.202473 0.000000 33 H 12.950850 4.152371 0.000000 34 H 11.956810 4.957808 3.556723 0.000000 35 H 13.254332 5.575153 7.023332 4.254570 0.000000 36 H 8.607009 6.630919 5.417259 4.506282 5.823951 37 H 6.582778 10.695512 7.373620 6.957158 10.035212 38 H 4.569216 12.463357 9.385018 8.841060 11.412227 39 H 2.663581 14.570297 11.721913 11.014132 13.114183 40 H 2.666920 13.137767 11.431017 10.255870 11.029432 41 H 4.587367 10.726925 8.990050 7.845544 8.913636 42 H 10.887957 4.574110 3.830532 4.514875 6.135685 43 H 10.817497 5.148878 2.785117 4.422972 7.181442 36 37 38 39 40 36 H 0.000000 37 H 5.530139 0.000000 38 H 6.592343 2.210743 0.000000 39 H 8.304760 4.653392 2.449698 0.000000 40 H 6.522189 6.307049 4.943614 4.288101 0.000000 41 H 4.096027 4.775572 4.283982 4.943112 2.476511 42 H 2.680541 7.083881 8.471112 10.382175 8.891446 43 H 3.386245 6.144345 7.770644 9.893347 9.168328 41 42 43 41 H 0.000000 42 H 6.533199 0.000000 43 H 6.796325 1.780603 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3369241 0.0584570 0.0557174 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5543210726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5190703202 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000594 0.000257 -0.000517 Rot= 1.000000 -0.000023 -0.000003 -0.000025 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1283. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2048 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1691 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136306 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055585 -0.000004722 0.000084528 2 9 -0.000015186 -0.000032405 -0.000002449 3 9 0.000028387 0.000010283 -0.000047413 4 8 -0.000231353 -0.000103173 0.000050961 5 1 0.000202274 0.000014036 -0.000043504 6 7 -0.000007114 -0.000137655 -0.000075629 7 7 -0.000018533 0.000119215 0.000056134 8 7 0.000022823 0.000049421 -0.000172127 9 7 -0.000013012 0.000003383 -0.000061571 10 7 -0.000010091 0.000145324 -0.000012368 11 6 0.000011919 -0.000051755 0.000182202 12 6 -0.000009236 -0.000000762 -0.000056008 13 6 -0.000000441 -0.000010697 0.000042956 14 6 -0.000017326 0.000121298 -0.000004978 15 6 0.000001220 -0.000033456 0.000004839 16 6 0.000014729 0.000005427 -0.000027791 17 6 0.000013749 -0.000032908 -0.000029412 18 6 -0.000017208 0.000045114 -0.000018003 19 6 0.000028099 0.000048621 0.000047118 20 6 -0.000023659 0.000013164 -0.000004081 21 6 0.000012135 -0.000032772 0.000009464 22 6 0.000047649 0.000008099 -0.000008339 23 6 0.000040931 -0.000027976 -0.000028299 24 6 -0.000014721 -0.000015085 0.000049743 25 6 -0.000008335 0.000024254 0.000008888 26 6 0.000008375 -0.000057832 -0.000001763 27 6 -0.000018447 -0.000045076 0.000093874 28 6 0.000002991 0.000155205 -0.000075367 29 6 0.000002139 0.000044799 -0.000017876 30 6 0.000008114 0.000025048 -0.000014618 31 6 0.000022109 -0.000306915 0.000046061 32 1 -0.000009616 -0.000020722 0.000044446 33 1 0.000018702 0.000047545 -0.000026492 34 1 -0.000007308 0.000023338 0.000023828 35 1 0.000005430 -0.000015724 0.000017666 36 1 -0.000001561 -0.000032439 0.000002238 37 1 0.000006763 0.000019761 -0.000023364 38 1 -0.000012956 0.000046222 0.000020569 39 1 0.000006654 0.000014279 -0.000030237 40 1 0.000009215 -0.000029031 -0.000016326 41 1 -0.000008045 -0.000008872 0.000026881 42 1 -0.000001514 -0.000023036 0.000000709 43 1 -0.000013159 0.000039177 -0.000015089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306915 RMS 0.000060183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307133 RMS 0.000041216 Search for a local minimum. Step number 8 out of a maximum of 236 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 1 3 2 4 5 6 7 8 DE= -7.31D-07 DEPred=-2.45D-06 R= 2.98D-01 Trust test= 2.98D-01 RLast= 1.01D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00562 0.00817 0.01065 0.01196 0.01242 Eigenvalues --- 0.01289 0.01511 0.01629 0.01716 0.01740 Eigenvalues --- 0.01773 0.01842 0.01879 0.02023 0.02088 Eigenvalues --- 0.02122 0.02125 0.02135 0.02184 0.02192 Eigenvalues --- 0.02203 0.02226 0.02226 0.02253 0.02256 Eigenvalues --- 0.02259 0.02265 0.02288 0.02305 0.02339 Eigenvalues --- 0.02365 0.02492 0.02509 0.02554 0.02598 Eigenvalues --- 0.03670 0.05278 0.05555 0.06850 0.07017 Eigenvalues --- 0.07870 0.08005 0.09291 0.12549 0.12953 Eigenvalues --- 0.15396 0.15973 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16009 0.16026 0.16106 Eigenvalues --- 0.16289 0.16982 0.19763 0.21648 0.22066 Eigenvalues --- 0.22485 0.22989 0.23429 0.23594 0.23645 Eigenvalues --- 0.23735 0.24005 0.24535 0.24939 0.24970 Eigenvalues --- 0.24986 0.25026 0.25302 0.25868 0.26055 Eigenvalues --- 0.27535 0.28153 0.29724 0.32148 0.33791 Eigenvalues --- 0.34906 0.35121 0.35460 0.35629 0.35807 Eigenvalues --- 0.35861 0.35884 0.35944 0.36001 0.36058 Eigenvalues --- 0.36286 0.36331 0.36540 0.36924 0.36929 Eigenvalues --- 0.40146 0.41307 0.42109 0.42209 0.42937 Eigenvalues --- 0.44132 0.44503 0.45001 0.46115 0.46171 Eigenvalues --- 0.46996 0.47256 0.47359 0.47419 0.48730 Eigenvalues --- 0.49172 0.50500 0.52066 0.52508 0.52758 Eigenvalues --- 0.54226 0.54488 0.56011 0.56833 0.57014 Eigenvalues --- 0.60576 0.64957 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.11666525D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59589 0.37837 0.11349 -0.07772 -0.01002 Iteration 1 RMS(Cart)= 0.00160492 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34472 0.00002 -0.00001 -0.00000 -0.00001 3.34471 R2 3.19488 -0.00004 0.00003 -0.00015 -0.00012 3.19476 R3 2.53707 0.00003 0.00002 0.00004 0.00006 2.53713 R4 2.57792 -0.00000 -0.00001 0.00002 0.00001 2.57793 R5 1.82314 -0.00020 0.00009 -0.00035 -0.00026 1.82288 R6 2.66375 0.00009 -0.00010 0.00019 0.00009 2.66384 R7 2.56523 0.00004 -0.00003 0.00008 0.00005 2.56529 R8 2.48623 -0.00008 0.00007 -0.00013 -0.00006 2.48616 R9 2.55388 -0.00010 0.00005 -0.00017 -0.00012 2.55376 R10 2.48836 -0.00002 0.00001 -0.00003 -0.00001 2.48835 R11 2.54316 0.00004 -0.00002 0.00004 0.00003 2.54319 R12 2.71681 0.00004 0.00002 0.00004 0.00006 2.71688 R13 2.52404 -0.00000 0.00002 -0.00001 0.00001 2.52404 R14 2.53384 0.00005 0.00000 0.00004 0.00004 2.53389 R15 2.18960 0.00004 -0.00001 0.00003 0.00002 2.18962 R16 2.03535 -0.00005 0.00005 -0.00014 -0.00009 2.03526 R17 2.03359 -0.00006 0.00003 -0.00012 -0.00009 2.03349 R18 2.91663 0.00001 -0.00002 0.00006 0.00005 2.91668 R19 2.04782 -0.00002 0.00004 -0.00010 -0.00006 2.04776 R20 2.05721 -0.00004 0.00005 -0.00013 -0.00009 2.05712 R21 2.95483 0.00002 -0.00010 0.00020 0.00010 2.95493 R22 2.77496 0.00002 0.00001 -0.00004 -0.00003 2.77493 R23 2.63483 -0.00001 0.00001 -0.00003 -0.00002 2.63481 R24 2.62738 0.00005 -0.00011 0.00016 0.00005 2.62743 R25 2.61398 -0.00001 0.00000 -0.00002 -0.00001 2.61396 R26 2.03924 -0.00002 0.00002 -0.00007 -0.00005 2.03919 R27 2.63625 0.00006 -0.00004 0.00011 0.00007 2.63632 R28 2.59339 0.00004 0.00001 0.00007 0.00008 2.59347 R29 2.04941 -0.00002 0.00002 -0.00006 -0.00004 2.04937 R30 2.57007 -0.00001 0.00002 -0.00002 0.00000 2.57007 R31 2.61350 0.00003 0.00006 -0.00004 0.00002 2.61352 R32 2.04186 -0.00003 0.00003 -0.00007 -0.00004 2.04183 R33 2.63188 0.00001 -0.00001 0.00004 0.00003 2.63191 R34 2.03522 -0.00003 0.00003 -0.00009 -0.00006 2.03517 R35 2.77463 0.00003 -0.00003 0.00007 0.00005 2.77467 R36 2.64010 0.00004 -0.00001 0.00006 0.00005 2.64015 R37 2.64115 0.00001 -0.00004 0.00007 0.00003 2.64118 R38 2.61162 -0.00000 0.00003 -0.00004 -0.00001 2.61162 R39 2.04236 -0.00005 0.00004 -0.00013 -0.00009 2.04227 R40 2.64086 0.00000 -0.00003 0.00004 0.00002 2.64088 R41 2.04111 -0.00003 0.00002 -0.00009 -0.00006 2.04105 R42 2.64120 0.00002 -0.00001 0.00004 0.00002 2.64122 R43 2.69889 -0.00003 0.00004 -0.00008 -0.00004 2.69884 R44 2.61115 -0.00002 0.00004 -0.00008 -0.00003 2.61111 R45 2.04135 -0.00003 0.00002 -0.00008 -0.00006 2.04129 R46 2.04062 -0.00003 0.00003 -0.00008 -0.00005 2.04057 A1 1.55277 0.00003 0.00005 0.00000 0.00005 1.55282 A2 1.89869 0.00005 -0.00008 0.00033 0.00025 1.89895 A3 1.78861 -0.00013 0.00014 -0.00048 -0.00034 1.78827 A4 1.78417 -0.00013 0.00020 -0.00057 -0.00037 1.78380 A5 1.91499 0.00007 -0.00012 0.00031 0.00019 1.91519 A6 2.10262 -0.00008 0.00004 -0.00018 -0.00014 2.10248 A7 2.25679 0.00001 0.00007 -0.00011 -0.00004 2.25675 A8 1.95896 0.00003 0.00006 -0.00001 0.00005 1.95901 A9 2.01167 0.00016 -0.00021 0.00064 0.00044 2.01210 A10 2.15021 -0.00007 0.00008 -0.00028 -0.00019 2.15002 A11 2.12128 -0.00008 0.00013 -0.00036 -0.00024 2.12104 A12 1.92517 0.00004 -0.00001 0.00010 0.00008 1.92525 A13 2.21867 -0.00002 -0.00001 -0.00003 -0.00003 2.21863 A14 2.13935 -0.00002 0.00002 -0.00007 -0.00005 2.13930 A15 1.93461 0.00004 0.00006 0.00005 0.00011 1.93472 A16 1.87759 -0.00002 -0.00018 0.00009 -0.00009 1.87750 A17 1.91915 0.00000 0.00016 -0.00011 0.00005 1.91921 A18 1.92542 -0.00002 -0.00018 0.00014 -0.00004 1.92538 A19 1.88567 0.00000 0.00009 -0.00003 0.00005 1.88573 A20 1.92174 -0.00000 0.00005 -0.00014 -0.00009 1.92164 A21 1.83263 0.00003 0.00013 -0.00009 0.00004 1.83268 A22 1.94237 -0.00000 -0.00007 0.00023 0.00016 1.94254 A23 1.95951 -0.00001 0.00031 -0.00027 0.00004 1.95955 A24 1.91482 -0.00004 -0.00024 0.00019 -0.00005 1.91477 A25 1.97130 -0.00003 -0.00008 -0.00010 -0.00018 1.97112 A26 1.84513 0.00005 -0.00007 0.00005 -0.00002 1.84511 A27 2.09249 -0.00002 0.00005 -0.00003 0.00002 2.09252 A28 2.11307 0.00003 -0.00013 0.00015 0.00002 2.11309 A29 2.07351 -0.00001 0.00008 -0.00012 -0.00004 2.07347 A30 2.07558 0.00003 -0.00004 0.00007 0.00003 2.07562 A31 2.13458 -0.00003 -0.00001 -0.00003 -0.00004 2.13454 A32 2.07043 0.00000 0.00005 -0.00001 0.00003 2.07046 A33 2.06714 -0.00002 0.00003 -0.00009 -0.00007 2.06707 A34 2.08958 0.00004 -0.00003 0.00011 0.00008 2.08966 A35 2.12452 -0.00002 0.00000 -0.00004 -0.00003 2.12449 A36 2.05502 0.00001 -0.00001 0.00006 0.00005 2.05507 A37 2.07280 -0.00001 0.00001 -0.00006 -0.00005 2.07275 A38 2.15309 0.00000 -0.00000 -0.00000 -0.00000 2.15309 A39 2.12007 -0.00002 0.00003 -0.00015 -0.00012 2.11996 A40 2.05791 0.00002 -0.00006 0.00005 -0.00001 2.05790 A41 2.11251 -0.00003 0.00013 -0.00023 -0.00010 2.11241 A42 2.11125 0.00002 -0.00006 0.00015 0.00009 2.11134 A43 2.22898 0.00013 0.00021 0.00008 0.00028 2.22927 A44 2.04379 -0.00006 -0.00012 -0.00003 -0.00015 2.04364 A45 2.01019 -0.00007 -0.00009 -0.00004 -0.00013 2.01006 A46 1.96623 -0.00004 -0.00007 0.00000 -0.00006 1.96617 A47 2.19166 0.00011 0.00012 0.00006 0.00018 2.19184 A48 2.12409 -0.00006 -0.00005 -0.00007 -0.00012 2.12397 A49 1.94730 0.00001 -0.00003 0.00005 0.00002 1.94732 A50 2.10264 -0.00001 0.00002 -0.00008 -0.00006 2.10258 A51 2.23321 0.00000 0.00001 0.00002 0.00003 2.23324 A52 1.99947 -0.00003 -0.00001 -0.00005 -0.00006 1.99940 A53 2.09291 0.00001 -0.00003 0.00007 0.00005 2.09296 A54 2.19074 0.00002 0.00004 -0.00002 0.00002 2.19076 A55 2.12257 0.00000 0.00004 -0.00006 -0.00003 2.12254 A56 2.08041 -0.00001 -0.00002 0.00002 -0.00001 2.08040 A57 2.08021 0.00001 -0.00001 0.00005 0.00003 2.08024 A58 2.10564 0.00000 0.00001 -0.00003 -0.00001 2.10563 A59 2.10410 0.00002 -0.00003 0.00010 0.00007 2.10417 A60 2.07342 -0.00002 0.00002 -0.00007 -0.00005 2.07336 A61 2.09001 -0.00003 0.00001 -0.00007 -0.00006 2.08996 A62 2.10183 0.00000 0.00003 -0.00005 -0.00002 2.10181 A63 2.09133 0.00002 -0.00004 0.00012 0.00008 2.09141 A64 2.09494 0.00003 -0.00004 0.00014 0.00010 2.09504 A65 2.09257 -0.00008 -0.00002 -0.00007 -0.00010 2.09247 A66 2.09568 0.00005 0.00006 -0.00006 -0.00000 2.09567 A67 2.09046 -0.00001 0.00003 -0.00009 -0.00006 2.09040 A68 2.09087 0.00002 -0.00004 0.00012 0.00009 2.09096 A69 2.10185 -0.00001 0.00001 -0.00003 -0.00002 2.10183 A70 2.10509 -0.00000 -0.00001 0.00001 0.00001 2.10510 A71 2.07539 0.00001 -0.00002 0.00008 0.00006 2.07545 A72 2.10270 -0.00001 0.00003 -0.00009 -0.00007 2.10264 A73 3.13669 0.00031 0.00296 0.00061 0.00357 3.14026 A74 3.14134 -0.00000 -0.00000 -0.00006 -0.00006 3.14128 D1 -0.00272 -0.00002 -0.00049 0.00013 -0.00036 -0.00308 D2 3.08660 -0.00001 -0.00033 0.00001 -0.00033 3.08628 D3 -0.00298 0.00002 0.00054 -0.00024 0.00030 -0.00268 D4 3.12954 0.00000 0.00020 -0.00012 0.00008 3.12961 D5 -2.86765 0.00003 -0.00023 0.00084 0.00062 -2.86704 D6 -0.79714 0.00000 -0.00047 0.00114 0.00067 -0.79647 D7 1.26724 0.00005 -0.00040 0.00118 0.00078 1.26802 D8 0.00421 -0.00001 -0.00001 -0.00016 -0.00017 0.00404 D9 3.13857 0.00000 -0.00005 0.00017 0.00012 3.13868 D10 -0.01322 0.00000 -0.00002 0.00011 0.00009 -0.01313 D11 3.12964 0.00001 0.00006 0.00023 0.00028 3.12993 D12 -0.01425 -0.00001 -0.00004 -0.00006 -0.00011 -0.01436 D13 -3.02658 -0.00001 0.00000 -0.00021 -0.00021 -3.02679 D14 0.00622 0.00001 0.00004 0.00014 0.00017 0.00639 D15 -3.12827 -0.00000 0.00007 -0.00018 -0.00011 -3.12838 D16 0.01821 0.00000 0.00004 -0.00002 0.00002 0.01823 D17 -3.12458 -0.00001 -0.00003 -0.00014 -0.00017 -3.12475 D18 3.01573 0.00000 -0.00002 0.00014 0.00012 3.01585 D19 -0.12706 -0.00001 -0.00009 0.00003 -0.00006 -0.12713 D20 1.74086 -0.00002 -0.00039 0.00028 -0.00011 1.74076 D21 -0.36555 -0.00000 -0.00009 0.00002 -0.00007 -0.36562 D22 -2.45846 0.00001 -0.00014 0.00020 0.00006 -2.45840 D23 -1.24327 -0.00002 -0.00031 0.00006 -0.00025 -1.24352 D24 2.93350 -0.00001 -0.00002 -0.00019 -0.00021 2.93329 D25 0.84059 0.00001 -0.00006 -0.00002 -0.00008 0.84051 D26 0.00789 0.00002 0.00030 0.00001 0.00031 0.00821 D27 -3.08373 0.00001 0.00014 0.00013 0.00027 -3.08346 D28 -0.01043 -0.00000 0.00012 -0.00020 -0.00008 -0.01050 D29 -3.14063 -0.00000 -0.00011 0.00006 -0.00004 -3.14068 D30 1.20901 0.00002 0.00116 0.00018 0.00134 1.21035 D31 -0.87997 0.00003 0.00129 -0.00015 0.00115 -0.87883 D32 -2.93348 0.00002 0.00159 -0.00028 0.00131 -2.93216 D33 -2.99636 0.00001 0.00087 0.00041 0.00128 -2.99508 D34 1.19785 0.00001 0.00100 0.00009 0.00108 1.19893 D35 -0.85566 -0.00000 0.00129 -0.00004 0.00125 -0.85440 D36 -0.89484 -0.00000 0.00087 0.00030 0.00117 -0.89367 D37 -2.98383 -0.00000 0.00100 -0.00002 0.00098 -2.98285 D38 1.24586 -0.00001 0.00130 -0.00015 0.00115 1.24700 D39 -0.07219 0.00002 0.00070 0.00019 0.00089 -0.07130 D40 -3.11534 0.00003 0.00066 0.00026 0.00092 -3.11442 D41 1.94833 0.00004 0.00067 0.00034 0.00101 1.94934 D42 -1.09483 0.00004 0.00063 0.00041 0.00104 -1.09379 D43 -2.20421 0.00001 0.00040 0.00036 0.00076 -2.20345 D44 1.03582 0.00002 0.00036 0.00043 0.00079 1.03661 D45 0.08943 0.00001 0.00021 0.00006 0.00028 0.08971 D46 -3.02850 0.00000 0.00027 -0.00020 0.00007 -3.02843 D47 -1.97878 -0.00001 -0.00012 0.00044 0.00032 -1.97846 D48 1.18647 -0.00001 -0.00006 0.00017 0.00011 1.18658 D49 2.21043 0.00003 0.00027 0.00022 0.00049 2.21092 D50 -0.90750 0.00002 0.00032 -0.00004 0.00028 -0.90722 D51 -3.07503 -0.00000 0.00001 -0.00011 -0.00010 -3.07513 D52 -0.01184 0.00001 0.00003 0.00027 0.00030 -0.01154 D53 -0.02965 -0.00001 0.00004 -0.00016 -0.00012 -0.02977 D54 3.03354 0.00001 0.00005 0.00022 0.00027 3.03381 D55 0.05065 0.00004 -0.00026 0.00081 0.00055 0.05120 D56 3.13373 0.00000 0.00001 0.00016 0.00017 3.13390 D57 -2.99355 0.00005 -0.00029 0.00087 0.00058 -2.99298 D58 0.08953 0.00001 -0.00003 0.00022 0.00019 0.08972 D59 3.14005 0.00001 -0.00006 0.00030 0.00025 3.14030 D60 -0.06875 -0.00000 0.00000 -0.00008 -0.00007 -0.06882 D61 0.07395 -0.00000 -0.00006 -0.00006 -0.00013 0.07382 D62 -3.13485 -0.00001 -0.00001 -0.00044 -0.00045 -3.13530 D63 -3.10287 -0.00000 -0.00000 -0.00012 -0.00012 -3.10299 D64 0.10873 -0.00000 0.00002 -0.00012 -0.00010 0.10863 D65 0.10678 0.00001 -0.00006 0.00027 0.00021 0.10698 D66 -2.96480 0.00001 -0.00004 0.00027 0.00023 -2.96458 D67 -0.04622 -0.00001 0.00007 -0.00022 -0.00014 -0.04637 D68 3.02188 -0.00001 0.00005 -0.00021 -0.00017 3.02171 D69 3.03011 -0.00004 0.00024 -0.00069 -0.00045 3.02966 D70 -0.05114 -0.00000 -0.00003 -0.00003 -0.00006 -0.05120 D71 0.09407 -0.00000 -0.00005 0.00008 0.00003 0.09410 D72 -3.10422 0.00000 0.00012 -0.00005 0.00007 -3.10415 D73 -3.07080 0.00001 -0.00011 0.00034 0.00024 -3.07056 D74 0.01410 0.00001 0.00007 0.00021 0.00028 0.01437 D75 0.00828 -0.00001 -0.00051 0.00031 -0.00020 0.00808 D76 3.13775 -0.00001 -0.00026 0.00002 -0.00024 3.13751 D77 -3.12339 0.00000 -0.00013 0.00018 0.00005 -3.12334 D78 0.00608 0.00000 0.00011 -0.00010 0.00001 0.00609 D79 -3.05596 -0.00000 0.00027 -0.00043 -0.00015 -3.05611 D80 0.08534 -0.00000 0.00024 -0.00038 -0.00015 0.08519 D81 0.09836 -0.00000 0.00002 -0.00013 -0.00011 0.09824 D82 -3.04353 -0.00000 -0.00002 -0.00008 -0.00011 -3.04364 D83 -3.13838 -0.00000 -0.00001 0.00001 -0.00000 -3.13838 D84 0.01095 -0.00000 0.00001 -0.00005 -0.00004 0.01091 D85 0.00351 0.00000 0.00003 -0.00004 -0.00001 0.00350 D86 -3.13034 -0.00000 0.00005 -0.00010 -0.00005 -3.13039 D87 3.13861 0.00000 0.00001 0.00000 0.00001 3.13862 D88 -0.00190 0.00000 0.00001 0.00002 0.00004 -0.00186 D89 -0.00327 0.00000 -0.00003 0.00004 0.00002 -0.00326 D90 3.13940 0.00000 -0.00003 0.00007 0.00004 3.13944 D91 -0.00127 -0.00000 -0.00001 0.00001 -0.00001 -0.00127 D92 -3.14020 -0.00000 0.00000 -0.00002 -0.00002 -3.14022 D93 3.13272 0.00000 -0.00003 0.00007 0.00003 3.13276 D94 -0.00622 0.00000 -0.00002 0.00004 0.00002 -0.00619 D95 -0.00126 0.00000 -0.00001 0.00002 0.00001 -0.00125 D96 3.14156 0.00000 0.00001 -0.00000 0.00001 3.14157 D97 3.13770 0.00000 -0.00002 0.00004 0.00002 3.13772 D98 -0.00267 0.00000 -0.00000 0.00002 0.00002 -0.00265 D99 0.00149 0.00000 0.00001 -0.00001 -0.00000 0.00149 D100 -3.14095 -0.00000 0.00001 -0.00002 -0.00001 -3.14096 D101 -3.14133 -0.00000 -0.00001 0.00001 0.00000 -3.14133 D102 -0.00058 -0.00000 -0.00001 -0.00000 -0.00001 -0.00059 D103 0.00080 -0.00000 0.00001 -0.00002 -0.00001 0.00078 D104 3.14129 -0.00000 0.00001 -0.00004 -0.00004 3.14125 D105 -3.13995 -0.00000 0.00001 -0.00001 -0.00000 -3.13995 D106 0.00054 -0.00000 0.00000 -0.00003 -0.00003 0.00052 Item Value Threshold Converged? Maximum Force 0.000307 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.009255 0.000006 NO RMS Displacement 0.001605 0.000004 NO Predicted change in Energy=-1.053250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229876 5.329547 7.763909 2 9 0 -0.201009 7.357417 1.465879 3 9 0 3.056827 10.102773 4.836107 4 8 0 2.794203 5.892654 5.091980 5 1 0 1.846594 5.715103 5.060063 6 7 0 4.822132 6.249909 1.485410 7 7 0 4.794277 8.245829 2.543324 8 7 0 4.712582 7.232159 3.433299 9 7 0 1.924305 7.702175 8.771387 10 7 0 -0.168612 9.200398 15.905600 11 6 0 4.862245 7.603836 1.395663 12 6 0 4.717308 6.054363 2.782188 13 6 0 4.478017 7.501943 4.825853 14 6 0 2.992639 7.285168 5.184839 15 6 0 2.086901 8.056865 4.170336 16 6 0 1.292192 7.348478 3.269975 17 6 0 0.559708 8.049456 2.328978 18 6 0 0.533033 9.444159 2.310350 19 6 0 1.361038 10.110709 3.178458 20 6 0 2.143343 9.442306 4.067786 21 6 0 2.641777 7.810194 6.510558 22 6 0 2.259166 7.094191 7.630236 23 6 0 1.764508 5.490266 9.381225 24 6 0 1.654722 6.828263 9.751975 25 6 0 1.266300 7.316038 11.081293 26 6 0 1.075677 6.442652 12.154961 27 6 0 0.706389 6.923275 13.396966 28 6 0 0.522947 8.296173 13.582673 29 6 0 0.714187 9.178235 12.515487 30 6 0 1.083089 8.687657 11.277564 31 6 0 0.141305 8.796190 14.864856 32 1 0 4.949941 8.130308 0.460200 33 1 0 4.644732 5.109880 3.292708 34 1 0 1.281930 6.270015 3.234603 35 1 0 -0.181025 9.943810 1.664927 36 1 0 2.661216 8.883223 6.635798 37 1 0 1.583539 4.618170 9.986660 38 1 0 1.221409 5.379041 12.030642 39 1 0 0.561201 6.245012 14.224884 40 1 0 0.571938 10.238767 12.663411 41 1 0 1.233549 9.358870 10.445188 42 1 0 4.763998 8.530342 5.012567 43 1 0 5.074907 6.830181 5.440235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048875 0.000000 3 F 5.660350 5.432210 0.000000 4 O 2.788326 4.925996 4.226055 0.000000 5 H 2.757960 4.450621 4.557024 0.964627 0.000000 6 N 6.854663 5.143821 5.402595 4.153008 4.681665 7 N 6.506563 5.186815 3.424007 4.004169 4.628972 8 N 5.342091 5.294319 3.598585 2.868043 3.627906 9 N 2.595718 7.616185 4.746779 4.191555 4.210514 10 N 9.328631 14.556894 11.565094 11.689902 11.568665 11 C 7.256467 5.069733 4.619618 4.568117 5.107767 12 C 5.615178 5.255517 4.833778 3.009920 3.680327 13 C 4.290177 5.762257 2.963815 2.344326 3.189364 14 C 3.325336 4.902579 2.839829 1.409644 1.947843 15 C 4.513587 3.610796 2.360030 2.456321 2.516587 16 C 5.015054 2.341899 3.626685 2.774015 2.485898 17 C 6.302843 1.342590 4.091138 4.156794 3.816294 18 C 7.039219 2.367792 3.630806 5.046141 4.815830 19 C 6.681373 3.599102 2.371405 4.848455 4.805991 20 C 5.530244 4.075864 1.364180 3.751349 3.868425 21 C 2.809655 5.808203 2.869141 2.390095 2.669392 22 C 1.769942 6.642368 4.182701 2.858794 2.945826 23 C 1.690595 8.366733 6.603288 4.429426 4.327786 24 C 2.555261 8.507828 6.070756 4.887672 4.825970 25 C 3.984929 9.726813 7.069245 6.342900 6.257391 26 C 4.674667 10.803851 8.419446 7.289824 7.173647 27 C 6.049158 11.973416 9.429850 8.625192 8.500806 28 C 6.750740 12.174649 9.283683 9.111936 9.002714 29 C 6.299778 11.235960 8.081807 8.380332 8.298131 30 C 4.993776 9.984369 6.884081 7.000100 6.933710 31 C 8.173322 13.480351 10.525362 10.534586 10.418017 32 H 8.281737 5.304812 5.159753 5.577426 6.051670 33 H 5.086396 5.645346 5.461914 2.697141 3.364434 34 H 4.722043 2.551458 4.517200 2.424710 1.989742 35 H 8.018818 2.594118 4.534901 6.083464 5.789658 36 H 3.753305 6.103154 2.209683 3.368169 3.630914 37 H 2.421658 9.126434 7.666788 5.200760 5.054089 38 H 4.384572 10.842116 8.800213 7.133198 7.006624 39 H 6.735485 12.830067 10.452732 9.408528 9.269681 40 H 7.131222 11.588113 8.213395 9.008537 8.938635 41 H 4.941394 9.310842 5.944706 6.565603 6.530884 42 H 4.923083 6.213376 2.327683 3.292992 4.054512 43 H 3.968068 6.626370 3.891976 2.490351 3.436558 6 7 8 9 10 6 N 0.000000 7 N 2.259127 0.000000 8 N 2.184283 1.351390 0.000000 9 N 7.974456 6.879031 6.040744 0.000000 10 N 15.542033 14.286073 13.537293 7.584323 0.000000 11 C 1.357491 1.316776 2.076657 7.939929 15.440103 12 C 1.315622 2.205789 1.345799 6.810776 14.352480 13 C 3.583932 2.421430 1.437710 4.704124 12.134113 14 C 4.254948 3.338618 2.455383 3.765443 11.340032 15 C 4.237382 3.164295 2.849134 4.617566 12.004641 16 C 4.105119 3.687528 3.426262 5.548892 12.853893 17 C 4.703002 4.244536 4.374227 6.594495 13.644771 18 C 5.411111 4.432660 4.860307 6.834848 13.615525 19 C 5.454480 3.958321 4.425363 6.115486 12.851017 20 C 4.902649 3.283747 3.447943 5.019950 12.063892 21 C 5.695660 4.534531 3.753914 2.374402 9.904432 22 C 6.711222 5.799115 4.863390 1.335666 8.877604 23 C 8.501178 7.970541 6.863174 2.299995 7.750451 24 C 8.871476 7.989427 7.031309 1.340876 6.842417 25 C 10.288904 9.284829 8.389022 2.432639 5.374358 26 C 11.309836 10.462456 9.482499 3.708792 4.818787 27 C 12.620536 11.673111 10.743353 4.846233 3.499166 28 C 13.000537 11.836977 11.031544 5.046297 2.586863 29 C 12.129011 10.814830 10.112393 4.202549 3.503240 30 C 10.761475 9.500267 8.764941 2.821301 4.821656 31 C 14.401503 13.182307 12.410611 6.442540 1.158697 32 H 2.145528 2.092124 3.114856 8.855145 16.306595 33 H 2.144170 3.227711 2.128013 6.643542 14.106228 34 H 3.948811 4.088800 3.568553 5.754972 13.086075 35 H 6.221632 5.329949 5.867502 7.743327 14.260069 36 H 6.174982 4.658816 4.146096 2.549246 9.697306 37 H 9.242419 8.880990 7.718185 3.332280 7.687698 38 H 11.177010 10.535325 9.462380 4.063712 5.616958 39 H 13.433159 12.584953 11.604599 5.807065 3.477317 40 H 12.606461 11.145228 10.553653 4.838496 3.484022 41 H 10.140079 8.738255 8.111298 2.454260 5.639792 42 H 4.200547 2.485765 2.044996 4.783142 11.976551 43 H 4.005154 3.236496 2.078619 4.667252 11.943043 11 12 13 14 15 11 C 0.000000 12 C 2.084304 0.000000 13 C 3.453146 2.515814 0.000000 14 C 4.237314 3.203451 1.543441 0.000000 15 C 3.950516 3.585528 2.540684 1.563680 0.000000 16 C 4.040239 3.693791 3.548773 2.561686 1.394283 17 C 4.425096 4.633727 4.678387 3.828738 2.392274 18 C 4.792235 5.405692 5.065852 4.355869 2.792604 19 C 4.660602 5.279727 4.385787 3.830322 2.393527 20 C 4.232332 4.444797 3.128958 2.573394 1.390377 21 C 5.579893 4.614272 2.510981 1.468429 2.417720 22 C 6.775371 5.534192 3.599184 2.560160 3.595459 23 C 8.822264 7.251519 5.671101 4.726482 5.817623 24 C 8.984301 7.652208 5.717650 4.780953 5.731574 25 C 10.335621 9.076146 7.034217 6.144051 6.998824 26 C 11.465118 10.062858 8.149468 7.277855 8.208684 27 C 12.718709 11.380509 9.382111 8.532111 9.397954 28 C 12.955001 11.801223 9.641332 8.811647 9.544386 29 C 11.972284 10.978191 8.723923 7.906544 8.531316 30 C 10.635255 9.607976 7.386205 6.537175 7.205430 31 C 14.322295 13.207888 11.011981 10.203726 10.895169 32 H 1.077012 3.123347 4.435818 5.183387 4.686950 33 H 3.141004 1.076079 2.846102 3.322868 3.999681 34 H 4.240216 3.471744 3.776863 2.785764 2.171729 35 H 5.566197 6.353718 6.136842 5.434179 3.870545 36 H 5.825836 5.203871 2.912834 2.183781 2.662932 37 H 9.667954 7.986712 6.582406 5.670619 6.775516 38 H 11.458978 9.910161 8.186648 7.323633 8.348906 39 H 13.599055 12.175585 10.259781 9.418929 10.329787 40 H 12.341464 11.503561 9.174692 8.397177 8.898772 41 H 9.906638 9.043115 6.749198 5.921648 6.465075 42 H 3.734978 3.332754 1.083629 2.172060 2.846116 43 H 4.123388 2.791951 1.088581 2.146643 3.470674 16 17 18 19 20 16 C 0.000000 17 C 1.383249 0.000000 18 C 2.426743 1.395083 0.000000 19 C 2.764604 2.369074 1.372404 0.000000 20 C 2.396888 2.733383 2.383627 1.360025 0.000000 21 C 3.540612 4.677378 4.975780 4.246829 2.979826 22 C 4.473430 5.648365 6.066553 5.452004 4.268268 23 C 6.404952 7.598367 8.194332 7.745037 6.632856 24 C 6.512939 7.602056 7.967363 7.353355 6.275506 25 C 7.811428 8.811367 9.055165 8.382957 7.381023 26 C 8.933665 9.969853 10.306302 9.701221 8.691389 27 C 10.152827 11.126102 11.370926 10.724095 9.769542 28 C 10.384681 11.256459 11.330633 10.594463 9.719691 29 C 9.442541 10.250023 10.210208 9.405745 8.571807 30 C 8.121490 8.986569 9.015863 8.227871 7.326291 31 C 11.741451 12.565067 12.577319 11.823182 11.000107 32 H 4.678164 4.772108 4.965715 4.918448 4.755313 33 H 4.031298 5.124187 6.054508 5.983643 5.062372 34 H 1.079091 2.123245 3.389731 3.841918 3.391113 35 H 3.388553 2.139679 1.084482 2.167161 3.380520 36 H 3.944418 4.864176 4.853176 3.892350 2.678704 37 H 7.256260 8.453522 9.127949 8.750377 7.656287 38 H 8.979587 10.084208 10.558557 10.038394 8.987056 39 H 11.034582 12.031982 12.336590 11.730596 10.765338 40 H 9.854399 10.563794 10.383583 9.518583 8.774306 41 H 7.451765 8.248727 8.165390 7.306633 6.442511 42 H 4.060402 5.010884 5.102754 4.176320 2.931232 43 H 4.391764 5.617257 6.103907 5.447047 4.159433 21 22 23 24 25 21 C 0.000000 22 C 1.383015 0.000000 23 C 3.793731 2.425536 0.000000 24 C 3.527783 2.222127 1.392747 0.000000 25 C 4.798724 3.597887 2.543990 1.468292 0.000000 26 C 6.015158 4.722106 3.012496 2.501665 1.397106 27 C 7.207980 5.974571 4.393097 3.767535 2.414561 28 C 7.398678 6.315911 5.202572 4.255576 2.787498 29 C 6.453396 5.531354 4.952564 3.747529 2.414440 30 C 5.091542 4.150336 3.779384 2.472151 1.397650 31 C 8.776039 7.727992 6.605614 5.683725 4.215663 32 H 6.483588 7.728080 9.833691 9.944389 11.271196 33 H 4.653824 5.333157 6.746142 7.322236 8.771716 34 H 3.866938 4.577755 6.214648 6.551851 7.916119 35 H 6.000055 7.046969 9.119232 8.858721 9.882706 36 H 1.080489 2.085950 4.455739 3.866064 4.915718 37 H 4.836545 3.484234 1.076964 2.223658 2.928712 38 H 6.196716 4.835520 2.706795 2.735019 2.157600 39 H 8.141832 6.862476 5.047635 4.641431 3.395059 40 H 6.931076 6.169923 5.894339 4.613071 3.395229 41 H 4.456773 3.755611 4.047225 2.657424 2.139828 42 H 2.695627 3.897294 6.109351 5.918332 7.108998 43 H 2.833043 3.576898 5.318413 5.503523 6.823714 26 27 28 29 30 26 C 0.000000 27 C 1.382009 0.000000 28 C 2.404042 1.397494 0.000000 29 C 2.782817 2.421139 1.397674 0.000000 30 C 2.410379 2.783309 2.404277 1.381741 0.000000 31 C 3.708872 2.445779 1.428167 2.448201 3.710445 32 H 12.434851 13.668378 13.850093 12.820674 11.501241 33 H 9.646448 10.995225 11.533645 10.819443 9.446889 34 H 8.924411 10.199588 10.571846 9.742426 8.400818 35 H 11.130059 12.147093 12.051678 10.914309 9.776436 36 H 6.239510 7.305897 7.292181 6.200701 4.906600 37 H 2.878921 4.208692 5.252035 5.286297 4.298559 38 H 1.080722 2.125263 3.377323 3.863447 3.396056 39 H 2.142039 1.080078 2.149688 3.398418 3.863363 40 H 3.863000 3.398333 2.149677 1.080206 2.141913 41 H 3.384165 3.863031 3.387933 2.142079 1.079822 42 H 8.305176 9.452248 9.564939 8.550703 7.268014 43 H 7.825060 9.077564 9.442922 8.636459 7.311582 31 32 33 34 35 31 C 0.000000 32 H 15.200674 0.000000 33 H 12.953160 4.152016 0.000000 34 H 11.955976 4.961079 3.557769 0.000000 35 H 13.253643 5.573775 7.021714 4.254513 0.000000 36 H 8.606679 6.628963 5.417445 4.505487 5.823464 37 H 6.582757 10.696784 7.377104 6.957717 10.036302 38 H 4.569059 12.463810 9.388455 8.841256 11.412799 39 H 2.663529 14.569897 11.725026 11.013916 13.114287 40 H 2.666989 13.135100 11.432551 10.254633 11.028173 41 H 4.587273 10.724781 8.991555 7.844482 8.912696 42 H 10.886118 4.573691 3.830366 4.516085 6.136598 43 H 10.817999 5.148465 2.785024 4.423265 7.181396 36 37 38 39 40 36 H 0.000000 37 H 5.529949 0.000000 38 H 6.592168 2.210866 0.000000 39 H 8.304484 4.653422 2.449587 0.000000 40 H 6.521864 6.307095 4.943596 4.288169 0.000000 41 H 4.095843 4.775665 4.284022 4.943102 2.476381 42 H 2.679756 7.082513 8.469593 10.380415 8.889741 43 H 3.386777 6.144315 7.771018 9.893736 9.168940 41 42 43 41 H 0.000000 42 H 6.531761 0.000000 43 H 6.797048 1.780481 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3368339 0.0584558 0.0557198 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5253653756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.4901153240 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000233 -0.000343 0.000438 Rot= 1.000000 0.000016 0.000001 0.000010 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2138 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1174 788. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136416 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017841 0.000001254 0.000017493 2 9 0.000002932 -0.000007598 0.000000756 3 9 -0.000008965 -0.000008191 -0.000017144 4 8 -0.000086149 -0.000062633 0.000041812 5 1 0.000077344 0.000010242 -0.000023098 6 7 0.000010788 -0.000012596 -0.000021175 7 7 0.000003364 -0.000018178 -0.000011575 8 7 0.000005197 -0.000003527 -0.000001130 9 7 0.000001615 0.000002496 -0.000025876 10 7 -0.000001173 0.000008802 0.000014793 11 6 -0.000008946 0.000030366 -0.000017585 12 6 -0.000011904 0.000001961 0.000018710 13 6 -0.000009462 -0.000014371 0.000018899 14 6 -0.000000746 0.000094541 -0.000022659 15 6 0.000008680 -0.000051079 0.000025381 16 6 0.000005375 0.000022691 -0.000002660 17 6 -0.000008034 -0.000026977 -0.000016670 18 6 0.000000055 0.000032191 -0.000003508 19 6 0.000004830 -0.000002021 0.000021635 20 6 0.000012771 0.000035193 -0.000003557 21 6 -0.000000319 -0.000026798 -0.000008363 22 6 0.000010967 0.000005154 0.000001168 23 6 0.000016878 -0.000000642 -0.000018775 24 6 -0.000012906 -0.000009527 0.000028576 25 6 -0.000001194 0.000008126 0.000001695 26 6 0.000005629 -0.000021516 -0.000012745 27 6 -0.000005758 -0.000005076 0.000029409 28 6 0.000002671 -0.000001147 -0.000002838 29 6 -0.000002361 0.000024358 0.000003786 30 6 0.000007328 -0.000003498 -0.000005147 31 6 0.000005949 -0.000015271 -0.000020414 32 1 -0.000001192 -0.000004872 0.000003877 33 1 0.000002190 0.000014996 0.000004189 34 1 -0.000008110 0.000004868 0.000003936 35 1 -0.000002155 -0.000006967 0.000007809 36 1 0.000000674 -0.000003282 0.000001829 37 1 0.000002572 0.000003820 -0.000006941 38 1 -0.000004525 0.000013972 0.000005202 39 1 0.000002678 0.000005037 -0.000009942 40 1 0.000004040 -0.000010352 -0.000003575 41 1 -0.000001844 -0.000001966 0.000007306 42 1 0.000007187 -0.000013350 -0.000004338 43 1 -0.000008131 0.000011365 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094541 RMS 0.000019726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077853 RMS 0.000009667 Search for a local minimum. Step number 9 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 DE= -1.10D-06 DEPred=-1.05D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-03 DXNew= 4.2426D-01 1.8143D-02 Trust test= 1.05D+00 RLast= 6.05D-03 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00571 0.00901 0.01023 0.01197 0.01239 Eigenvalues --- 0.01276 0.01516 0.01630 0.01716 0.01744 Eigenvalues --- 0.01766 0.01842 0.01880 0.02021 0.02090 Eigenvalues --- 0.02122 0.02125 0.02150 0.02184 0.02192 Eigenvalues --- 0.02197 0.02226 0.02226 0.02254 0.02256 Eigenvalues --- 0.02259 0.02265 0.02275 0.02304 0.02341 Eigenvalues --- 0.02366 0.02491 0.02511 0.02552 0.02611 Eigenvalues --- 0.03627 0.05273 0.05532 0.06869 0.07006 Eigenvalues --- 0.07918 0.08129 0.09288 0.12607 0.13154 Eigenvalues --- 0.15657 0.15964 0.15988 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16038 0.16081 Eigenvalues --- 0.16288 0.16953 0.20098 0.21961 0.22081 Eigenvalues --- 0.22729 0.22978 0.23342 0.23551 0.23641 Eigenvalues --- 0.23727 0.24015 0.24829 0.24933 0.24974 Eigenvalues --- 0.24989 0.25110 0.25364 0.25868 0.26022 Eigenvalues --- 0.27629 0.28156 0.29825 0.33785 0.34748 Eigenvalues --- 0.34909 0.35388 0.35481 0.35655 0.35791 Eigenvalues --- 0.35859 0.35885 0.35954 0.35987 0.36045 Eigenvalues --- 0.36323 0.36356 0.36564 0.37224 0.38478 Eigenvalues --- 0.40144 0.41279 0.41827 0.42174 0.42920 Eigenvalues --- 0.44294 0.44762 0.45021 0.46089 0.46246 Eigenvalues --- 0.46953 0.47133 0.47278 0.47360 0.48958 Eigenvalues --- 0.49219 0.50917 0.52305 0.52548 0.53047 Eigenvalues --- 0.54232 0.54241 0.54676 0.56385 0.56972 Eigenvalues --- 0.60811 0.67019 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.77067690D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61083 -0.33176 -0.20423 -0.04715 -0.01184 RFO-DIIS coefs: -0.01585 Iteration 1 RMS(Cart)= 0.00065163 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34471 -0.00000 0.00011 -0.00010 0.00000 3.34471 R2 3.19476 -0.00002 0.00003 -0.00009 -0.00006 3.19470 R3 2.53713 0.00000 -0.00006 0.00005 -0.00001 2.53711 R4 2.57793 -0.00002 0.00002 -0.00004 -0.00001 2.57791 R5 1.82288 -0.00008 -0.00003 -0.00014 -0.00017 1.82271 R6 2.66384 0.00005 0.00019 0.00001 0.00020 2.66404 R7 2.56529 0.00001 0.00001 0.00002 0.00003 2.56532 R8 2.48616 0.00003 -0.00011 0.00014 0.00003 2.48619 R9 2.55376 0.00001 -0.00005 0.00006 0.00001 2.55377 R10 2.48835 -0.00000 -0.00002 0.00002 -0.00000 2.48834 R11 2.54319 -0.00002 0.00006 -0.00009 -0.00002 2.54317 R12 2.71688 0.00002 -0.00003 0.00008 0.00005 2.71693 R13 2.52404 -0.00000 -0.00001 0.00001 0.00000 2.52404 R14 2.53389 0.00002 -0.00001 0.00004 0.00004 2.53393 R15 2.18962 0.00002 0.00000 0.00001 0.00002 2.18964 R16 2.03526 -0.00001 -0.00004 0.00002 -0.00002 2.03523 R17 2.03349 -0.00001 -0.00003 -0.00001 -0.00004 2.03345 R18 2.91668 -0.00000 -0.00003 0.00001 -0.00002 2.91666 R19 2.04776 -0.00001 -0.00001 -0.00004 -0.00004 2.04772 R20 2.05712 -0.00001 -0.00002 -0.00001 -0.00003 2.05708 R21 2.95493 -0.00002 -0.00012 -0.00006 -0.00018 2.95475 R22 2.77493 -0.00001 0.00010 -0.00012 -0.00002 2.77491 R23 2.63481 -0.00000 0.00001 -0.00002 -0.00000 2.63481 R24 2.62743 0.00002 0.00004 0.00003 0.00007 2.62750 R25 2.61396 -0.00000 0.00001 -0.00001 -0.00000 2.61396 R26 2.03919 -0.00000 0.00000 -0.00001 -0.00001 2.03918 R27 2.63632 0.00002 0.00006 0.00001 0.00007 2.63639 R28 2.59347 0.00001 -0.00002 0.00005 0.00003 2.59350 R29 2.04937 -0.00001 -0.00001 -0.00001 -0.00002 2.04935 R30 2.57007 -0.00001 -0.00004 0.00001 -0.00003 2.57005 R31 2.61352 -0.00000 -0.00001 -0.00001 -0.00002 2.61350 R32 2.04183 -0.00000 -0.00002 0.00001 -0.00001 2.04182 R33 2.63191 0.00000 -0.00002 0.00003 0.00001 2.63192 R34 2.03517 -0.00001 -0.00002 -0.00001 -0.00003 2.03514 R35 2.77467 0.00000 0.00003 -0.00001 0.00002 2.77469 R36 2.64015 0.00001 0.00001 0.00000 0.00002 2.64016 R37 2.64118 -0.00000 0.00004 -0.00003 0.00000 2.64118 R38 2.61162 0.00001 -0.00003 0.00005 0.00002 2.61164 R39 2.04227 -0.00002 -0.00002 -0.00003 -0.00005 2.04222 R40 2.64088 -0.00000 0.00002 -0.00002 0.00000 2.64088 R41 2.04105 -0.00001 -0.00001 -0.00003 -0.00004 2.04102 R42 2.64122 0.00000 0.00001 0.00000 0.00001 2.64124 R43 2.69884 -0.00001 -0.00004 0.00000 -0.00003 2.69881 R44 2.61111 0.00000 -0.00004 0.00003 -0.00001 2.61111 R45 2.04129 -0.00001 -0.00001 -0.00003 -0.00004 2.04126 R46 2.04057 -0.00001 -0.00002 -0.00001 -0.00002 2.04054 A1 1.55282 0.00001 -0.00001 0.00002 0.00000 1.55282 A2 1.89895 0.00001 -0.00003 0.00008 0.00005 1.89900 A3 1.78827 -0.00001 -0.00016 0.00013 -0.00004 1.78823 A4 1.78380 0.00002 -0.00021 0.00026 0.00005 1.78385 A5 1.91519 -0.00001 0.00009 -0.00014 -0.00005 1.91514 A6 2.10248 0.00002 -0.00012 0.00017 0.00005 2.10254 A7 2.25675 -0.00001 0.00005 -0.00004 0.00001 2.25676 A8 1.95901 0.00000 0.00003 0.00000 0.00004 1.95905 A9 2.01210 -0.00001 0.00024 -0.00026 -0.00002 2.01209 A10 2.15002 0.00000 -0.00010 0.00010 -0.00000 2.15001 A11 2.12104 0.00001 -0.00014 0.00016 0.00002 2.12106 A12 1.92525 0.00001 0.00004 0.00002 0.00006 1.92531 A13 2.21863 0.00001 -0.00004 0.00009 0.00006 2.21869 A14 2.13930 -0.00002 -0.00000 -0.00011 -0.00011 2.13919 A15 1.93472 0.00001 0.00000 0.00004 0.00004 1.93476 A16 1.87750 -0.00001 0.00005 -0.00013 -0.00009 1.87742 A17 1.91921 0.00001 -0.00001 0.00011 0.00010 1.91930 A18 1.92538 0.00001 0.00000 0.00005 0.00006 1.92543 A19 1.88573 -0.00000 0.00000 -0.00002 -0.00001 1.88572 A20 1.92164 -0.00000 -0.00004 -0.00005 -0.00009 1.92155 A21 1.83268 -0.00000 0.00000 -0.00003 -0.00003 1.83265 A22 1.94254 0.00001 0.00007 0.00004 0.00011 1.94265 A23 1.95955 -0.00001 -0.00011 -0.00017 -0.00027 1.95928 A24 1.91477 -0.00000 0.00007 0.00008 0.00016 1.91493 A25 1.97112 0.00001 0.00002 0.00005 0.00007 1.97119 A26 1.84511 0.00000 -0.00006 0.00004 -0.00002 1.84509 A27 2.09252 0.00001 0.00014 -0.00001 0.00013 2.09264 A28 2.11309 0.00000 -0.00010 0.00008 -0.00002 2.11307 A29 2.07347 -0.00001 -0.00005 -0.00004 -0.00009 2.07338 A30 2.07562 0.00002 0.00002 0.00006 0.00008 2.07570 A31 2.13454 -0.00001 0.00006 -0.00003 0.00003 2.13457 A32 2.07046 -0.00001 -0.00009 -0.00001 -0.00010 2.07036 A33 2.06707 -0.00001 -0.00001 -0.00002 -0.00003 2.06704 A34 2.08966 0.00002 0.00002 0.00006 0.00008 2.08974 A35 2.12449 -0.00001 -0.00002 -0.00004 -0.00006 2.12443 A36 2.05507 -0.00000 0.00001 0.00001 0.00002 2.05509 A37 2.07275 -0.00001 -0.00002 -0.00005 -0.00007 2.07268 A38 2.15309 0.00001 0.00001 0.00003 0.00003 2.15312 A39 2.11996 0.00000 -0.00002 -0.00002 -0.00004 2.11992 A40 2.05790 0.00000 -0.00008 0.00005 -0.00002 2.05788 A41 2.11241 -0.00000 0.00001 -0.00003 -0.00002 2.11239 A42 2.11134 0.00000 0.00005 0.00001 0.00006 2.11140 A43 2.22927 0.00001 0.00008 -0.00008 0.00001 2.22927 A44 2.04364 -0.00000 -0.00005 0.00005 -0.00000 2.04364 A45 2.01006 -0.00000 -0.00003 0.00003 -0.00000 2.01006 A46 1.96617 -0.00000 -0.00003 0.00001 -0.00002 1.96615 A47 2.19184 0.00000 0.00009 -0.00007 0.00001 2.19185 A48 2.12397 0.00000 -0.00005 0.00007 0.00002 2.12399 A49 1.94732 0.00001 0.00001 0.00004 0.00005 1.94737 A50 2.10258 -0.00001 0.00003 -0.00007 -0.00004 2.10254 A51 2.23324 -0.00000 -0.00004 0.00003 -0.00001 2.23322 A52 1.99940 -0.00001 0.00000 -0.00007 -0.00007 1.99934 A53 2.09296 0.00001 0.00001 0.00003 0.00004 2.09300 A54 2.19076 0.00001 -0.00001 0.00004 0.00003 2.19079 A55 2.12254 -0.00000 0.00002 -0.00000 0.00001 2.12256 A56 2.08040 -0.00000 -0.00000 -0.00001 -0.00001 2.08039 A57 2.08024 0.00000 -0.00001 0.00001 -0.00000 2.08024 A58 2.10563 -0.00000 0.00001 -0.00001 -0.00000 2.10563 A59 2.10417 0.00000 0.00002 0.00002 0.00004 2.10421 A60 2.07336 -0.00000 -0.00002 -0.00001 -0.00003 2.07333 A61 2.08996 -0.00001 -0.00000 -0.00002 -0.00002 2.08994 A62 2.10181 0.00000 -0.00001 0.00000 -0.00001 2.10181 A63 2.09141 0.00001 0.00001 0.00002 0.00003 2.09144 A64 2.09504 0.00001 -0.00000 0.00003 0.00003 2.09507 A65 2.09247 -0.00001 -0.00001 -0.00001 -0.00002 2.09244 A66 2.09567 -0.00000 0.00001 -0.00002 -0.00001 2.09567 A67 2.09040 -0.00001 0.00000 -0.00003 -0.00002 2.09038 A68 2.09096 0.00001 0.00000 0.00003 0.00003 2.09099 A69 2.10183 -0.00000 -0.00001 0.00000 -0.00000 2.10182 A70 2.10510 0.00000 0.00000 0.00001 0.00002 2.10512 A71 2.07545 0.00000 -0.00001 0.00002 0.00001 2.07546 A72 2.10264 -0.00000 0.00000 -0.00003 -0.00003 2.10261 A73 3.14026 0.00001 0.00026 -0.00016 0.00010 3.14037 A74 3.14128 0.00000 -0.00004 0.00024 0.00020 3.14148 D1 -0.00308 -0.00001 -0.00013 -0.00022 -0.00035 -0.00343 D2 3.08628 -0.00000 -0.00015 0.00004 -0.00011 3.08617 D3 -0.00268 0.00001 0.00009 0.00023 0.00033 -0.00235 D4 3.12961 0.00000 -0.00000 0.00012 0.00012 3.12973 D5 -2.86704 0.00001 0.00112 0.00039 0.00151 -2.86553 D6 -0.79647 0.00002 0.00124 0.00049 0.00173 -0.79473 D7 1.26802 0.00001 0.00115 0.00045 0.00160 1.26962 D8 0.00404 0.00001 -0.00013 0.00045 0.00031 0.00435 D9 3.13868 0.00000 0.00006 -0.00002 0.00004 3.13872 D10 -0.01313 -0.00000 0.00009 -0.00034 -0.00024 -0.01337 D11 3.12993 0.00000 0.00003 -0.00003 -0.00000 3.12992 D12 -0.01436 0.00000 -0.00005 0.00013 0.00008 -0.01428 D13 -3.02679 0.00000 -0.00019 0.00020 0.00001 -3.02678 D14 0.00639 -0.00000 0.00011 -0.00036 -0.00025 0.00615 D15 -3.12838 0.00000 -0.00008 0.00010 0.00002 -3.12836 D16 0.01823 0.00000 -0.00003 0.00014 0.00011 0.01834 D17 -3.12475 -0.00000 0.00003 -0.00014 -0.00011 -3.12487 D18 3.01585 0.00000 0.00011 0.00007 0.00019 3.01604 D19 -0.12713 -0.00000 0.00017 -0.00021 -0.00004 -0.12717 D20 1.74076 -0.00000 0.00001 -0.00028 -0.00027 1.74049 D21 -0.36562 -0.00001 -0.00002 -0.00029 -0.00031 -0.36593 D22 -2.45840 -0.00000 0.00001 -0.00021 -0.00020 -2.45860 D23 -1.24352 -0.00000 -0.00016 -0.00018 -0.00034 -1.24386 D24 2.93329 -0.00001 -0.00019 -0.00019 -0.00038 2.93291 D25 0.84051 0.00000 -0.00016 -0.00011 -0.00027 0.84024 D26 0.00821 0.00000 0.00013 0.00014 0.00027 0.00847 D27 -3.08346 0.00000 0.00014 -0.00011 0.00004 -3.08343 D28 -0.01050 0.00000 -0.00006 0.00005 -0.00001 -0.01051 D29 -3.14068 -0.00000 -0.00004 -0.00005 -0.00009 -3.14077 D30 1.21035 0.00001 0.00001 0.00015 0.00016 1.21051 D31 -0.87883 0.00000 -0.00011 0.00008 -0.00003 -0.87886 D32 -2.93216 -0.00000 -0.00010 -0.00005 -0.00015 -2.93232 D33 -2.99508 0.00001 0.00008 0.00004 0.00012 -2.99496 D34 1.19893 -0.00000 -0.00005 -0.00003 -0.00008 1.19886 D35 -0.85440 -0.00001 -0.00004 -0.00016 -0.00020 -0.85460 D36 -0.89367 0.00000 0.00003 0.00000 0.00003 -0.89364 D37 -2.98285 -0.00000 -0.00010 -0.00007 -0.00016 -2.98301 D38 1.24700 -0.00001 -0.00009 -0.00020 -0.00029 1.24671 D39 -0.07130 -0.00000 -0.00008 0.00015 0.00007 -0.07122 D40 -3.11442 -0.00000 0.00008 -0.00021 -0.00013 -3.11456 D41 1.94934 0.00000 0.00001 0.00019 0.00020 1.94953 D42 -1.09379 0.00000 0.00017 -0.00018 -0.00001 -1.09380 D43 -2.20345 0.00001 0.00005 0.00031 0.00036 -2.20309 D44 1.03661 0.00001 0.00020 -0.00005 0.00015 1.03676 D45 0.08971 -0.00000 0.00002 -0.00038 -0.00035 0.08936 D46 -3.02843 -0.00000 0.00000 -0.00035 -0.00035 -3.02878 D47 -1.97846 0.00000 0.00008 -0.00025 -0.00017 -1.97863 D48 1.18658 0.00000 0.00006 -0.00023 -0.00017 1.18641 D49 2.21092 -0.00000 0.00001 -0.00040 -0.00039 2.21053 D50 -0.90722 -0.00000 -0.00001 -0.00038 -0.00039 -0.90761 D51 -3.07513 -0.00000 0.00005 -0.00031 -0.00026 -3.07538 D52 -0.01154 0.00000 -0.00011 -0.00001 -0.00011 -0.01166 D53 -0.02977 -0.00000 -0.00010 0.00005 -0.00005 -0.02982 D54 3.03381 0.00000 -0.00026 0.00035 0.00009 3.03390 D55 0.05120 0.00001 0.00023 0.00009 0.00032 0.05152 D56 3.13390 0.00001 -0.00002 0.00056 0.00054 3.13444 D57 -2.99298 0.00000 0.00037 -0.00027 0.00010 -2.99287 D58 0.08972 0.00001 0.00012 0.00020 0.00032 0.09004 D59 3.14030 0.00000 0.00018 -0.00012 0.00006 3.14036 D60 -0.06882 -0.00000 0.00001 -0.00022 -0.00021 -0.06903 D61 0.07382 -0.00000 0.00033 -0.00041 -0.00008 0.07374 D62 -3.13530 -0.00001 0.00016 -0.00051 -0.00035 -3.13565 D63 -3.10299 -0.00000 -0.00010 0.00003 -0.00007 -3.10306 D64 0.10863 0.00000 -0.00004 0.00019 0.00015 0.10878 D65 0.10698 0.00000 0.00007 0.00014 0.00021 0.10720 D66 -2.96458 0.00001 0.00013 0.00029 0.00043 -2.96415 D67 -0.04637 0.00000 -0.00006 0.00011 0.00005 -0.04631 D68 3.02171 -0.00000 -0.00012 -0.00005 -0.00018 3.02154 D69 3.02966 -0.00000 -0.00030 0.00020 -0.00010 3.02955 D70 -0.05120 -0.00001 -0.00004 -0.00029 -0.00033 -0.05152 D71 0.09410 -0.00001 0.00003 -0.00032 -0.00029 0.09381 D72 -3.10415 -0.00000 0.00001 -0.00004 -0.00004 -3.10418 D73 -3.07056 -0.00000 0.00005 -0.00035 -0.00030 -3.07086 D74 0.01437 -0.00000 0.00003 -0.00007 -0.00004 0.01434 D75 0.00808 -0.00000 -0.00004 -0.00022 -0.00026 0.00782 D76 3.13751 -0.00000 -0.00006 -0.00011 -0.00017 3.13734 D77 -3.12334 -0.00000 0.00006 -0.00009 -0.00003 -3.12337 D78 0.00609 0.00000 0.00004 0.00002 0.00006 0.00615 D79 -3.05611 -0.00000 -0.00025 -0.00020 -0.00044 -3.05655 D80 0.08519 -0.00000 -0.00024 -0.00021 -0.00045 0.08474 D81 0.09824 -0.00000 -0.00023 -0.00030 -0.00053 0.09771 D82 -3.04364 -0.00000 -0.00022 -0.00032 -0.00054 -3.04418 D83 -3.13838 -0.00000 -0.00000 -0.00000 -0.00001 -3.13839 D84 0.01091 -0.00000 -0.00002 -0.00004 -0.00006 0.01085 D85 0.00350 0.00000 -0.00001 0.00001 -0.00000 0.00350 D86 -3.13039 -0.00000 -0.00003 -0.00003 -0.00006 -3.13045 D87 3.13862 0.00000 0.00001 0.00000 0.00001 3.13863 D88 -0.00186 0.00000 0.00000 0.00003 0.00003 -0.00183 D89 -0.00326 0.00000 0.00001 -0.00001 0.00000 -0.00326 D90 3.13944 0.00000 0.00001 0.00002 0.00003 3.13947 D91 -0.00127 -0.00000 0.00000 -0.00001 -0.00000 -0.00127 D92 -3.14022 -0.00000 -0.00000 -0.00002 -0.00002 -3.14024 D93 3.13276 0.00000 0.00002 0.00004 0.00006 3.13281 D94 -0.00619 0.00000 0.00001 0.00002 0.00004 -0.00615 D95 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D96 3.14157 0.00000 -0.00001 0.00001 -0.00000 3.14157 D97 3.13772 0.00000 0.00001 0.00001 0.00002 3.13774 D98 -0.00265 0.00000 0.00000 0.00002 0.00002 -0.00263 D99 0.00149 0.00000 0.00000 -0.00000 0.00000 0.00149 D100 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D101 -3.14133 -0.00000 0.00001 -0.00001 0.00000 -3.14133 D102 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D103 0.00078 -0.00000 -0.00001 0.00001 -0.00000 0.00078 D104 3.14125 -0.00000 -0.00001 -0.00002 -0.00003 3.14122 D105 -3.13995 -0.00000 -0.00000 0.00000 -0.00000 -3.13995 D106 0.00052 -0.00000 -0.00000 -0.00003 -0.00003 0.00049 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002805 0.000006 NO RMS Displacement 0.000652 0.000004 NO Predicted change in Energy=-8.592718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229267 5.329711 7.763520 2 9 0 -0.201807 7.356996 1.466764 3 9 0 3.057012 10.102896 4.835564 4 8 0 2.794654 5.892744 5.092310 5 1 0 1.847198 5.715122 5.059036 6 7 0 4.823082 6.249619 1.485538 7 7 0 4.794321 8.245747 2.543039 8 7 0 4.712945 7.232254 3.433251 9 7 0 1.924282 7.702293 8.771242 10 7 0 -0.168283 9.200393 15.905602 11 6 0 4.862476 7.603565 1.395496 12 6 0 4.718126 6.054349 2.782361 13 6 0 4.478292 7.502214 4.825783 14 6 0 2.992934 7.285411 5.184780 15 6 0 2.087021 8.056823 4.170363 16 6 0 1.292067 7.348380 3.270265 17 6 0 0.559151 8.049210 2.329498 18 6 0 0.532122 9.443946 2.311042 19 6 0 1.360361 10.110632 3.178848 20 6 0 2.143264 9.442301 4.067680 21 6 0 2.641981 7.810385 6.510484 22 6 0 2.259171 7.094365 7.630069 23 6 0 1.764202 5.490384 9.380896 24 6 0 1.654523 6.828357 9.751786 25 6 0 1.266155 7.316069 11.081156 26 6 0 1.074855 6.442568 12.154621 27 6 0 0.705637 6.923154 13.396676 28 6 0 0.522959 8.296126 13.582607 29 6 0 0.714877 9.178310 12.515633 30 6 0 1.083697 8.687754 11.277680 31 6 0 0.141398 8.796091 14.864816 32 1 0 4.950019 8.129868 0.459938 33 1 0 4.645963 5.110006 3.293154 34 1 0 1.281780 6.269921 3.234942 35 1 0 -0.182509 9.943424 1.666139 36 1 0 2.661519 8.883401 6.635792 37 1 0 1.583124 4.618259 9.986232 38 1 0 1.219932 5.378915 12.030135 39 1 0 0.559911 6.244811 14.224408 40 1 0 0.573220 10.238878 12.663728 41 1 0 1.234646 9.359049 10.445476 42 1 0 4.764253 8.530631 5.012289 43 1 0 5.075200 6.830675 5.440359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047634 0.000000 3 F 5.660511 5.432189 0.000000 4 O 2.787837 4.926195 4.226125 0.000000 5 H 2.758397 4.449561 4.556989 0.964535 0.000000 6 N 6.854719 5.145498 5.402723 4.153394 4.680967 7 N 6.506627 5.187441 3.423874 4.004257 4.628157 8 N 5.342242 5.295037 3.598497 2.868205 3.627308 9 N 2.595701 7.615437 4.747160 4.191248 4.211326 10 N 9.328661 14.556074 11.565586 11.689604 11.569671 11 C 7.256441 5.070783 4.619569 4.568285 5.106823 12 C 5.615288 5.256751 4.833805 3.010270 3.679748 13 C 4.290476 5.762589 2.963727 2.344370 3.189163 14 C 3.325334 4.902565 2.839768 1.409747 1.947903 15 C 4.513109 3.610809 2.360039 2.456414 2.516112 16 C 5.014251 2.341870 3.626644 2.774255 2.485035 17 C 6.301869 1.342583 4.091124 4.157036 3.815417 18 C 7.038235 2.367872 3.630770 5.046339 4.815082 19 C 6.680675 3.599182 2.371370 4.848620 4.805478 20 C 5.529921 4.075858 1.364172 3.751471 3.868114 21 C 2.809657 5.807909 2.869358 2.389953 2.669927 22 C 1.769945 6.641665 4.182949 2.858471 2.946564 23 C 1.690563 8.365579 6.603535 4.428961 4.328495 24 C 2.555283 8.506880 6.071147 4.887330 4.826834 25 C 3.984960 9.725899 7.069724 6.342590 6.258321 26 C 4.674707 10.802608 8.419950 7.289462 7.174471 27 C 6.049210 11.972237 9.430395 8.624861 8.501691 28 C 6.750768 12.173780 9.284213 9.111641 9.003692 29 C 6.299814 11.235435 8.082322 8.380104 8.299197 30 C 4.993806 9.983863 6.884582 6.999876 6.934768 31 C 8.173334 13.479488 10.525894 10.534281 10.418995 32 H 8.281647 5.305879 5.159691 5.577562 6.050636 33 H 5.086538 5.646729 5.461935 2.697589 3.364162 34 H 4.721202 2.551317 4.517204 2.425050 1.988673 35 H 8.017548 2.594173 4.534885 6.083598 5.788782 36 H 3.753308 6.103065 2.210069 3.368099 3.631428 37 H 2.421593 9.125130 7.667005 5.200249 5.054712 38 H 4.384653 10.840616 8.800723 7.132825 7.007334 39 H 6.735520 12.828665 10.453264 9.408148 9.270477 40 H 7.131230 11.587835 8.213883 9.008331 8.939728 41 H 4.941429 9.310686 5.945203 6.565462 6.532011 42 H 4.923547 6.213688 2.327642 3.293050 4.054440 43 H 3.968540 6.626710 3.891823 2.490330 3.436548 6 7 8 9 10 6 N 0.000000 7 N 2.259129 0.000000 8 N 2.184328 1.351395 0.000000 9 N 7.974634 6.879170 6.040838 0.000000 10 N 15.542170 14.286248 13.537337 7.584341 0.000000 11 C 1.357509 1.316775 2.076699 7.940048 15.440258 12 C 1.315636 2.205744 1.345788 6.810872 14.352492 13 C 3.584008 2.421495 1.437736 4.704215 12.134120 14 C 4.255197 3.338569 2.455426 3.765437 11.340038 15 C 4.237960 3.164388 2.849337 4.617386 12.004582 16 C 4.106165 3.687805 3.426726 5.548485 12.853572 17 C 4.704455 4.245102 4.374893 6.593936 13.644229 18 C 5.412718 4.433491 4.861091 6.834152 13.614770 19 C 5.455746 3.959057 4.426014 6.114979 12.850508 20 C 4.903274 3.283957 3.448197 5.019868 12.063920 21 C 5.695900 4.534615 3.753996 2.374405 9.904441 22 C 6.711370 5.799184 4.863465 1.335666 8.877632 23 C 8.501168 7.970567 6.863211 2.299967 7.750513 24 C 8.871616 7.989579 7.031427 1.340896 6.842414 25 C 10.289069 9.285026 8.389150 2.432695 5.374343 26 C 11.309986 10.462715 9.482700 3.708867 4.818802 27 C 12.620705 11.673390 10.743551 4.846318 3.499180 28 C 13.000705 11.837193 11.031647 5.046343 2.586855 29 C 12.129204 10.814998 10.112435 4.202589 3.503191 30 C 10.761671 9.500425 8.764986 2.821338 4.821609 31 C 14.401659 13.182518 12.410693 6.442571 1.158705 32 H 2.145532 2.092123 3.114885 8.855262 16.306795 33 H 2.144193 3.227623 2.127921 6.643564 14.106100 34 H 3.949891 4.089078 3.569075 5.754573 13.085717 35 H 6.223565 5.331032 5.868441 7.742333 14.258843 36 H 6.175296 4.658978 4.146191 2.549250 9.697301 37 H 9.242319 8.880968 7.718180 3.332245 7.687803 38 H 11.177180 10.535653 9.462686 4.063814 5.616946 39 H 13.433297 12.585244 11.604818 5.807133 3.477376 40 H 12.606643 11.145341 10.553616 4.838500 3.483966 41 H 10.140312 8.738378 8.111296 2.454282 5.639713 42 H 4.200530 2.485812 2.044939 4.783441 11.976760 43 H 4.005222 3.236632 2.078696 4.667203 11.942822 11 12 13 14 15 11 C 0.000000 12 C 2.084299 0.000000 13 C 3.453221 2.515831 0.000000 14 C 4.237344 3.203657 1.543429 0.000000 15 C 3.950757 3.585968 2.540737 1.563585 0.000000 16 C 4.040755 3.694651 3.548990 2.561695 1.394281 17 C 4.426010 4.634828 4.678708 3.828750 2.392327 18 C 4.793453 5.406860 5.066211 4.355828 2.792650 19 C 4.661603 5.280646 4.386084 3.830266 2.393589 20 C 4.232686 4.445242 3.129059 2.573330 1.390416 21 C 5.580007 4.614427 2.511021 1.468420 2.417618 22 C 6.775424 5.534289 3.599285 2.560145 3.595209 23 C 8.822213 7.251509 5.671226 4.726446 5.817257 24 C 8.984403 7.652296 5.717803 4.780982 5.731358 25 C 10.335772 9.076235 7.034356 6.144099 6.998685 26 C 11.465285 10.062971 8.149730 7.277918 8.208452 27 C 12.718907 11.380622 9.382347 8.532185 9.397780 28 C 12.955182 11.801284 9.641417 8.811686 9.544312 29 C 11.972462 10.978238 8.723897 7.906580 8.531356 30 C 10.635422 9.608035 7.386187 6.537215 7.205462 31 C 14.322475 13.207926 11.012037 10.203750 10.895104 32 H 1.076999 3.123332 4.435885 5.183380 4.687147 33 H 3.140990 1.076057 2.846001 3.323122 4.000176 34 H 4.240701 3.472719 3.777169 2.785881 2.171738 35 H 5.567770 6.355084 6.137257 5.434088 3.870551 36 H 5.826053 5.204046 2.912812 2.183768 2.663009 37 H 9.667831 7.986636 6.582509 5.670556 6.775099 38 H 11.459178 9.910343 8.187063 7.323739 8.348596 39 H 13.599238 12.175692 10.260065 9.418987 10.329534 40 H 12.341623 11.503562 9.174547 8.397181 8.898888 41 H 9.906817 9.043175 6.749076 5.921695 6.465244 42 H 3.735009 3.332668 1.083605 2.172073 2.846209 43 H 4.123533 2.791977 1.088562 2.146611 3.470669 16 17 18 19 20 16 C 0.000000 17 C 1.383247 0.000000 18 C 2.426730 1.395120 0.000000 19 C 2.764608 2.369133 1.372420 0.000000 20 C 2.396855 2.733385 2.383602 1.360010 0.000000 21 C 3.540443 4.677164 4.975474 4.246586 2.979792 22 C 4.472997 5.647818 6.065911 5.451522 4.268121 23 C 6.404285 7.597496 8.193382 7.744364 6.632617 24 C 6.512443 7.601360 7.966540 7.352780 6.275399 25 C 7.811000 8.810724 9.054367 8.382418 7.380991 26 C 8.933054 9.968967 10.305284 9.700553 8.691290 27 C 10.152286 11.125281 11.369950 10.723464 9.769495 28 C 10.384322 11.255876 11.329861 10.593955 9.719720 29 C 9.442384 10.249706 10.209684 9.405394 8.571925 30 C 8.121332 8.986259 9.015357 8.227528 7.326400 31 C 11.741104 12.564496 12.576551 11.822679 11.000146 32 H 4.678598 4.772995 4.967011 4.919506 4.755644 33 H 4.032302 5.125386 6.055680 5.984522 5.062822 34 H 1.079086 2.123179 3.389691 3.841924 3.391106 35 H 3.388488 2.139662 1.084471 2.167185 3.380495 36 H 3.944421 4.864154 4.853041 3.892246 2.678835 37 H 7.255514 8.452545 9.126905 8.749644 7.656004 38 H 8.978826 10.083128 10.557383 10.037637 8.986899 39 H 11.033910 12.030991 12.335458 11.729864 10.765226 40 H 9.854383 10.563672 10.383242 9.518351 8.774487 41 H 7.451828 8.248701 8.165155 7.306474 6.442733 42 H 4.060596 5.011189 5.103118 4.176649 2.931384 43 H 4.391972 5.617560 6.104209 5.447255 4.159457 21 22 23 24 25 21 C 0.000000 22 C 1.383003 0.000000 23 C 3.793701 2.425520 0.000000 24 C 3.527817 2.222172 1.392753 0.000000 25 C 4.798780 3.597949 2.544025 1.468304 0.000000 26 C 6.015238 4.722184 3.012542 2.501692 1.397115 27 C 7.208068 5.974658 4.393163 3.767571 2.414579 28 C 7.398724 6.315962 5.202620 4.255581 2.787491 29 C 6.453430 5.531403 4.952622 3.747541 2.414450 30 C 5.091580 4.150386 3.779425 2.472155 1.397652 31 C 8.776070 7.728028 6.605647 5.683713 4.215641 32 H 6.483688 7.728111 9.833605 9.944479 11.271353 33 H 4.653945 5.333224 6.746098 7.322252 8.771704 34 H 3.866827 4.577351 6.213949 6.551340 7.915665 35 H 5.999607 7.046091 9.117934 8.857540 9.881506 36 H 1.080484 2.085934 4.455708 3.866092 4.915773 37 H 4.836494 3.484199 1.076951 2.223645 2.928738 38 H 6.196840 4.835636 2.706866 2.735073 2.157607 39 H 8.141908 6.862546 5.047682 4.641449 3.395057 40 H 6.931072 6.169937 5.894372 4.613055 3.395218 41 H 4.456805 3.755658 4.047262 2.657424 2.139824 42 H 2.695808 3.897572 6.109676 5.918699 7.109360 43 H 2.832941 3.576923 5.318545 5.503585 6.823711 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404040 1.397495 0.000000 29 C 2.782840 2.421166 1.397682 0.000000 30 C 2.410387 2.783322 2.404264 1.381738 0.000000 31 C 3.708850 2.445750 1.428151 2.448189 3.710419 32 H 12.435011 13.668581 13.850305 12.820899 11.501445 33 H 9.646457 10.995218 11.533575 10.819365 9.446834 34 H 8.923750 10.198995 10.571447 9.742245 8.400642 35 H 11.128577 12.145630 12.050456 10.913396 9.775567 36 H 6.239603 7.305997 7.292227 6.200719 4.906621 37 H 2.878949 4.208759 5.252101 5.286377 4.298610 38 H 1.080695 2.125231 3.377286 3.863443 3.396051 39 H 2.142030 1.080059 2.149690 3.398432 3.863357 40 H 3.863004 3.398348 2.149686 1.080187 2.141892 41 H 3.384165 3.863032 3.387904 2.142050 1.079809 42 H 8.305696 9.452740 9.565246 8.550855 7.268171 43 H 7.825261 9.077699 9.442810 8.636163 7.311304 31 32 33 34 35 31 C 0.000000 32 H 15.200895 0.000000 33 H 12.953057 4.152003 0.000000 34 H 11.955584 4.961454 3.559005 0.000000 35 H 13.252410 5.575550 7.023051 4.254399 0.000000 36 H 8.606711 6.629194 5.417541 4.505523 5.823195 37 H 6.582813 10.696619 7.376998 6.956919 10.034879 38 H 4.568998 12.463978 9.388548 8.840427 11.411135 39 H 2.663513 14.570076 11.725013 11.013179 13.112629 40 H 2.667000 13.135326 11.432420 10.254594 11.027483 41 H 4.587230 10.725011 8.991505 7.844535 8.912159 42 H 10.886393 4.573731 3.830155 4.516347 6.137032 43 H 10.817840 5.148608 2.784858 4.423612 7.181744 36 37 38 39 40 36 H 0.000000 37 H 5.529902 0.000000 38 H 6.592309 2.210892 0.000000 39 H 8.304577 4.653469 2.449538 0.000000 40 H 6.521835 6.307158 4.943573 4.288177 0.000000 41 H 4.095839 4.775713 4.284021 4.943084 2.476333 42 H 2.679869 7.082821 8.470283 10.380974 8.889735 43 H 3.386532 6.144456 7.771477 9.893968 9.168464 41 42 43 41 H 0.000000 42 H 6.531763 0.000000 43 H 6.796597 1.780388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367783 0.0584569 0.0557223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5039779222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.4687290905 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000045 -0.000129 0.000124 Rot= 1.000000 0.000004 -0.000003 -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3429 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3228 1775. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136426 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014228 0.000003133 0.000017159 2 9 0.000003862 -0.000000882 -0.000005118 3 9 -0.000006096 -0.000011851 -0.000010107 4 8 0.000009252 -0.000004815 0.000003379 5 1 -0.000007243 -0.000000363 -0.000012512 6 7 -0.000033479 0.000000543 -0.000001699 7 7 -0.000021645 0.000004991 -0.000004867 8 7 -0.000001248 -0.000009840 -0.000012492 9 7 0.000008217 0.000007048 -0.000001361 10 7 -0.000002741 -0.000002307 -0.000002693 11 6 0.000031983 0.000008031 0.000008426 12 6 0.000015769 -0.000003740 0.000015392 13 6 -0.000011468 0.000000046 -0.000000468 14 6 0.000001991 0.000010250 -0.000009356 15 6 0.000000853 -0.000018969 0.000011150 16 6 0.000005638 0.000009384 -0.000001118 17 6 -0.000008630 0.000002658 0.000009268 18 6 0.000004056 0.000003649 0.000004631 19 6 -0.000005402 -0.000005503 -0.000007900 20 6 0.000011398 0.000015563 0.000014420 21 6 0.000000228 0.000001193 -0.000007886 22 6 -0.000019086 -0.000009062 0.000005224 23 6 -0.000011096 0.000002551 -0.000016686 24 6 0.000003651 -0.000000663 0.000008345 25 6 0.000003605 0.000003770 -0.000002134 26 6 0.000000337 0.000001331 -0.000005818 27 6 0.000000260 0.000005318 0.000000176 28 6 -0.000001075 -0.000005569 -0.000007047 29 6 -0.000001005 0.000001067 0.000004192 30 6 0.000004383 -0.000006365 -0.000001723 31 6 0.000009962 0.000006159 0.000008508 32 1 -0.000001157 0.000000755 -0.000002810 33 1 -0.000001390 -0.000005390 0.000004065 34 1 -0.000003586 -0.000003336 -0.000003613 35 1 -0.000002228 0.000001642 0.000000098 36 1 0.000002498 0.000004742 0.000003843 37 1 -0.000000085 -0.000004337 0.000000892 38 1 -0.000000605 -0.000003711 -0.000000803 39 1 0.000000558 -0.000001636 0.000001106 40 1 0.000001564 0.000001573 0.000000537 41 1 0.000001259 0.000002137 -0.000000811 42 1 0.000003602 0.000005332 0.000003292 43 1 0.000000110 -0.000004528 -0.000005083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033479 RMS 0.000008117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018418 RMS 0.000005168 Search for a local minimum. Step number 10 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 DE= -1.03D-07 DEPred=-8.59D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.60D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00522 0.00573 0.01018 0.01198 0.01226 Eigenvalues --- 0.01270 0.01516 0.01631 0.01719 0.01734 Eigenvalues --- 0.01830 0.01849 0.01898 0.02080 0.02105 Eigenvalues --- 0.02122 0.02125 0.02135 0.02183 0.02187 Eigenvalues --- 0.02194 0.02225 0.02226 0.02243 0.02256 Eigenvalues --- 0.02259 0.02268 0.02288 0.02306 0.02349 Eigenvalues --- 0.02369 0.02505 0.02535 0.02560 0.03185 Eigenvalues --- 0.03585 0.05319 0.05657 0.06845 0.07074 Eigenvalues --- 0.07949 0.08206 0.09281 0.12612 0.13138 Eigenvalues --- 0.15706 0.15830 0.15982 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16041 0.16073 Eigenvalues --- 0.16339 0.17041 0.20143 0.22017 0.22107 Eigenvalues --- 0.22732 0.23012 0.23068 0.23623 0.23724 Eigenvalues --- 0.23923 0.24073 0.24757 0.24942 0.24990 Eigenvalues --- 0.25067 0.25138 0.25679 0.25936 0.25970 Eigenvalues --- 0.27656 0.28246 0.29743 0.33690 0.34819 Eigenvalues --- 0.34930 0.35429 0.35496 0.35638 0.35801 Eigenvalues --- 0.35867 0.35886 0.35956 0.35989 0.36116 Eigenvalues --- 0.36325 0.36406 0.36787 0.37793 0.38752 Eigenvalues --- 0.40233 0.41341 0.41812 0.42237 0.42923 Eigenvalues --- 0.44275 0.44638 0.45005 0.46078 0.46378 Eigenvalues --- 0.46716 0.47042 0.47287 0.47405 0.49106 Eigenvalues --- 0.49317 0.51019 0.52200 0.52617 0.52848 Eigenvalues --- 0.54128 0.54485 0.54990 0.56560 0.57077 Eigenvalues --- 0.60948 0.68166 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.14754898D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05722 0.47124 -0.26118 -0.19479 -0.08329 RFO-DIIS coefs: 0.01054 0.00026 Iteration 1 RMS(Cart)= 0.00042867 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34471 -0.00000 0.00007 -0.00006 0.00002 3.34473 R2 3.19470 -0.00001 -0.00000 -0.00002 -0.00003 3.19467 R3 2.53711 0.00000 -0.00004 0.00002 -0.00002 2.53710 R4 2.57791 -0.00002 0.00001 -0.00002 -0.00001 2.57790 R5 1.82271 0.00001 -0.00010 0.00006 -0.00004 1.82267 R6 2.66404 0.00001 0.00018 -0.00008 0.00010 2.66413 R7 2.56532 0.00001 0.00003 -0.00001 0.00002 2.56534 R8 2.48619 0.00000 -0.00009 0.00009 -0.00000 2.48619 R9 2.55377 0.00000 -0.00005 0.00006 0.00000 2.55377 R10 2.48834 -0.00001 -0.00002 0.00001 -0.00001 2.48833 R11 2.54317 -0.00001 0.00005 -0.00005 -0.00001 2.54316 R12 2.71693 -0.00001 -0.00001 0.00001 -0.00001 2.71692 R13 2.52404 -0.00000 -0.00002 0.00001 -0.00000 2.52404 R14 2.53393 -0.00000 0.00001 -0.00001 0.00000 2.53393 R15 2.18964 -0.00000 0.00001 -0.00000 0.00000 2.18964 R16 2.03523 0.00000 -0.00005 0.00005 -0.00000 2.03523 R17 2.03345 0.00001 -0.00004 0.00004 -0.00000 2.03345 R18 2.91666 -0.00001 -0.00001 -0.00003 -0.00004 2.91661 R19 2.04772 0.00001 -0.00003 0.00003 -0.00000 2.04772 R20 2.05708 0.00000 -0.00004 0.00003 -0.00001 2.05707 R21 2.95475 -0.00001 -0.00002 -0.00010 -0.00012 2.95463 R22 2.77491 0.00000 0.00005 -0.00002 0.00002 2.77494 R23 2.63481 -0.00000 -0.00000 0.00000 0.00000 2.63481 R24 2.62750 0.00000 0.00009 -0.00005 0.00004 2.62754 R25 2.61396 -0.00000 0.00000 -0.00000 0.00000 2.61396 R26 2.03918 0.00000 -0.00001 0.00002 0.00001 2.03918 R27 2.63639 -0.00000 0.00007 -0.00004 0.00002 2.63642 R28 2.59350 -0.00001 -0.00001 0.00001 -0.00000 2.59350 R29 2.04935 0.00000 -0.00002 0.00002 -0.00000 2.04935 R30 2.57005 0.00000 -0.00003 0.00003 -0.00001 2.57004 R31 2.61350 0.00000 -0.00003 0.00002 -0.00001 2.61349 R32 2.04182 0.00001 -0.00003 0.00003 0.00000 2.04182 R33 2.63192 0.00000 -0.00001 0.00001 0.00001 2.63193 R34 2.03514 0.00000 -0.00003 0.00003 -0.00000 2.03514 R35 2.77469 -0.00001 0.00004 -0.00004 -0.00000 2.77469 R36 2.64016 -0.00000 0.00002 -0.00002 -0.00000 2.64016 R37 2.64118 -0.00000 0.00004 -0.00004 0.00000 2.64118 R38 2.61164 0.00000 -0.00003 0.00003 0.00000 2.61165 R39 2.04222 0.00000 -0.00004 0.00003 -0.00001 2.04221 R40 2.64088 -0.00000 0.00003 -0.00002 0.00000 2.64088 R41 2.04102 0.00000 -0.00003 0.00002 -0.00001 2.04101 R42 2.64124 -0.00000 0.00002 -0.00001 0.00000 2.64124 R43 2.69881 0.00000 -0.00004 0.00004 -0.00001 2.69881 R44 2.61111 0.00000 -0.00004 0.00004 -0.00000 2.61110 R45 2.04126 0.00000 -0.00002 0.00001 -0.00001 2.04125 R46 2.04054 0.00000 -0.00003 0.00003 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00002 0.00002 -0.00001 1.55281 A2 1.89900 0.00000 0.00005 -0.00005 -0.00000 1.89900 A3 1.78823 0.00000 -0.00017 0.00017 -0.00000 1.78823 A4 1.78385 -0.00001 -0.00022 0.00021 -0.00002 1.78383 A5 1.91514 0.00001 0.00011 -0.00009 0.00002 1.91515 A6 2.10254 -0.00000 -0.00010 0.00010 -0.00000 2.10253 A7 2.25676 -0.00001 0.00001 -0.00002 -0.00001 2.25674 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00025 -0.00024 0.00001 2.01210 A10 2.15001 0.00000 -0.00010 0.00010 -0.00000 2.15001 A11 2.12106 0.00000 -0.00015 0.00014 -0.00000 2.12106 A12 1.92531 -0.00001 0.00004 -0.00004 -0.00001 1.92530 A13 2.21869 0.00001 -0.00002 0.00005 0.00003 2.21872 A14 2.13919 0.00000 -0.00002 -0.00000 -0.00002 2.13916 A15 1.93476 -0.00002 -0.00001 -0.00004 -0.00005 1.93471 A16 1.87742 0.00001 0.00006 -0.00005 0.00002 1.87743 A17 1.91930 -0.00000 -0.00004 0.00003 -0.00000 1.91930 A18 1.92543 0.00000 0.00006 -0.00001 0.00005 1.92548 A19 1.88572 0.00001 -0.00001 0.00002 0.00001 1.88572 A20 1.92155 -0.00000 -0.00007 0.00005 -0.00002 1.92153 A21 1.83265 -0.00001 -0.00004 0.00002 -0.00003 1.83262 A22 1.94265 -0.00000 0.00008 -0.00006 0.00002 1.94267 A23 1.95928 0.00001 -0.00020 0.00014 -0.00006 1.95922 A24 1.91493 0.00001 0.00014 -0.00006 0.00007 1.91500 A25 1.97119 -0.00000 0.00004 -0.00001 0.00003 1.97122 A26 1.84509 -0.00001 0.00000 -0.00004 -0.00004 1.84505 A27 2.09264 0.00001 0.00005 0.00003 0.00008 2.09273 A28 2.11307 -0.00001 0.00001 -0.00004 -0.00003 2.11304 A29 2.07338 -0.00000 -0.00007 0.00002 -0.00005 2.07333 A30 2.07570 0.00000 0.00004 -0.00001 0.00003 2.07572 A31 2.13457 0.00000 0.00003 0.00001 0.00004 2.13461 A32 2.07036 -0.00000 -0.00007 0.00000 -0.00007 2.07030 A33 2.06704 -0.00000 -0.00002 0.00001 -0.00001 2.06703 A34 2.08974 0.00000 0.00004 -0.00001 0.00003 2.08976 A35 2.12443 0.00000 -0.00002 0.00001 -0.00001 2.12441 A36 2.05509 -0.00000 0.00000 0.00000 0.00001 2.05510 A37 2.07268 0.00000 -0.00002 -0.00001 -0.00002 2.07266 A38 2.15312 0.00000 0.00001 0.00000 0.00001 2.15313 A39 2.11992 0.00000 -0.00002 -0.00001 -0.00002 2.11989 A40 2.05788 -0.00001 -0.00001 -0.00003 -0.00004 2.05784 A41 2.11239 0.00001 -0.00006 0.00005 -0.00000 2.11238 A42 2.11140 -0.00000 0.00005 -0.00001 0.00004 2.11143 A43 2.22927 0.00002 0.00000 0.00003 0.00004 2.22931 A44 2.04364 -0.00001 0.00000 -0.00001 -0.00001 2.04363 A45 2.01006 -0.00001 -0.00001 -0.00002 -0.00003 2.01003 A46 1.96615 0.00000 0.00000 -0.00000 0.00000 1.96615 A47 2.19185 0.00001 0.00003 0.00000 0.00003 2.19188 A48 2.12399 -0.00001 -0.00003 -0.00000 -0.00003 2.12396 A49 1.94737 0.00000 0.00002 -0.00000 0.00002 1.94739 A50 2.10254 -0.00000 -0.00000 -0.00001 -0.00001 2.10253 A51 2.23322 0.00000 -0.00002 0.00001 -0.00001 2.23322 A52 1.99934 0.00000 -0.00000 -0.00001 -0.00002 1.99932 A53 2.09300 -0.00000 0.00002 -0.00002 0.00000 2.09300 A54 2.19079 0.00000 -0.00001 0.00003 0.00001 2.19080 A55 2.12256 -0.00000 -0.00001 0.00001 0.00000 2.12256 A56 2.08039 0.00000 0.00001 -0.00001 -0.00000 2.08039 A57 2.08024 0.00000 0.00000 -0.00000 0.00000 2.08024 A58 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10562 A59 2.10421 0.00000 0.00003 -0.00002 0.00001 2.10422 A60 2.07333 0.00000 -0.00003 0.00002 -0.00001 2.07332 A61 2.08994 0.00000 -0.00002 0.00001 -0.00000 2.08993 A62 2.10181 -0.00000 -0.00002 0.00001 -0.00001 2.10180 A63 2.09144 0.00000 0.00003 -0.00003 0.00001 2.09145 A64 2.09507 0.00000 0.00003 -0.00002 0.00001 2.09508 A65 2.09244 0.00000 -0.00002 0.00002 -0.00001 2.09244 A66 2.09567 -0.00000 -0.00001 0.00001 0.00000 2.09567 A67 2.09038 -0.00000 -0.00002 0.00001 -0.00001 2.09037 A68 2.09099 0.00000 0.00003 -0.00002 0.00001 2.09099 A69 2.10182 0.00000 -0.00001 0.00001 -0.00000 2.10182 A70 2.10512 -0.00000 0.00000 -0.00000 0.00000 2.10512 A71 2.07546 0.00000 0.00001 -0.00001 0.00000 2.07546 A72 2.10261 -0.00000 -0.00002 0.00001 -0.00001 2.10260 A73 3.14037 -0.00000 0.00017 -0.00014 0.00002 3.14039 A74 3.14148 -0.00001 -0.00002 -0.00026 -0.00028 3.14120 D1 -0.00343 0.00001 0.00004 0.00021 0.00025 -0.00318 D2 3.08617 0.00000 -0.00002 0.00020 0.00018 3.08635 D3 -0.00235 -0.00001 -0.00008 -0.00016 -0.00025 -0.00260 D4 3.12973 -0.00000 -0.00006 0.00001 -0.00006 3.12967 D5 -2.86553 0.00001 0.00090 0.00007 0.00097 -2.86456 D6 -0.79473 0.00001 0.00108 -0.00003 0.00105 -0.79368 D7 1.26962 0.00001 0.00101 -0.00003 0.00098 1.27060 D8 0.00435 -0.00002 -0.00006 -0.00026 -0.00031 0.00404 D9 3.13872 -0.00000 0.00007 -0.00007 -0.00001 3.13872 D10 -0.01337 0.00001 0.00005 0.00018 0.00023 -0.01315 D11 3.12992 0.00000 0.00004 0.00004 0.00008 3.13000 D12 -0.01428 -0.00001 -0.00001 -0.00009 -0.00010 -0.01438 D13 -3.02678 -0.00000 -0.00013 0.00002 -0.00011 -3.02689 D14 0.00615 0.00001 0.00004 0.00022 0.00026 0.00641 D15 -3.12836 -0.00000 -0.00008 0.00004 -0.00004 -3.12840 D16 0.01834 -0.00001 -0.00002 -0.00007 -0.00009 0.01825 D17 -3.12487 0.00000 -0.00001 0.00007 0.00005 -3.12481 D18 3.01604 -0.00001 0.00010 -0.00018 -0.00008 3.01596 D19 -0.12717 0.00000 0.00011 -0.00004 0.00007 -0.12710 D20 1.74049 0.00000 0.00009 -0.00019 -0.00010 1.74038 D21 -0.36593 -0.00000 -0.00002 -0.00012 -0.00014 -0.36607 D22 -2.45860 -0.00000 0.00004 -0.00017 -0.00013 -2.45873 D23 -1.24386 0.00000 -0.00006 -0.00005 -0.00012 -1.24398 D24 2.93291 0.00000 -0.00017 0.00001 -0.00016 2.93275 D25 0.84024 -0.00000 -0.00011 -0.00003 -0.00014 0.84010 D26 0.00847 -0.00001 0.00002 -0.00020 -0.00018 0.00829 D27 -3.08343 -0.00000 0.00007 -0.00019 -0.00012 -3.08354 D28 -0.01051 0.00000 -0.00008 0.00007 -0.00001 -0.01052 D29 -3.14077 0.00000 0.00001 0.00002 0.00003 -3.14073 D30 1.21051 -0.00001 0.00017 -0.00006 0.00010 1.21061 D31 -0.87886 -0.00000 0.00002 0.00003 0.00005 -0.87881 D32 -2.93232 0.00000 -0.00009 0.00012 0.00003 -2.93229 D33 -2.99496 -0.00000 0.00028 -0.00015 0.00012 -2.99484 D34 1.19886 -0.00000 0.00013 -0.00006 0.00007 1.19893 D35 -0.85460 0.00000 0.00002 0.00003 0.00005 -0.85455 D36 -0.89364 -0.00000 0.00022 -0.00010 0.00013 -0.89352 D37 -2.98301 0.00000 0.00008 -0.00000 0.00008 -2.98293 D38 1.24671 0.00001 -0.00003 0.00009 0.00006 1.24677 D39 -0.07122 0.00000 -0.00020 0.00012 -0.00008 -0.07131 D40 -3.11456 0.00000 -0.00010 0.00000 -0.00010 -3.11465 D41 1.94953 -0.00000 -0.00012 0.00007 -0.00006 1.94948 D42 -1.09380 -0.00000 -0.00002 -0.00005 -0.00007 -1.09387 D43 -2.20309 -0.00001 -0.00001 0.00000 -0.00000 -2.20310 D44 1.03676 -0.00001 0.00010 -0.00011 -0.00002 1.03674 D45 0.08936 -0.00000 -0.00005 -0.00009 -0.00014 0.08922 D46 -3.02878 -0.00000 -0.00011 -0.00005 -0.00015 -3.02893 D47 -1.97863 0.00000 0.00013 -0.00022 -0.00009 -1.97872 D48 1.18641 -0.00000 0.00007 -0.00017 -0.00010 1.18631 D49 2.21053 -0.00000 -0.00006 -0.00011 -0.00017 2.21036 D50 -0.90761 -0.00000 -0.00012 -0.00006 -0.00018 -0.90779 D51 -3.07538 -0.00000 -0.00000 -0.00010 -0.00010 -3.07549 D52 -0.01166 -0.00000 -0.00005 -0.00006 -0.00011 -0.01177 D53 -0.02982 -0.00000 -0.00010 0.00001 -0.00009 -0.02991 D54 3.03390 -0.00000 -0.00014 0.00004 -0.00010 3.03380 D55 0.05152 0.00000 0.00030 -0.00010 0.00020 0.05172 D56 3.13444 0.00000 0.00004 0.00014 0.00017 3.13461 D57 -2.99287 0.00000 0.00040 -0.00022 0.00018 -2.99269 D58 0.09004 0.00000 0.00013 0.00002 0.00015 0.09020 D59 3.14036 -0.00000 0.00014 -0.00019 -0.00005 3.14031 D60 -0.06903 0.00000 -0.00001 -0.00001 -0.00003 -0.06906 D61 0.07374 -0.00000 0.00018 -0.00023 -0.00005 0.07369 D62 -3.13565 0.00000 0.00002 -0.00005 -0.00002 -3.13567 D63 -3.10306 0.00001 -0.00005 0.00016 0.00011 -3.10295 D64 0.10878 0.00000 -0.00002 0.00015 0.00013 0.10891 D65 0.10720 0.00000 0.00011 -0.00002 0.00009 0.10728 D66 -2.96415 -0.00000 0.00014 -0.00003 0.00011 -2.96404 D67 -0.04631 -0.00000 -0.00008 0.00005 -0.00003 -0.04634 D68 3.02154 0.00000 -0.00012 0.00007 -0.00005 3.02149 D69 3.02955 -0.00000 -0.00031 0.00019 -0.00013 3.02943 D70 -0.05152 0.00000 -0.00004 -0.00006 -0.00010 -0.05162 D71 0.09381 0.00000 0.00002 -0.00002 0.00001 0.09381 D72 -3.10418 -0.00000 -0.00004 -0.00003 -0.00007 -3.10425 D73 -3.07086 0.00000 0.00008 -0.00006 0.00002 -3.07084 D74 0.01434 -0.00000 0.00002 -0.00008 -0.00006 0.01428 D75 0.00782 0.00001 0.00012 0.00009 0.00021 0.00803 D76 3.13734 0.00001 0.00002 0.00014 0.00016 3.13750 D77 -3.12337 -0.00000 0.00009 -0.00010 -0.00001 -3.12337 D78 0.00615 -0.00000 -0.00001 -0.00004 -0.00005 0.00610 D79 -3.05655 -0.00000 -0.00029 -0.00010 -0.00039 -3.05694 D80 0.08474 -0.00000 -0.00027 -0.00011 -0.00037 0.08437 D81 0.09771 -0.00000 -0.00018 -0.00016 -0.00034 0.09737 D82 -3.04418 -0.00000 -0.00016 -0.00016 -0.00032 -3.04450 D83 -3.13839 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01085 -0.00000 -0.00002 -0.00001 -0.00003 0.01081 D85 0.00350 -0.00000 -0.00002 0.00000 -0.00001 0.00349 D86 -3.13045 -0.00000 -0.00004 -0.00000 -0.00005 -3.13050 D87 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00183 -0.00000 0.00000 -0.00000 0.00000 -0.00183 D89 -0.00326 0.00000 0.00002 -0.00001 0.00001 -0.00325 D90 3.13947 0.00000 0.00002 -0.00001 0.00002 3.13949 D91 -0.00127 0.00000 0.00001 -0.00000 0.00000 -0.00127 D92 -3.14024 0.00000 -0.00001 0.00000 -0.00000 -3.14025 D93 3.13281 0.00000 0.00003 0.00000 0.00004 3.13285 D94 -0.00615 0.00000 0.00002 0.00001 0.00003 -0.00613 D95 -0.00125 0.00000 0.00000 0.00001 0.00001 -0.00124 D96 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D97 3.13774 0.00000 0.00002 0.00000 0.00002 3.13776 D98 -0.00263 0.00000 0.00000 0.00001 0.00002 -0.00261 D99 0.00149 -0.00000 -0.00000 -0.00001 -0.00001 0.00148 D100 -3.14096 -0.00000 -0.00001 0.00000 -0.00000 -3.14096 D101 -3.14133 -0.00000 0.00001 -0.00002 -0.00001 -3.14134 D102 -0.00059 -0.00000 0.00000 -0.00001 -0.00000 -0.00059 D103 0.00078 0.00000 -0.00001 0.00001 0.00000 0.00078 D104 3.14122 0.00000 -0.00001 0.00001 -0.00000 3.14122 D105 -3.13995 -0.00000 -0.00000 -0.00000 -0.00001 -3.13996 D106 0.00049 -0.00000 -0.00001 -0.00000 -0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002174 0.000006 NO RMS Displacement 0.000429 0.000004 NO Predicted change in Energy=-4.700033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229417 5.329633 7.763572 2 9 0 -0.201868 7.356721 1.466996 3 9 0 3.056963 10.102782 4.835576 4 8 0 2.795035 5.892641 5.092375 5 1 0 1.847640 5.714960 5.058247 6 7 0 4.823033 6.249816 1.485458 7 7 0 4.794129 8.245944 2.542979 8 7 0 4.713012 7.232420 3.433184 9 7 0 1.924478 7.702251 8.771239 10 7 0 -0.168526 9.200578 15.905412 11 6 0 4.862420 7.603774 1.395444 12 6 0 4.718339 6.054518 2.782296 13 6 0 4.478452 7.502320 4.825738 14 6 0 2.993147 7.285389 5.184774 15 6 0 2.087080 8.056641 4.170472 16 6 0 1.292153 7.348186 3.270358 17 6 0 0.558991 8.048988 2.329761 18 6 0 0.531670 9.443733 2.311519 19 6 0 1.359928 10.110469 3.179266 20 6 0 2.143103 9.442152 4.067862 21 6 0 2.642146 7.810312 6.510500 22 6 0 2.259317 7.094291 7.630070 23 6 0 1.764017 5.490360 9.380831 24 6 0 1.654542 6.828343 9.751760 25 6 0 1.266156 7.316094 11.081108 26 6 0 1.074229 6.442565 12.154440 27 6 0 0.705006 6.923197 13.396477 28 6 0 0.522953 8.296238 13.582519 29 6 0 0.715486 9.178448 12.515675 30 6 0 1.084308 8.687845 11.277744 31 6 0 0.141401 8.796243 14.864711 32 1 0 4.949784 8.130096 0.459883 33 1 0 4.646339 5.110179 3.293115 34 1 0 1.282035 6.269728 3.234839 35 1 0 -0.183205 9.943139 1.666831 36 1 0 2.661675 8.883325 6.635842 37 1 0 1.582781 4.618252 9.986142 38 1 0 1.218782 5.378855 12.029870 39 1 0 0.558790 6.244832 14.224101 40 1 0 0.574309 10.239065 12.663853 41 1 0 1.235727 9.359158 10.445642 42 1 0 4.764390 8.530737 5.012279 43 1 0 5.075436 6.830789 5.440241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047488 0.000000 3 F 5.660472 5.432141 0.000000 4 O 2.787865 4.926290 4.226090 0.000000 5 H 2.759169 4.448927 4.556866 0.964516 0.000000 6 N 6.854801 5.145407 5.402559 4.153337 4.680155 7 N 6.506705 5.187336 3.423681 4.004227 4.627554 8 N 5.342388 5.295035 3.598358 2.868199 3.626827 9 N 2.595707 7.615294 4.747054 4.191252 4.212071 10 N 9.328661 14.555713 11.565424 11.689607 11.570456 11 C 7.256547 5.070815 4.619439 4.568300 5.106138 12 C 5.615452 5.256823 4.833691 3.010278 3.679153 13 C 4.290641 5.762616 2.963634 2.344368 3.189027 14 C 3.325427 4.902559 2.839668 1.409799 1.947933 15 C 4.513004 3.610810 2.360027 2.456421 2.515740 16 C 5.014179 2.341855 3.626604 2.774349 2.484460 17 C 6.301707 1.342574 4.091092 4.157134 3.814832 18 C 7.037972 2.367893 3.630745 5.046409 4.814566 19 C 6.680439 3.599195 2.371360 4.848670 4.805095 20 C 5.529787 4.075833 1.364168 3.751490 3.867833 21 C 2.809680 5.807847 2.869297 2.389961 2.670352 22 C 1.769953 6.641519 4.182876 2.858470 2.947254 23 C 1.690549 8.365213 6.603445 4.428959 4.329223 24 C 2.555290 8.506630 6.071047 4.887344 4.827626 25 C 3.984964 9.725631 7.069604 6.342603 6.259122 26 C 4.674697 10.802108 8.419869 7.289468 7.175202 27 C 6.049206 11.971753 9.430296 8.624869 8.502442 28 C 6.750771 12.173494 9.284063 9.111650 9.004499 29 C 6.299829 11.235369 8.082130 8.380121 8.300045 30 C 4.993822 9.983832 6.884399 6.999895 6.935623 31 C 8.173333 13.479199 10.525735 10.534288 10.419803 32 H 8.281719 5.305837 5.159549 5.577557 6.049887 33 H 5.086714 5.646837 5.461811 2.697575 3.363653 34 H 4.721306 2.551233 4.517193 2.425243 1.988088 35 H 8.017196 2.594193 4.534878 6.083650 5.788224 36 H 3.753312 6.103062 2.210042 3.368125 3.631804 37 H 2.421574 9.124693 7.666917 5.200248 5.055400 38 H 4.384644 10.839949 8.800696 7.132838 7.007992 39 H 6.735504 12.828040 10.453184 9.408147 9.271179 40 H 7.131245 11.587923 8.213651 9.008346 8.940589 41 H 4.941456 9.310881 5.944974 6.565488 6.532889 42 H 4.923695 6.213781 2.327629 3.293073 4.054398 43 H 3.968774 6.626704 3.891759 2.490254 3.436518 6 7 8 9 10 6 N 0.000000 7 N 2.259140 0.000000 8 N 2.184319 1.351397 0.000000 9 N 7.974572 6.879078 6.040819 0.000000 10 N 15.542128 14.286144 13.537339 7.584331 0.000000 11 C 1.357519 1.316770 2.076682 7.939997 15.440187 12 C 1.315633 2.205757 1.345785 6.810883 14.352537 13 C 3.583989 2.421490 1.437732 4.704225 12.134153 14 C 4.255096 3.338456 2.455364 3.765442 11.340026 15 C 4.237848 3.164283 2.849291 4.617260 12.004382 16 C 4.106020 3.687667 3.426688 5.548413 12.853386 17 C 4.704458 4.245073 4.374953 6.593741 13.643817 18 C 5.412881 4.433603 4.861241 6.833788 13.614086 19 C 5.455890 3.959174 4.426152 6.114605 12.849859 20 C 4.903249 3.283919 3.448212 5.019643 12.063565 21 C 5.695829 4.534537 3.753974 2.374377 9.904398 22 C 6.711336 5.799144 4.863492 1.335664 8.877621 23 C 8.501251 7.970636 6.863370 2.299959 7.750523 24 C 8.871628 7.989564 7.031496 1.340896 6.842405 25 C 10.289063 9.284980 8.389193 2.432694 5.374338 26 C 11.310077 10.462791 9.482875 3.708878 4.818804 27 C 12.620775 11.673431 10.743693 4.846325 3.499183 28 C 13.000670 11.837099 11.031651 5.046336 2.586853 29 C 12.129077 10.814784 10.112314 4.202573 3.503183 30 C 10.761548 9.500219 8.764866 2.821320 4.821598 31 C 14.401610 13.182404 12.410680 6.442560 1.158707 32 H 2.145536 2.092114 3.114868 8.855178 16.306668 33 H 2.144206 3.227626 2.127903 6.643583 14.106180 34 H 3.949607 4.088876 3.568994 5.754701 13.085773 35 H 6.223822 5.331226 5.868641 7.741868 14.257939 36 H 6.175216 4.658878 4.146142 2.549180 9.697197 37 H 9.242449 8.881080 7.718386 3.332235 7.687818 38 H 11.177380 10.535862 9.462999 4.063846 5.616940 39 H 13.433421 12.585354 11.605033 5.807140 3.477389 40 H 12.606438 11.145021 10.553389 4.838473 3.483959 41 H 10.140102 8.738052 8.111048 2.454250 5.639696 42 H 4.200537 2.485847 2.044947 4.783437 11.976757 43 H 4.005189 3.236652 2.078686 4.667283 11.942983 11 12 13 14 15 11 C 0.000000 12 C 2.084302 0.000000 13 C 3.453208 2.515817 0.000000 14 C 4.237284 3.203629 1.543405 0.000000 15 C 3.950744 3.585953 2.540730 1.563521 0.000000 16 C 4.040722 3.694663 3.549009 2.561701 1.394282 17 C 4.426134 4.634962 4.678773 3.828746 2.392348 18 C 4.793750 5.407089 5.066308 4.355791 2.792674 19 C 4.661866 5.280839 4.386172 3.830215 2.393627 20 C 4.232746 4.445288 3.129086 2.573266 1.390435 21 C 5.579971 4.614423 2.511036 1.468432 2.417542 22 C 6.775417 5.534332 3.599351 2.560175 3.595080 23 C 8.822303 7.251686 5.671421 4.726498 5.817045 24 C 8.984420 7.652391 5.717903 4.781016 5.731194 25 C 10.335761 9.076311 7.034428 6.144118 6.998516 26 C 11.465373 10.063160 8.149950 7.277969 8.208218 27 C 12.718965 11.380786 9.382529 8.532223 9.397553 28 C 12.955126 11.801330 9.641447 8.811685 9.544136 29 C 11.972309 10.978180 8.723786 7.906548 8.531244 30 C 10.635280 9.607977 7.386072 6.537188 7.205365 31 C 14.322400 13.207959 11.012049 10.203740 10.894927 32 H 1.076997 3.123331 4.435871 5.183296 4.687104 33 H 3.140998 1.076056 2.845955 3.323095 4.000150 34 H 4.240543 3.472650 3.777211 2.785986 2.171765 35 H 5.568178 6.355374 6.137372 5.434038 3.870566 36 H 5.826002 5.204021 2.912787 2.183774 2.663009 37 H 9.667961 7.986863 6.582745 5.670616 6.774870 38 H 11.459379 9.910653 8.187434 7.323836 8.348330 39 H 13.599353 12.175917 10.260324 9.419038 10.329268 40 H 12.341381 11.503416 9.174320 8.397118 8.898818 41 H 9.906581 9.043014 6.748809 5.921635 6.465223 42 H 3.735019 3.332658 1.083605 2.172084 2.846296 43 H 4.123501 2.791914 1.088557 2.146591 3.470634 16 17 18 19 20 16 C 0.000000 17 C 1.383247 0.000000 18 C 2.426731 1.395132 0.000000 19 C 2.764616 2.369148 1.372419 0.000000 20 C 2.396836 2.733370 2.383581 1.360005 0.000000 21 C 3.540418 4.677080 4.975301 4.246402 2.979669 22 C 4.472914 5.647639 6.065610 5.451228 4.267937 23 C 6.404065 7.597121 8.192864 7.743908 6.632346 24 C 6.512307 7.601071 7.966072 7.352335 6.275141 25 C 7.810859 8.810408 9.053840 8.381911 7.380704 26 C 8.932779 9.968469 10.304585 9.699942 8.690958 27 C 10.152027 11.124789 11.369232 10.722827 9.769151 28 C 10.384177 11.255532 11.329266 10.593377 9.719399 29 C 9.442367 10.249537 10.209258 9.404919 8.571649 30 C 8.121337 8.986128 9.014986 8.227100 7.326147 31 C 11.740959 12.564145 12.575937 11.822082 10.999816 32 H 4.678506 4.773058 4.967286 4.919755 4.755677 33 H 4.032339 5.125530 6.055884 5.984678 5.062847 34 H 1.079090 2.123140 3.389672 3.841933 3.391112 35 H 3.388475 2.139659 1.084470 2.167192 3.380480 36 H 3.944455 4.864127 4.852911 3.892088 2.678755 37 H 7.255258 8.452116 9.126333 8.749153 7.655718 38 H 8.978457 10.082511 10.556595 10.036995 8.986563 39 H 11.033571 12.030390 12.334638 11.729167 10.764855 40 H 9.854452 10.563622 10.382927 9.517937 8.774237 41 H 7.451972 8.248759 8.164974 7.306169 6.442538 42 H 4.060683 5.011324 5.103292 4.176824 2.931510 43 H 4.391961 5.617594 6.104276 5.447321 4.159473 21 22 23 24 25 21 C 0.000000 22 C 1.382997 0.000000 23 C 3.793690 2.425506 0.000000 24 C 3.527803 2.222173 1.392757 0.000000 25 C 4.798756 3.597948 2.544034 1.468302 0.000000 26 C 6.015243 4.722192 3.012542 2.501690 1.397114 27 C 7.208062 5.974664 4.393170 3.767569 2.414579 28 C 7.398686 6.315955 5.202631 4.255575 2.787488 29 C 6.453366 5.531389 4.952641 3.747538 2.414453 30 C 5.091516 4.150372 3.779443 2.472153 1.397654 31 C 8.776026 7.728016 6.605655 5.683704 4.215633 32 H 6.483627 7.728072 9.833648 9.944454 11.271297 33 H 4.653931 5.333268 6.746302 7.322365 8.771803 34 H 3.866944 4.577449 6.213931 6.551418 7.915748 35 H 5.999391 7.045713 9.117275 8.856938 9.880821 36 H 1.080486 2.085911 4.455667 3.866034 4.915697 37 H 4.836485 3.484185 1.076950 2.223642 2.928746 38 H 6.196885 4.835666 2.706865 2.735083 2.157611 39 H 8.141912 6.862552 5.047679 4.641442 3.395051 40 H 6.930984 6.169913 5.894390 4.613048 3.395217 41 H 4.456711 3.755636 4.047284 2.657424 2.139826 42 H 2.695849 3.897640 6.109859 5.918783 7.109408 43 H 2.832988 3.577053 5.318881 5.503792 6.823893 26 27 28 29 30 26 C 0.000000 27 C 1.382024 0.000000 28 C 2.404042 1.397496 0.000000 29 C 2.782847 2.421173 1.397684 0.000000 30 C 2.410389 2.783322 2.404260 1.381736 0.000000 31 C 3.708845 2.445743 1.428147 2.448188 3.710412 32 H 12.435045 13.668585 13.850199 12.820704 11.501265 33 H 9.646672 10.995411 11.533651 10.819335 9.446801 34 H 8.923695 10.198964 10.571539 9.742461 8.400875 35 H 11.127672 12.144693 12.049671 10.912828 9.775070 36 H 6.239569 7.305946 7.292128 6.200579 4.906481 37 H 2.878934 4.208758 5.252118 5.286409 4.298639 38 H 1.080691 2.125223 3.377280 3.863446 3.396055 39 H 2.142025 1.080055 2.149692 3.398437 3.863353 40 H 3.863008 3.398353 2.149689 1.080184 2.141887 41 H 3.384166 3.863030 3.387897 2.142042 1.079807 42 H 8.305914 9.452913 9.565239 8.550679 7.267994 43 H 7.825653 9.078045 9.442952 8.636112 7.311238 31 32 33 34 35 31 C 0.000000 32 H 15.200769 0.000000 33 H 12.953121 4.152010 0.000000 34 H 11.955678 4.961223 3.559001 0.000000 35 H 13.251595 5.575969 7.023304 4.254354 0.000000 36 H 8.606605 6.629123 5.417504 4.505676 5.823025 37 H 6.582827 10.696699 7.377261 6.956861 10.034145 38 H 4.568984 12.464120 9.388887 8.840261 11.410119 39 H 2.663511 14.570132 11.725269 11.013064 13.111562 40 H 2.667007 13.135045 11.432306 10.254892 11.027052 41 H 4.587221 10.724747 8.991369 7.844896 8.911898 42 H 10.886365 4.573751 3.830102 4.516443 6.137231 43 H 10.817964 5.148587 2.784739 4.423627 7.181827 36 37 38 39 40 36 H 0.000000 37 H 5.529862 0.000000 38 H 6.592328 2.210845 0.000000 39 H 8.304544 4.653452 2.449521 0.000000 40 H 6.521659 6.307193 4.943574 4.288183 0.000000 41 H 4.095646 4.775748 4.284025 4.943078 2.476322 42 H 2.679867 7.083043 8.470672 10.381238 8.889418 43 H 3.386533 6.144850 7.772072 9.894424 9.168264 41 42 43 41 H 0.000000 42 H 6.531399 0.000000 43 H 6.796326 1.780372 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367694 0.0584582 0.0557241 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5145939240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.4793450145 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000537 -0.000348 0.000241 Rot= 1.000000 0.000006 -0.000002 -0.000020 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2051 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2710 1644. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136429 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006077 0.000011092 -0.000000436 2 9 -0.000001635 -0.000001498 -0.000006912 3 9 -0.000005638 -0.000007142 -0.000006407 4 8 0.000027576 0.000020464 -0.000001716 5 1 -0.000023312 -0.000003649 -0.000000151 6 7 0.000008063 0.000006771 -0.000002586 7 7 0.000007136 -0.000002881 0.000000348 8 7 0.000003229 -0.000004992 -0.000006740 9 7 -0.000000743 0.000005902 0.000003015 10 7 0.000007886 -0.000003413 -0.000003012 11 6 -0.000014578 0.000000781 -0.000002107 12 6 -0.000007450 0.000001743 0.000015420 13 6 -0.000006505 0.000004622 -0.000001928 14 6 -0.000005787 -0.000026984 0.000005650 15 6 -0.000003463 0.000002953 0.000001668 16 6 0.000001362 0.000001295 -0.000001210 17 6 0.000001393 0.000013607 0.000013704 18 6 0.000002498 -0.000007127 0.000003039 19 6 -0.000007496 -0.000001755 -0.000009564 20 6 0.000011805 0.000003011 0.000012715 21 6 0.000004802 0.000002567 -0.000010804 22 6 -0.000001942 -0.000016390 0.000007651 23 6 0.000006946 0.000000979 -0.000006396 24 6 -0.000005668 0.000002186 0.000001403 25 6 0.000002132 0.000003875 -0.000002313 26 6 -0.000001226 0.000005170 -0.000003437 27 6 0.000001930 0.000007698 -0.000004082 28 6 0.000007659 -0.000006528 -0.000005759 29 6 0.000000667 -0.000003284 0.000006313 30 6 0.000003378 -0.000007666 -0.000002147 31 6 -0.000010647 0.000008586 0.000008600 32 1 0.000000439 0.000001099 -0.000004754 33 1 -0.000001782 -0.000007121 0.000002150 34 1 -0.000002617 -0.000003254 -0.000003133 35 1 -0.000001994 0.000003482 -0.000000787 36 1 0.000001877 0.000004584 0.000002863 37 1 0.000001145 -0.000005191 0.000002073 38 1 0.000000283 -0.000006067 -0.000001943 39 1 0.000000322 -0.000002381 0.000003493 40 1 0.000001280 0.000003521 0.000001446 41 1 0.000001442 0.000002457 -0.000002354 42 1 0.000001773 0.000005938 0.000002651 43 1 0.000001538 -0.000007058 -0.000003527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027576 RMS 0.000007059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022785 RMS 0.000003752 Search for a local minimum. Step number 11 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 DE= -3.02D-08 DEPred=-4.70D-08 R= 6.42D-01 Trust test= 6.42D-01 RLast= 2.19D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00435 0.00576 0.01023 0.01199 0.01232 Eigenvalues --- 0.01343 0.01516 0.01635 0.01723 0.01770 Eigenvalues --- 0.01839 0.01865 0.01900 0.02087 0.02101 Eigenvalues --- 0.02122 0.02126 0.02172 0.02184 0.02188 Eigenvalues --- 0.02194 0.02225 0.02226 0.02243 0.02256 Eigenvalues --- 0.02259 0.02283 0.02293 0.02310 0.02353 Eigenvalues --- 0.02392 0.02511 0.02534 0.02559 0.03509 Eigenvalues --- 0.04823 0.05318 0.05652 0.06899 0.07125 Eigenvalues --- 0.08051 0.08142 0.09279 0.12666 0.13127 Eigenvalues --- 0.15703 0.15830 0.15984 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16057 0.16080 Eigenvalues --- 0.16342 0.17046 0.20120 0.22023 0.22220 Eigenvalues --- 0.22870 0.23018 0.23156 0.23614 0.23725 Eigenvalues --- 0.23909 0.24077 0.24779 0.24940 0.24998 Eigenvalues --- 0.25065 0.25158 0.25742 0.25897 0.26056 Eigenvalues --- 0.27700 0.28222 0.30296 0.33196 0.34699 Eigenvalues --- 0.34910 0.35428 0.35514 0.35607 0.35807 Eigenvalues --- 0.35872 0.35892 0.35954 0.35994 0.36112 Eigenvalues --- 0.36329 0.36404 0.36867 0.37187 0.38799 Eigenvalues --- 0.40231 0.41320 0.42008 0.42210 0.42934 Eigenvalues --- 0.44360 0.44957 0.45047 0.46095 0.46451 Eigenvalues --- 0.46718 0.47068 0.47293 0.47395 0.49119 Eigenvalues --- 0.49260 0.51019 0.52200 0.52544 0.52913 Eigenvalues --- 0.54158 0.54516 0.55750 0.56771 0.57270 Eigenvalues --- 0.60762 0.66657 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.12877929D-08. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.88444 0.24366 -0.04332 -0.03286 -0.03086 RFO-DIIS coefs: -0.01850 -0.00256 0.00000 Iteration 1 RMS(Cart)= 0.00024823 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34473 -0.00001 0.00002 -0.00005 -0.00003 3.34470 R2 3.19467 -0.00001 0.00001 -0.00003 -0.00002 3.19466 R3 2.53710 0.00001 -0.00002 0.00002 0.00001 2.53710 R4 2.57790 -0.00001 -0.00000 -0.00001 -0.00001 2.57789 R5 1.82267 0.00002 -0.00002 0.00004 0.00002 1.82269 R6 2.66413 -0.00002 0.00005 -0.00006 -0.00001 2.66412 R7 2.56534 -0.00000 0.00000 -0.00000 0.00000 2.56534 R8 2.48619 0.00001 -0.00001 0.00002 0.00001 2.48620 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48833 -0.00000 -0.00000 0.00000 -0.00000 2.48833 R11 2.54316 -0.00001 0.00001 -0.00002 -0.00001 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00001 -0.00001 2.71691 R13 2.52404 -0.00000 -0.00000 0.00000 0.00000 2.52404 R14 2.53393 -0.00000 0.00000 -0.00001 -0.00000 2.53392 R15 2.18964 -0.00001 0.00000 -0.00000 -0.00000 2.18964 R16 2.03523 0.00000 -0.00001 0.00002 0.00001 2.03524 R17 2.03345 0.00001 -0.00001 0.00002 0.00001 2.03346 R18 2.91661 -0.00000 -0.00001 -0.00001 -0.00001 2.91660 R19 2.04772 0.00001 -0.00001 0.00002 0.00001 2.04773 R20 2.05707 0.00000 -0.00001 0.00001 0.00000 2.05708 R21 2.95463 0.00000 -0.00003 0.00000 -0.00002 2.95460 R22 2.77494 -0.00001 0.00001 -0.00002 -0.00001 2.77493 R23 2.63481 0.00000 0.00000 0.00000 0.00000 2.63481 R24 2.62754 -0.00000 0.00002 -0.00002 0.00000 2.62754 R25 2.61396 -0.00000 0.00000 -0.00000 -0.00000 2.61396 R26 2.03918 0.00000 -0.00000 0.00001 0.00001 2.03919 R27 2.63642 -0.00001 0.00002 -0.00003 -0.00001 2.63641 R28 2.59350 -0.00001 -0.00001 -0.00000 -0.00001 2.59349 R29 2.04935 0.00000 -0.00000 0.00001 0.00001 2.04936 R30 2.57004 0.00001 -0.00001 0.00002 0.00001 2.57005 R31 2.61349 0.00000 -0.00001 0.00001 0.00000 2.61349 R32 2.04182 0.00001 -0.00001 0.00002 0.00001 2.04183 R33 2.63193 0.00000 -0.00000 0.00001 0.00001 2.63194 R34 2.03514 0.00001 -0.00001 0.00002 0.00001 2.03515 R35 2.77469 -0.00001 0.00001 -0.00002 -0.00002 2.77467 R36 2.64016 -0.00000 0.00000 -0.00001 -0.00001 2.64016 R37 2.64118 -0.00000 0.00001 -0.00001 -0.00001 2.64118 R38 2.61165 0.00000 -0.00000 0.00001 0.00000 2.61165 R39 2.04221 0.00001 -0.00001 0.00002 0.00001 2.04222 R40 2.64088 -0.00000 0.00000 -0.00001 -0.00001 2.64088 R41 2.04101 0.00000 -0.00000 0.00001 0.00001 2.04102 R42 2.64124 -0.00000 0.00000 -0.00001 -0.00000 2.64124 R43 2.69881 0.00001 -0.00001 0.00002 0.00001 2.69882 R44 2.61110 0.00000 -0.00001 0.00002 0.00001 2.61111 R45 2.04125 0.00000 -0.00000 0.00001 0.00001 2.04126 R46 2.04054 0.00000 -0.00001 0.00001 0.00001 2.04055 A1 1.55281 -0.00000 -0.00001 0.00001 -0.00000 1.55281 A2 1.89900 -0.00000 -0.00000 0.00000 -0.00000 1.89899 A3 1.78823 0.00000 -0.00002 0.00003 0.00001 1.78824 A4 1.78383 0.00000 -0.00002 0.00001 -0.00000 1.78382 A5 1.91515 0.00001 0.00000 0.00002 0.00002 1.91517 A6 2.10253 0.00000 -0.00001 0.00002 0.00001 2.10254 A7 2.25674 -0.00001 0.00001 -0.00004 -0.00003 2.25671 A8 1.95905 -0.00001 0.00000 -0.00002 -0.00002 1.95904 A9 2.01210 -0.00000 0.00002 -0.00003 -0.00001 2.01209 A10 2.15001 0.00000 -0.00001 0.00001 -0.00000 2.15001 A11 2.12106 0.00000 -0.00001 0.00002 0.00001 2.12106 A12 1.92530 -0.00001 0.00001 -0.00003 -0.00002 1.92528 A13 2.21872 0.00000 -0.00000 0.00001 0.00001 2.21873 A14 2.13916 0.00000 -0.00001 0.00002 0.00001 2.13917 A15 1.93471 -0.00001 0.00000 -0.00003 -0.00003 1.93468 A16 1.87743 0.00000 0.00000 0.00003 0.00003 1.87746 A17 1.91930 -0.00000 0.00001 -0.00005 -0.00004 1.91926 A18 1.92548 0.00000 0.00001 0.00001 0.00002 1.92550 A19 1.88572 0.00000 -0.00000 0.00000 0.00000 1.88572 A20 1.92153 0.00000 -0.00002 0.00003 0.00001 1.92154 A21 1.83262 -0.00000 -0.00001 0.00001 -0.00000 1.83262 A22 1.94267 0.00000 0.00002 -0.00001 0.00000 1.94267 A23 1.95922 0.00000 -0.00007 0.00009 0.00002 1.95924 A24 1.91500 0.00000 0.00004 -0.00003 0.00001 1.91501 A25 1.97122 -0.00000 0.00002 -0.00003 -0.00001 1.97121 A26 1.84505 -0.00000 0.00000 -0.00002 -0.00002 1.84503 A27 2.09273 0.00000 0.00002 0.00000 0.00002 2.09275 A28 2.11304 -0.00000 -0.00000 -0.00001 -0.00001 2.11303 A29 2.07333 -0.00000 -0.00002 0.00001 -0.00001 2.07332 A30 2.07572 -0.00000 0.00001 -0.00002 -0.00000 2.07572 A31 2.13461 0.00000 0.00001 0.00002 0.00002 2.13463 A32 2.07030 -0.00000 -0.00002 0.00000 -0.00002 2.07027 A33 2.06703 -0.00000 -0.00000 0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00001 -0.00001 -0.00000 2.08976 A35 2.12441 0.00000 -0.00001 0.00002 0.00001 2.12442 A36 2.05510 -0.00000 -0.00000 -0.00000 -0.00000 2.05510 A37 2.07266 0.00000 -0.00001 0.00001 0.00000 2.07266 A38 2.15313 -0.00000 0.00001 -0.00000 0.00000 2.15313 A39 2.11989 0.00000 0.00001 -0.00001 -0.00000 2.11989 A40 2.05784 -0.00000 -0.00000 -0.00001 -0.00001 2.05783 A41 2.11238 0.00000 -0.00000 0.00001 0.00000 2.11239 A42 2.11143 -0.00000 0.00000 -0.00000 0.00000 2.11144 A43 2.22931 -0.00000 -0.00001 0.00001 0.00000 2.22932 A44 2.04363 0.00000 0.00001 0.00000 0.00001 2.04364 A45 2.01003 -0.00000 0.00001 -0.00002 -0.00001 2.01002 A46 1.96615 0.00001 -0.00000 0.00002 0.00002 1.96617 A47 2.19188 -0.00001 -0.00000 -0.00000 -0.00000 2.19188 A48 2.12396 -0.00000 0.00000 -0.00001 -0.00001 2.12395 A49 1.94739 -0.00000 0.00001 -0.00001 0.00000 1.94739 A50 2.10253 -0.00000 0.00000 -0.00001 -0.00001 2.10252 A51 2.23322 0.00000 -0.00001 0.00002 0.00001 2.23322 A52 1.99932 0.00000 -0.00000 0.00000 -0.00000 1.99932 A53 2.09300 -0.00000 0.00000 -0.00001 -0.00001 2.09299 A54 2.19080 0.00000 -0.00000 0.00001 0.00001 2.19081 A55 2.12256 -0.00000 0.00000 -0.00001 -0.00001 2.12255 A56 2.08039 0.00000 -0.00000 0.00001 0.00000 2.08039 A57 2.08024 0.00000 -0.00000 0.00001 0.00000 2.08024 A58 2.10562 -0.00000 0.00000 -0.00001 -0.00000 2.10562 A59 2.10422 -0.00000 0.00000 -0.00000 -0.00000 2.10422 A60 2.07332 0.00000 -0.00001 0.00001 0.00000 2.07332 A61 2.08993 0.00000 -0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00001 -0.00000 2.09145 A64 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A65 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10183 A70 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A71 2.07546 0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10260 0.00000 -0.00000 -0.00000 -0.00000 2.10260 A73 3.14039 -0.00000 0.00001 -0.00005 -0.00004 3.14035 A74 3.14120 0.00001 0.00005 0.00018 0.00023 3.14143 D1 -0.00318 -0.00000 -0.00006 0.00004 -0.00002 -0.00320 D2 3.08635 -0.00000 -0.00003 0.00004 0.00001 3.08636 D3 -0.00260 0.00000 0.00005 -0.00001 0.00004 -0.00256 D4 3.12967 0.00000 0.00001 0.00004 0.00005 3.12972 D5 -2.86456 -0.00000 0.00026 -0.00009 0.00017 -2.86439 D6 -0.79368 0.00000 0.00031 -0.00013 0.00018 -0.79350 D7 1.27060 -0.00000 0.00028 -0.00011 0.00017 1.27077 D8 0.00404 0.00001 0.00007 -0.00000 0.00007 0.00410 D9 3.13872 -0.00000 0.00001 -0.00003 -0.00002 3.13870 D10 -0.01315 -0.00000 -0.00005 0.00002 -0.00003 -0.01318 D11 3.13000 -0.00000 -0.00002 -0.00002 -0.00003 3.12997 D12 -0.01438 0.00000 0.00002 0.00002 0.00004 -0.01433 D13 -3.02689 0.00000 -0.00001 0.00009 0.00008 -3.02681 D14 0.00641 -0.00001 -0.00006 -0.00001 -0.00007 0.00634 D15 -3.12840 0.00000 -0.00000 0.00002 0.00001 -3.12838 D16 0.01825 0.00000 0.00002 -0.00002 -0.00001 0.01824 D17 -3.12481 -0.00000 -0.00001 0.00001 -0.00001 -3.12482 D18 3.01596 0.00000 0.00005 -0.00009 -0.00004 3.01592 D19 -0.12710 -0.00000 0.00002 -0.00006 -0.00004 -0.12714 D20 1.74038 0.00000 -0.00001 -0.00002 -0.00003 1.74035 D21 -0.36607 -0.00000 -0.00003 -0.00004 -0.00007 -0.36614 D22 -2.45873 -0.00000 -0.00001 -0.00007 -0.00008 -2.45880 D23 -1.24398 0.00000 -0.00005 0.00005 0.00001 -1.24397 D24 2.93275 0.00000 -0.00006 0.00004 -0.00002 2.93273 D25 0.84010 -0.00000 -0.00005 0.00001 -0.00004 0.84006 D26 0.00829 0.00000 0.00005 -0.00005 -0.00000 0.00829 D27 -3.08354 -0.00000 0.00003 -0.00006 -0.00003 -3.08357 D28 -0.01052 0.00000 -0.00001 0.00004 0.00003 -0.01049 D29 -3.14073 -0.00000 -0.00001 0.00000 -0.00001 -3.14075 D30 1.21061 -0.00000 0.00006 -0.00006 -0.00000 1.21061 D31 -0.87881 -0.00000 0.00003 -0.00004 -0.00001 -0.87882 D32 -2.93229 -0.00000 -0.00002 0.00004 0.00002 -2.93227 D33 -2.99484 -0.00000 0.00007 -0.00004 0.00003 -2.99481 D34 1.19893 -0.00000 0.00004 -0.00001 0.00003 1.19896 D35 -0.85455 0.00000 -0.00001 0.00006 0.00006 -0.85450 D36 -0.89352 0.00000 0.00005 0.00001 0.00007 -0.89345 D37 -2.98293 0.00000 0.00002 0.00004 0.00006 -2.98287 D38 1.24677 0.00001 -0.00002 0.00011 0.00009 1.24686 D39 -0.07131 0.00000 -0.00007 0.00001 -0.00006 -0.07136 D40 -3.11465 0.00000 -0.00006 0.00003 -0.00004 -3.11469 D41 1.94948 -0.00000 -0.00005 -0.00001 -0.00005 1.94942 D42 -1.09387 -0.00000 -0.00004 0.00001 -0.00003 -1.09390 D43 -2.20310 -0.00000 0.00001 -0.00008 -0.00007 -2.20317 D44 1.03674 -0.00000 0.00001 -0.00006 -0.00005 1.03669 D45 0.08922 -0.00000 -0.00004 -0.00012 -0.00017 0.08905 D46 -3.02893 -0.00000 -0.00004 -0.00011 -0.00015 -3.02908 D47 -1.97872 -0.00000 -0.00000 -0.00017 -0.00017 -1.97890 D48 1.18631 -0.00000 0.00000 -0.00016 -0.00016 1.18616 D49 2.21036 -0.00000 -0.00006 -0.00010 -0.00016 2.21019 D50 -0.90779 -0.00000 -0.00006 -0.00009 -0.00015 -0.90794 D51 -3.07549 -0.00000 -0.00001 -0.00003 -0.00004 -3.07552 D52 -0.01177 -0.00000 -0.00004 -0.00000 -0.00004 -0.01181 D53 -0.02991 -0.00000 -0.00001 -0.00004 -0.00006 -0.02997 D54 3.03380 -0.00000 -0.00004 -0.00002 -0.00006 3.03374 D55 0.05172 0.00000 0.00005 0.00004 0.00008 0.05181 D56 3.13461 0.00000 0.00004 0.00000 0.00004 3.13465 D57 -2.99269 0.00000 0.00005 0.00006 0.00010 -2.99259 D58 0.09020 0.00000 0.00004 0.00002 0.00006 0.09026 D59 3.14031 -0.00000 0.00003 -0.00011 -0.00008 3.14023 D60 -0.06906 0.00000 -0.00002 0.00003 0.00001 -0.06905 D61 0.07369 -0.00000 0.00005 -0.00013 -0.00008 0.07361 D62 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D63 -3.10295 0.00000 -0.00002 0.00015 0.00012 -3.10282 D64 0.10891 0.00000 0.00001 0.00008 0.00009 0.10900 D65 0.10728 0.00000 0.00003 0.00001 0.00003 0.10731 D66 -2.96404 -0.00000 0.00006 -0.00006 -0.00000 -2.96405 D67 -0.04634 -0.00000 -0.00000 -0.00003 -0.00003 -0.04637 D68 3.02149 0.00000 -0.00003 0.00004 0.00001 3.02150 D69 3.02943 -0.00000 -0.00004 -0.00002 -0.00006 3.02937 D70 -0.05162 0.00000 -0.00003 0.00002 -0.00002 -0.05164 D71 0.09381 -0.00000 -0.00003 -0.00001 -0.00005 0.09377 D72 -3.10425 -0.00000 -0.00001 -0.00001 -0.00001 -3.10427 D73 -3.07084 -0.00000 -0.00003 -0.00003 -0.00006 -3.07090 D74 0.01428 -0.00000 -0.00001 -0.00002 -0.00003 0.01425 D75 0.00803 -0.00000 -0.00003 -0.00001 -0.00005 0.00798 D76 3.13750 -0.00000 -0.00003 0.00003 -0.00000 3.13750 D77 -3.12337 -0.00000 0.00001 -0.00007 -0.00006 -3.12343 D78 0.00610 -0.00000 0.00002 -0.00003 -0.00001 0.00608 D79 -3.05694 -0.00000 -0.00006 -0.00013 -0.00019 -3.05713 D80 0.08437 -0.00000 -0.00006 -0.00013 -0.00019 0.08418 D81 0.09737 -0.00000 -0.00006 -0.00018 -0.00024 0.09713 D82 -3.04450 -0.00000 -0.00006 -0.00017 -0.00023 -3.04474 D83 -3.13839 -0.00000 -0.00000 -0.00001 -0.00001 -3.13839 D84 0.01081 -0.00000 -0.00001 -0.00001 -0.00002 0.01079 D85 0.00349 -0.00000 -0.00000 -0.00001 -0.00001 0.00348 D86 -3.13050 -0.00000 -0.00001 -0.00002 -0.00003 -3.13052 D87 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D88 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D89 -0.00325 0.00000 0.00000 0.00001 0.00001 -0.00323 D90 3.13949 0.00000 0.00000 0.00000 0.00001 3.13950 D91 -0.00127 0.00000 0.00000 0.00001 0.00001 -0.00126 D92 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D93 3.13285 0.00000 0.00001 0.00001 0.00002 3.13287 D94 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00611 D95 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D96 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14156 D97 3.13776 0.00000 0.00000 0.00001 0.00001 3.13776 D98 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00262 D99 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 D100 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D101 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D102 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00058 D103 0.00078 -0.00000 -0.00000 -0.00000 -0.00001 0.00078 D104 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D105 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D106 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001347 0.000006 NO RMS Displacement 0.000248 0.000004 NO Predicted change in Energy=-9.795363D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229268 5.329643 7.763512 2 9 0 -0.201735 7.356508 1.467006 3 9 0 3.056862 10.102744 4.835623 4 8 0 2.795293 5.892617 5.092404 5 1 0 1.847907 5.714859 5.058144 6 7 0 4.822998 6.249915 1.485471 7 7 0 4.794012 8.246064 2.542940 8 7 0 4.713062 7.232548 3.433169 9 7 0 1.924538 7.702266 8.771231 10 7 0 -0.168289 9.200603 15.905446 11 6 0 4.862207 7.603878 1.395410 12 6 0 4.718439 6.054629 2.782326 13 6 0 4.478551 7.502439 4.825729 14 6 0 2.993278 7.285377 5.184800 15 6 0 2.087115 8.056548 4.170538 16 6 0 1.292262 7.348050 3.270390 17 6 0 0.558983 8.048822 2.329864 18 6 0 0.531476 9.443559 2.311709 19 6 0 1.359699 10.110346 3.179444 20 6 0 2.142992 9.442070 4.067974 21 6 0 2.642270 7.810299 6.510519 22 6 0 2.259355 7.094287 7.630066 23 6 0 1.763863 5.490371 9.380759 24 6 0 1.654473 6.828358 9.751714 25 6 0 1.266105 7.316120 11.081054 26 6 0 1.073827 6.442559 12.154291 27 6 0 0.704632 6.923199 13.396336 28 6 0 0.522954 8.296273 13.582473 29 6 0 0.715833 9.178514 12.515720 30 6 0 1.084626 8.687903 11.277779 31 6 0 0.141414 8.796286 14.864673 32 1 0 4.949443 8.130181 0.459822 33 1 0 4.646573 5.110291 3.293181 34 1 0 1.282274 6.269589 3.234772 35 1 0 -0.183483 9.942915 1.667070 36 1 0 2.661849 8.883313 6.635887 37 1 0 1.582569 4.618255 9.986049 38 1 0 1.218069 5.378810 12.029640 39 1 0 0.558141 6.244806 14.223893 40 1 0 0.574944 10.239162 12.663972 41 1 0 1.236309 9.359242 10.445742 42 1 0 4.764436 8.530875 5.012289 43 1 0 5.075606 6.830912 5.440171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047265 0.000000 3 F 5.660384 5.432112 0.000000 4 O 2.787856 4.926323 4.226053 0.000000 5 H 2.759138 4.448855 4.556822 0.964527 0.000000 6 N 6.854789 5.145175 5.402504 4.153218 4.679898 7 N 6.506750 5.187141 3.423645 4.004168 4.627395 8 N 5.342486 5.294940 3.598319 2.868156 3.626712 9 N 2.595708 7.615267 4.746943 4.191278 4.212206 10 N 9.328650 14.555767 11.565313 11.689631 11.570628 11 C 7.256531 5.070486 4.619380 4.568185 5.105881 12 C 5.615496 5.256716 4.833643 3.010183 3.678960 13 C 4.290791 5.762585 2.963593 2.344355 3.189004 14 C 3.325412 4.902566 2.839635 1.409793 1.947934 15 C 4.512835 3.610813 2.360014 2.456410 2.515665 16 C 5.013990 2.341856 3.626584 2.774369 2.484375 17 C 6.301454 1.342577 4.091066 4.157154 3.814737 18 C 7.037682 2.367890 3.630735 5.046416 4.814468 19 C 6.680191 3.599187 2.371360 4.848668 4.805015 20 C 5.529602 4.075824 1.364161 3.751475 3.867766 21 C 2.809665 5.807867 2.869228 2.389973 2.670445 22 C 1.769939 6.641463 4.182791 2.858490 2.947354 23 C 1.690539 8.365017 6.603339 4.428954 4.329256 24 C 2.555286 8.506517 6.070935 4.887357 4.827722 25 C 3.984954 9.725538 7.069476 6.342610 6.259231 26 C 4.674673 10.801871 8.419756 7.289454 7.175239 27 C 6.049185 11.971556 9.430180 8.624862 8.502506 28 C 6.750756 12.173450 9.283933 9.111661 9.004632 29 C 6.299823 11.235466 8.081986 8.380149 8.300237 30 C 4.993815 9.983917 6.884247 6.999919 6.935809 31 C 8.173324 13.479176 10.525612 10.534306 10.419948 32 H 8.281682 5.305433 5.159506 5.577443 6.049618 33 H 5.086780 5.646812 5.461767 2.697494 3.363499 34 H 4.721206 2.551210 4.517185 2.425310 1.988052 35 H 8.016873 2.594197 4.534877 6.083661 5.788124 36 H 3.753297 6.103161 2.209977 3.368146 3.631925 37 H 2.421562 9.124465 7.666815 5.200237 5.055413 38 H 4.384608 10.839574 8.800602 7.132803 7.007951 39 H 6.735481 12.827761 10.453081 9.408133 9.271208 40 H 7.131247 11.588139 8.213500 9.008388 8.940827 41 H 4.941457 9.311101 5.944799 6.565527 6.533130 42 H 4.923839 6.213777 2.327616 3.293076 4.054404 43 H 3.969051 6.626659 3.891747 2.490214 3.436504 6 7 8 9 10 6 N 0.000000 7 N 2.259135 0.000000 8 N 2.184303 1.351397 0.000000 9 N 7.974503 6.879042 6.040812 0.000000 10 N 15.542046 14.286083 13.537302 7.584324 0.000000 11 C 1.357521 1.316768 2.076678 7.939920 15.440097 12 C 1.315638 2.205767 1.345779 6.810843 14.352476 13 C 3.583962 2.421492 1.437728 4.704243 12.134126 14 C 4.255007 3.338411 2.455333 3.765434 11.340012 15 C 4.237754 3.164219 2.849260 4.617177 12.004324 16 C 4.105841 3.687528 3.426618 5.548378 12.853398 17 C 4.704348 4.244971 4.374924 6.593637 13.643752 18 C 5.412873 4.433585 4.861265 6.833604 13.613905 19 C 5.455906 3.959191 4.426188 6.114407 12.849651 20 C 4.903224 3.283910 3.448220 5.019489 12.063419 21 C 5.695743 4.534487 3.753940 2.374369 9.904385 22 C 6.711280 5.799132 4.863511 1.335664 8.877609 23 C 8.501223 7.970660 6.863438 2.299960 7.750521 24 C 8.871580 7.989557 7.031526 1.340894 6.842399 25 C 10.288999 9.284951 8.389198 2.432678 5.374340 26 C 11.310045 10.462815 9.482937 3.708863 4.818799 27 C 12.620735 11.673440 10.743738 4.846309 3.499171 28 C 13.000593 11.837050 11.031632 5.046319 2.586858 29 C 12.128969 10.814682 10.112238 4.202555 3.503200 30 C 10.761436 9.500115 8.764788 2.821296 4.821615 31 C 14.401537 13.182356 12.410662 6.442549 1.158705 32 H 2.145541 2.092120 3.114870 8.855094 16.306572 33 H 2.144222 3.227643 2.127909 6.643556 14.106126 34 H 3.949325 4.088690 3.568887 5.754776 13.085907 35 H 6.223831 5.331220 5.868675 7.741664 14.257721 36 H 6.175122 4.658800 4.146071 2.549156 9.697169 37 H 9.242431 8.881117 7.718469 3.332244 7.687827 38 H 11.177381 10.535938 9.463120 4.063837 5.616935 39 H 13.433407 12.585400 11.605116 5.807129 3.477364 40 H 12.606306 11.144877 10.553269 4.838458 3.483985 41 H 10.139956 8.737888 8.110907 2.454224 5.639720 42 H 4.200554 2.485895 2.044972 4.783437 11.976694 43 H 4.005124 3.236649 2.078655 4.667382 11.943026 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453197 2.515790 0.000000 14 C 4.237194 3.203561 1.543399 0.000000 15 C 3.950618 3.585900 2.540723 1.563510 0.000000 16 C 4.040483 3.694568 3.548993 2.561708 1.394284 17 C 4.425937 4.634934 4.678770 3.828746 2.392348 18 C 4.793669 5.407124 5.066324 4.355786 2.792679 19 C 4.661837 5.280879 4.386191 3.830207 2.393635 20 C 4.232692 4.445287 3.129088 2.573249 1.390436 21 C 5.579882 4.614356 2.511021 1.468429 2.417509 22 C 6.775357 5.534308 3.599406 2.560173 3.594989 23 C 8.822270 7.251705 5.671529 4.726477 5.816885 24 C 8.984365 7.652380 5.717966 4.781002 5.731070 25 C 10.335689 9.076280 7.034459 6.144094 6.998394 26 C 11.465340 10.063172 8.150050 7.277943 8.208047 27 C 12.718922 11.380785 9.382605 8.532198 9.397398 28 C 12.955040 11.801282 9.641447 8.811659 9.544035 29 C 11.972184 10.978091 8.723717 7.906524 8.531195 30 C 10.635152 9.607885 7.386000 6.537158 7.205308 31 C 14.322317 13.207912 11.012047 10.203721 10.894838 32 H 1.077001 3.123349 4.435870 5.183212 4.686977 33 H 3.141021 1.076063 2.845928 3.323041 4.000126 34 H 4.240224 3.472484 3.777201 2.786031 2.171784 35 H 5.568113 6.355423 6.137394 5.434035 3.870574 36 H 5.825902 5.203936 2.912712 2.183781 2.663045 37 H 9.667940 7.986894 6.582867 5.670594 6.774703 38 H 11.459386 9.910708 8.187605 7.323811 8.348114 39 H 13.599340 12.175947 10.260445 9.419017 10.329091 40 H 12.341226 11.503296 9.174195 8.397096 8.898815 41 H 9.906410 9.042878 6.748659 5.921602 6.465220 42 H 3.735063 3.332663 1.083612 2.172102 2.846327 43 H 4.123482 2.791831 1.088560 2.146589 3.470624 16 17 18 19 20 16 C 0.000000 17 C 1.383246 0.000000 18 C 2.426731 1.395126 0.000000 19 C 2.764616 2.369138 1.372415 0.000000 20 C 2.396832 2.733359 2.383580 1.360010 0.000000 21 C 3.540429 4.677056 4.975239 4.246324 2.979595 22 C 4.472856 5.647525 6.065440 5.451058 4.267801 23 C 6.403904 7.596876 8.192553 7.743631 6.632145 24 C 6.512208 7.600888 7.965807 7.352080 6.274954 25 C 7.810773 8.810232 9.053568 8.381641 7.380507 26 C 8.932600 9.968175 10.304202 9.699602 8.690726 27 C 10.151876 11.124524 11.368868 10.722495 9.768927 28 C 10.384124 11.255387 11.329010 10.593112 9.719212 29 C 9.442404 10.249510 10.209117 9.404728 8.571503 30 C 8.121367 8.986095 9.014843 8.226909 7.325994 31 C 11.740922 12.564016 12.575692 11.821825 10.999639 32 H 4.678247 4.772821 4.967180 4.919721 4.755626 33 H 4.032305 5.125557 6.055949 5.984733 5.062858 34 H 1.079095 2.123130 3.389665 3.841936 3.391120 35 H 3.388478 2.139658 1.084473 2.167192 3.380484 36 H 3.944537 4.864181 4.852925 3.892069 2.678731 37 H 7.255077 8.451846 9.125999 8.748864 7.655513 38 H 8.978189 10.082113 10.556125 10.036606 8.986306 39 H 11.033372 12.030062 12.334215 11.728800 10.764615 40 H 9.854566 10.563694 10.382882 9.517810 8.774128 41 H 7.452094 8.248845 8.164949 7.306057 6.442426 42 H 4.060700 5.011349 5.103339 4.176875 2.931548 43 H 4.391933 5.617580 6.104287 5.447343 4.159483 21 22 23 24 25 21 C 0.000000 22 C 1.382997 0.000000 23 C 3.793670 2.425486 0.000000 24 C 3.527789 2.222159 1.392761 0.000000 25 C 4.798732 3.597926 2.544037 1.468293 0.000000 26 C 6.015221 4.722165 3.012523 2.501673 1.397111 27 C 7.208041 5.974638 4.393156 3.767553 2.414574 28 C 7.398662 6.315933 5.202629 4.255564 2.787485 29 C 6.453340 5.531372 4.952650 3.747533 2.414452 30 C 5.091484 4.150351 3.779452 2.472146 1.397650 31 C 8.776009 7.728002 6.605658 5.683699 4.215637 32 H 6.483542 7.728004 9.833597 9.944387 11.271213 33 H 4.653873 5.333256 6.746338 7.322367 8.771785 34 H 3.867027 4.577491 6.213876 6.551434 7.915783 35 H 5.999327 7.045527 9.116923 8.856637 9.880508 36 H 1.080491 2.085907 4.455643 3.866009 4.915660 37 H 4.836468 3.484169 1.076955 2.223655 2.928764 38 H 6.196868 4.835637 2.706826 2.735065 2.157612 39 H 8.141897 6.862529 5.047661 4.641428 3.395049 40 H 6.930959 6.169902 5.894407 4.613048 3.395219 41 H 4.456672 3.755619 4.047303 2.657425 2.139827 42 H 2.695833 3.897688 6.109962 5.918834 7.109421 43 H 2.833015 3.577189 5.319110 5.503959 6.824023 26 27 28 29 30 26 C 0.000000 27 C 1.382025 0.000000 28 C 2.404043 1.397493 0.000000 29 C 2.782848 2.421169 1.397682 0.000000 30 C 2.410386 2.783318 2.404260 1.381740 0.000000 31 C 3.708853 2.445748 1.428153 2.448191 3.710419 32 H 12.434994 13.668527 13.850104 12.820574 11.501133 33 H 9.646695 10.995420 11.533614 10.819259 9.446723 34 H 8.923631 10.198934 10.571610 9.742622 8.401028 35 H 11.127224 12.144262 12.049370 10.912666 9.774910 36 H 6.239542 7.305917 7.292088 6.200529 4.906422 37 H 2.878920 4.208752 5.252130 5.286439 4.298669 38 H 1.080696 2.125232 3.377286 3.863452 3.396056 39 H 2.142029 1.080059 2.149692 3.398436 3.863353 40 H 3.863011 3.398351 2.149690 1.080186 2.141895 41 H 3.384167 3.863029 3.387900 2.142047 1.079810 42 H 8.306014 9.452983 9.565212 8.550562 7.267877 43 H 7.825885 9.078243 9.443041 8.636102 7.311225 31 32 33 34 35 31 C 0.000000 32 H 15.200677 0.000000 33 H 12.953086 4.152035 0.000000 34 H 11.955767 4.960874 3.558917 0.000000 35 H 13.251303 5.575874 7.023384 4.254345 0.000000 36 H 8.606572 6.629032 5.417426 4.505814 5.823041 37 H 6.582844 10.696657 7.377310 6.956783 10.033761 38 H 4.568997 12.464104 9.388954 8.840097 11.409568 39 H 2.663514 14.570100 11.725308 11.012981 13.111056 40 H 2.667007 13.134890 11.432201 10.255128 11.027005 41 H 4.587229 10.724577 8.991252 7.845136 8.911877 42 H 10.886333 4.573810 3.830094 4.516462 6.137283 43 H 10.818049 5.148582 2.784631 4.423599 7.181843 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592315 2.210785 0.000000 39 H 8.304525 4.653433 2.449530 0.000000 40 H 6.521604 6.307233 4.943582 4.288183 0.000000 41 H 4.095567 4.775791 4.284029 4.943081 2.476330 42 H 2.679768 7.083161 8.470859 10.381362 8.889227 43 H 3.386490 6.145093 7.772407 9.894685 9.168176 41 42 43 41 H 0.000000 42 H 6.531178 0.000000 43 H 6.796205 1.780389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367784 0.0584587 0.0557254 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5310941013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.4958448563 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000163 -0.000120 0.000079 Rot= 1.000000 0.000002 -0.000001 -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3429 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1919 1792. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136430 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001112 0.000008310 -0.000001774 2 9 -0.000003515 -0.000000846 -0.000002357 3 9 -0.000003332 -0.000001772 -0.000003110 4 8 0.000011768 0.000016126 -0.000000427 5 1 -0.000012594 -0.000002190 0.000000183 6 7 0.000001082 0.000003642 -0.000004928 7 7 -0.000001832 -0.000003794 0.000001683 8 7 0.000006760 0.000001556 -0.000001516 9 7 -0.000002458 0.000002236 0.000001122 10 7 -0.000000989 -0.000001778 -0.000003138 11 6 -0.000002562 -0.000004547 -0.000002791 12 6 -0.000005304 0.000002817 0.000005722 13 6 -0.000000396 0.000003829 -0.000000766 14 6 -0.000001984 -0.000022880 0.000007594 15 6 -0.000005438 0.000008188 -0.000002306 16 6 -0.000002428 -0.000002750 0.000000977 17 6 0.000005482 0.000006987 0.000005217 18 6 0.000001466 -0.000002462 0.000000066 19 6 -0.000004832 -0.000000602 -0.000002311 20 6 0.000007517 0.000000864 0.000004207 21 6 0.000002060 0.000002073 -0.000006017 22 6 -0.000000612 -0.000009893 0.000001030 23 6 0.000001054 -0.000000766 0.000000483 24 6 -0.000000874 -0.000000265 0.000000220 25 6 0.000001291 0.000001928 -0.000000750 26 6 -0.000001000 0.000002177 0.000001200 27 6 0.000001199 0.000002068 -0.000002603 28 6 -0.000001003 -0.000002507 -0.000003921 29 6 0.000000604 -0.000002120 0.000002452 30 6 0.000003181 -0.000001630 0.000000054 31 6 0.000007166 0.000004327 0.000007491 32 1 -0.000000537 -0.000000319 -0.000002009 33 1 -0.000000720 -0.000002398 -0.000000886 34 1 -0.000001490 -0.000000860 -0.000001268 35 1 -0.000001110 0.000002420 0.000000715 36 1 0.000001884 0.000000660 0.000001100 37 1 0.000000747 -0.000001699 0.000000195 38 1 -0.000000381 -0.000001949 -0.000000589 39 1 0.000000390 -0.000000964 0.000001665 40 1 0.000001402 0.000001585 0.000000762 41 1 0.000001144 0.000000758 -0.000000446 42 1 0.000000338 0.000000101 0.000000535 43 1 -0.000000033 -0.000003664 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022880 RMS 0.000004186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013759 RMS 0.000002018 Search for a local minimum. Step number 12 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.01D-08 DEPred=-9.80D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.19D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00362 0.00576 0.01030 0.01190 0.01232 Eigenvalues --- 0.01257 0.01506 0.01632 0.01705 0.01830 Eigenvalues --- 0.01848 0.01883 0.02017 0.02086 0.02116 Eigenvalues --- 0.02125 0.02157 0.02174 0.02184 0.02191 Eigenvalues --- 0.02199 0.02225 0.02226 0.02247 0.02257 Eigenvalues --- 0.02259 0.02285 0.02295 0.02322 0.02358 Eigenvalues --- 0.02495 0.02534 0.02556 0.02891 0.03624 Eigenvalues --- 0.05256 0.05589 0.05676 0.06851 0.07293 Eigenvalues --- 0.08072 0.08165 0.09287 0.12671 0.13122 Eigenvalues --- 0.15745 0.15800 0.15964 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16013 0.16037 0.16074 Eigenvalues --- 0.16347 0.16986 0.20063 0.22015 0.22361 Eigenvalues --- 0.22805 0.22997 0.23301 0.23631 0.23715 Eigenvalues --- 0.23923 0.24304 0.24626 0.24942 0.24967 Eigenvalues --- 0.25012 0.25159 0.25862 0.25975 0.26472 Eigenvalues --- 0.27651 0.28886 0.29907 0.33913 0.34772 Eigenvalues --- 0.34910 0.35429 0.35501 0.35637 0.35800 Eigenvalues --- 0.35866 0.35886 0.35961 0.35993 0.36108 Eigenvalues --- 0.36323 0.36439 0.36864 0.37132 0.39269 Eigenvalues --- 0.40729 0.41265 0.41933 0.42249 0.42927 Eigenvalues --- 0.44314 0.44868 0.45075 0.46092 0.46248 Eigenvalues --- 0.46708 0.47255 0.47285 0.47532 0.49098 Eigenvalues --- 0.49151 0.51091 0.52325 0.52565 0.53271 Eigenvalues --- 0.54111 0.54175 0.54767 0.56318 0.56953 Eigenvalues --- 0.61209 0.67038 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.68848259D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.42914 -1.42914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047721 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34470 -0.00001 -0.00004 -0.00001 -0.00005 3.34465 R2 3.19466 -0.00000 -0.00003 0.00001 -0.00002 3.19464 R3 2.53710 0.00000 0.00001 0.00000 0.00001 2.53712 R4 2.57789 -0.00001 -0.00002 -0.00001 -0.00003 2.57786 R5 1.82269 0.00001 0.00003 -0.00000 0.00003 1.82272 R6 2.66412 -0.00001 -0.00002 -0.00001 -0.00002 2.66410 R7 2.56534 -0.00000 0.00001 -0.00001 -0.00000 2.56534 R8 2.48620 0.00000 0.00001 0.00000 0.00001 2.48621 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48833 0.00000 -0.00000 0.00001 0.00000 2.48833 R11 2.54315 -0.00000 -0.00002 0.00000 -0.00001 2.54314 R12 2.71691 0.00000 -0.00001 0.00001 0.00000 2.71691 R13 2.52404 0.00000 0.00000 0.00000 0.00000 2.52404 R14 2.53392 0.00000 -0.00001 0.00001 0.00000 2.53392 R15 2.18964 -0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00001 -0.00000 0.00001 2.03524 R17 2.03346 0.00000 0.00002 -0.00001 0.00001 2.03348 R18 2.91660 0.00000 -0.00002 0.00002 0.00001 2.91661 R19 2.04773 0.00000 0.00002 -0.00001 0.00001 2.04774 R20 2.05708 0.00000 0.00001 -0.00000 0.00001 2.05709 R21 2.95460 0.00001 -0.00003 0.00002 -0.00001 2.95460 R22 2.77493 -0.00000 -0.00001 -0.00000 -0.00001 2.77491 R23 2.63481 0.00000 0.00001 0.00000 0.00001 2.63482 R24 2.62754 -0.00000 0.00000 0.00001 0.00001 2.62755 R25 2.61396 -0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03919 0.00000 0.00001 -0.00000 0.00001 2.03920 R27 2.63641 -0.00000 -0.00002 0.00001 -0.00001 2.63640 R28 2.59349 -0.00000 -0.00001 -0.00000 -0.00001 2.59348 R29 2.04936 0.00000 0.00001 -0.00000 0.00001 2.04936 R30 2.57005 0.00000 0.00001 -0.00000 0.00001 2.57006 R31 2.61349 0.00000 0.00000 0.00000 0.00000 2.61349 R32 2.04183 0.00000 0.00001 -0.00000 0.00001 2.04184 R33 2.63194 0.00000 0.00001 -0.00000 0.00001 2.63195 R34 2.03515 0.00000 0.00001 -0.00001 0.00001 2.03516 R35 2.77467 -0.00000 -0.00002 0.00001 -0.00001 2.77466 R36 2.64016 -0.00000 -0.00001 0.00001 -0.00000 2.64015 R37 2.64118 -0.00000 -0.00001 0.00000 -0.00001 2.64117 R38 2.61165 -0.00000 0.00000 -0.00000 0.00000 2.61165 R39 2.04222 0.00000 0.00001 -0.00001 0.00001 2.04223 R40 2.64088 -0.00000 -0.00001 0.00000 -0.00001 2.64087 R41 2.04102 0.00000 0.00001 -0.00000 0.00001 2.04102 R42 2.64124 -0.00000 -0.00001 0.00000 -0.00001 2.64123 R43 2.69882 0.00000 0.00002 -0.00000 0.00002 2.69883 R44 2.61111 0.00000 0.00001 -0.00000 0.00001 2.61112 R45 2.04126 0.00000 0.00001 -0.00000 0.00001 2.04126 R46 2.04055 0.00000 0.00001 -0.00000 0.00001 2.04055 A1 1.55281 0.00000 -0.00000 0.00001 0.00000 1.55282 A2 1.89899 0.00000 -0.00000 0.00001 0.00001 1.89900 A3 1.78824 0.00000 0.00002 -0.00002 0.00000 1.78824 A4 1.78382 0.00000 -0.00001 0.00001 0.00000 1.78383 A5 1.91517 -0.00000 0.00003 -0.00002 0.00001 1.91518 A6 2.10254 0.00000 0.00001 0.00001 0.00002 2.10256 A7 2.25671 -0.00000 -0.00004 0.00000 -0.00004 2.25667 A8 1.95904 -0.00000 -0.00002 0.00001 -0.00001 1.95902 A9 2.01209 -0.00000 -0.00001 0.00001 -0.00000 2.01208 A10 2.15001 -0.00000 -0.00000 -0.00001 -0.00001 2.15000 A11 2.12106 0.00000 0.00001 0.00000 0.00001 2.12108 A12 1.92528 0.00000 -0.00003 0.00002 -0.00001 1.92528 A13 2.21873 -0.00000 0.00002 -0.00001 0.00000 2.21873 A14 2.13917 0.00000 0.00001 -0.00001 0.00000 2.13918 A15 1.93468 0.00000 -0.00004 0.00003 -0.00001 1.93467 A16 1.87746 0.00000 0.00004 -0.00001 0.00004 1.87750 A17 1.91926 -0.00000 -0.00006 0.00001 -0.00005 1.91921 A18 1.92550 -0.00000 0.00003 -0.00000 0.00003 1.92553 A19 1.88572 -0.00000 0.00000 -0.00001 -0.00001 1.88571 A20 1.92154 0.00000 0.00002 -0.00001 0.00001 1.92155 A21 1.83262 0.00000 -0.00001 0.00002 0.00001 1.83263 A22 1.94267 -0.00000 0.00001 -0.00001 -0.00000 1.94267 A23 1.95924 0.00000 0.00004 -0.00002 0.00002 1.95926 A24 1.91501 0.00000 0.00001 0.00002 0.00003 1.91504 A25 1.97121 -0.00000 -0.00001 0.00001 -0.00001 1.97120 A26 1.84503 -0.00000 -0.00003 -0.00002 -0.00005 1.84498 A27 2.09275 -0.00000 0.00003 -0.00001 0.00002 2.09277 A28 2.11303 0.00000 -0.00002 0.00001 -0.00000 2.11302 A29 2.07332 0.00000 -0.00002 0.00000 -0.00001 2.07330 A30 2.07572 -0.00000 -0.00000 -0.00000 -0.00000 2.07572 A31 2.13463 0.00000 0.00003 0.00000 0.00004 2.13467 A32 2.07027 -0.00000 -0.00003 -0.00000 -0.00003 2.07024 A33 2.06703 -0.00000 -0.00000 -0.00001 -0.00001 2.06702 A34 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12442 0.00000 0.00001 -0.00000 0.00001 2.12443 A36 2.05510 -0.00000 -0.00000 -0.00000 -0.00001 2.05509 A37 2.07266 0.00000 0.00001 0.00000 0.00001 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11989 0.00000 -0.00001 0.00000 -0.00000 2.11989 A40 2.05783 0.00000 -0.00001 0.00001 -0.00000 2.05783 A41 2.11239 -0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11144 -0.00000 0.00001 -0.00001 0.00000 2.11144 A43 2.22932 -0.00000 0.00000 -0.00000 0.00000 2.22932 A44 2.04364 0.00000 0.00001 -0.00000 0.00001 2.04365 A45 2.01002 0.00000 -0.00002 0.00000 -0.00001 2.01000 A46 1.96617 0.00000 0.00002 -0.00001 0.00002 1.96618 A47 2.19188 -0.00000 -0.00000 0.00000 -0.00000 2.19188 A48 2.12395 0.00000 -0.00002 0.00001 -0.00001 2.12394 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10252 -0.00000 -0.00001 -0.00000 -0.00002 2.10251 A51 2.23322 0.00000 0.00001 0.00001 0.00002 2.23324 A52 1.99932 -0.00000 -0.00000 -0.00001 -0.00001 1.99931 A53 2.09299 -0.00000 -0.00001 0.00000 -0.00001 2.09298 A54 2.19081 0.00000 0.00001 0.00000 0.00002 2.19082 A55 2.12255 -0.00000 -0.00001 0.00000 -0.00001 2.12254 A56 2.08039 0.00000 0.00001 0.00000 0.00001 2.08040 A57 2.08024 -0.00000 0.00001 -0.00000 0.00000 2.08025 A58 2.10562 0.00000 -0.00001 0.00000 -0.00000 2.10562 A59 2.10422 -0.00000 -0.00000 0.00000 0.00000 2.10422 A60 2.07332 0.00000 0.00001 -0.00001 0.00000 2.07332 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 0.00000 0.00000 2.09145 A64 2.09508 -0.00000 0.00000 0.00000 0.00000 2.09508 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09566 A67 2.09037 0.00000 -0.00000 -0.00000 -0.00000 2.09036 A68 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10183 0.00000 0.00000 -0.00000 0.00000 2.10183 A70 2.10512 -0.00000 -0.00000 0.00000 -0.00000 2.10512 A71 2.07546 0.00000 0.00000 0.00000 0.00001 2.07547 A72 2.10260 0.00000 -0.00000 -0.00000 -0.00000 2.10260 A73 3.14035 -0.00000 -0.00006 0.00002 -0.00003 3.14032 A74 3.14143 -0.00001 0.00034 -0.00070 -0.00037 3.14106 D1 -0.00320 -0.00000 -0.00003 -0.00002 -0.00005 -0.00325 D2 3.08636 0.00000 0.00001 0.00001 0.00002 3.08638 D3 -0.00256 0.00000 0.00005 0.00001 0.00006 -0.00250 D4 3.12972 0.00000 0.00007 0.00002 0.00009 3.12981 D5 -2.86439 -0.00000 0.00024 0.00005 0.00030 -2.86410 D6 -0.79350 0.00000 0.00025 0.00008 0.00034 -0.79316 D7 1.27077 -0.00000 0.00024 0.00005 0.00029 1.27106 D8 0.00410 0.00000 0.00009 -0.00004 0.00005 0.00416 D9 3.13870 0.00000 -0.00003 0.00003 -0.00000 3.13870 D10 -0.01318 -0.00000 -0.00005 -0.00001 -0.00006 -0.01324 D11 3.12997 0.00000 -0.00005 0.00003 -0.00001 3.12996 D12 -0.01433 -0.00000 0.00006 -0.00007 -0.00001 -0.01435 D13 -3.02681 0.00000 0.00012 -0.00003 0.00009 -3.02672 D14 0.00634 -0.00000 -0.00010 0.00007 -0.00003 0.00631 D15 -3.12838 0.00000 0.00002 0.00001 0.00003 -3.12836 D16 0.01824 0.00000 -0.00001 0.00006 0.00005 0.01829 D17 -3.12482 -0.00000 -0.00001 0.00001 0.00000 -3.12482 D18 3.01592 0.00000 -0.00006 0.00000 -0.00006 3.01586 D19 -0.12714 -0.00000 -0.00006 -0.00004 -0.00010 -0.12725 D20 1.74035 -0.00000 -0.00005 -0.00007 -0.00012 1.74023 D21 -0.36614 -0.00000 -0.00009 -0.00008 -0.00017 -0.36631 D22 -2.45880 -0.00000 -0.00011 -0.00006 -0.00018 -2.45898 D23 -1.24397 0.00000 0.00001 -0.00001 -0.00000 -1.24397 D24 2.93273 0.00000 -0.00004 -0.00002 -0.00005 2.93267 D25 0.84006 0.00000 -0.00005 -0.00001 -0.00006 0.84001 D26 0.00829 0.00000 -0.00000 0.00002 0.00002 0.00831 D27 -3.08357 -0.00000 -0.00004 -0.00000 -0.00004 -3.08362 D28 -0.01049 0.00000 0.00004 -0.00002 0.00003 -0.01047 D29 -3.14075 -0.00000 -0.00002 -0.00001 -0.00002 -3.14077 D30 1.21061 -0.00000 -0.00000 0.00002 0.00001 1.21062 D31 -0.87882 -0.00000 -0.00001 0.00000 -0.00001 -0.87883 D32 -2.93227 -0.00000 0.00003 0.00001 0.00004 -2.93223 D33 -2.99481 -0.00000 0.00005 0.00002 0.00007 -2.99474 D34 1.19896 0.00000 0.00004 0.00001 0.00005 1.19900 D35 -0.85450 0.00000 0.00008 0.00001 0.00009 -0.85440 D36 -0.89345 0.00000 0.00009 -0.00000 0.00009 -0.89336 D37 -2.98287 0.00000 0.00008 -0.00001 0.00007 -2.98280 D38 1.24686 0.00000 0.00013 -0.00001 0.00012 1.24698 D39 -0.07136 -0.00000 -0.00008 0.00004 -0.00004 -0.07140 D40 -3.11469 -0.00000 -0.00005 0.00001 -0.00004 -3.11473 D41 1.94942 0.00000 -0.00008 0.00007 -0.00000 1.94942 D42 -1.09390 0.00000 -0.00005 0.00004 -0.00000 -1.09390 D43 -2.20317 -0.00000 -0.00010 0.00008 -0.00002 -2.20320 D44 1.03669 -0.00000 -0.00008 0.00005 -0.00003 1.03666 D45 0.08905 -0.00000 -0.00024 -0.00004 -0.00028 0.08877 D46 -3.02908 0.00000 -0.00022 -0.00002 -0.00024 -3.02932 D47 -1.97890 -0.00000 -0.00025 -0.00006 -0.00030 -1.97920 D48 1.18616 -0.00000 -0.00022 -0.00004 -0.00026 1.18589 D49 2.21019 -0.00000 -0.00023 -0.00007 -0.00031 2.20989 D50 -0.90794 -0.00000 -0.00021 -0.00005 -0.00026 -0.90820 D51 -3.07552 -0.00000 -0.00005 -0.00000 -0.00006 -3.07558 D52 -0.01181 -0.00000 -0.00006 -0.00001 -0.00007 -0.01188 D53 -0.02997 0.00000 -0.00008 0.00003 -0.00005 -0.03002 D54 3.03374 -0.00000 -0.00008 0.00002 -0.00007 3.03368 D55 0.05181 -0.00000 0.00012 -0.00001 0.00011 0.05191 D56 3.13465 0.00000 0.00006 0.00006 0.00012 3.13477 D57 -2.99259 -0.00000 0.00015 -0.00004 0.00010 -2.99249 D58 0.09026 0.00000 0.00008 0.00003 0.00011 0.09037 D59 3.14023 0.00000 -0.00011 0.00005 -0.00006 3.14017 D60 -0.06905 -0.00000 0.00002 -0.00006 -0.00004 -0.06908 D61 0.07361 0.00000 -0.00011 0.00006 -0.00005 0.07356 D62 -3.13566 -0.00000 0.00002 -0.00004 -0.00003 -3.13569 D63 -3.10282 -0.00000 0.00018 -0.00009 0.00009 -3.10273 D64 0.10900 0.00000 0.00012 -0.00002 0.00011 0.10911 D65 0.10731 0.00000 0.00005 0.00002 0.00007 0.10738 D66 -2.96405 0.00000 -0.00001 0.00009 0.00008 -2.96396 D67 -0.04637 0.00000 -0.00004 0.00004 -0.00000 -0.04637 D68 3.02150 -0.00000 0.00001 -0.00003 -0.00002 3.02148 D69 3.02937 -0.00000 -0.00009 0.00001 -0.00007 3.02929 D70 -0.05164 -0.00000 -0.00002 -0.00006 -0.00009 -0.05172 D71 0.09377 0.00000 -0.00007 0.00003 -0.00004 0.09373 D72 -3.10427 0.00000 -0.00002 0.00006 0.00004 -3.10423 D73 -3.07090 -0.00000 -0.00009 0.00001 -0.00008 -3.07098 D74 0.01425 0.00000 -0.00004 0.00004 -0.00001 0.01424 D75 0.00798 -0.00000 -0.00007 0.00000 -0.00006 0.00792 D76 3.13750 -0.00000 -0.00000 -0.00001 -0.00001 3.13749 D77 -3.12343 -0.00000 -0.00008 -0.00001 -0.00009 -3.12353 D78 0.00608 -0.00000 -0.00002 -0.00002 -0.00004 0.00604 D79 -3.05713 -0.00000 -0.00027 -0.00017 -0.00045 -3.05758 D80 0.08418 -0.00000 -0.00027 -0.00017 -0.00043 0.08375 D81 0.09713 -0.00000 -0.00034 -0.00016 -0.00050 0.09663 D82 -3.04474 -0.00000 -0.00033 -0.00016 -0.00049 -3.04523 D83 -3.13839 -0.00000 -0.00001 0.00000 -0.00001 -3.13840 D84 0.01079 -0.00000 -0.00003 -0.00001 -0.00004 0.01075 D85 0.00348 -0.00000 -0.00002 -0.00000 -0.00002 0.00346 D86 -3.13052 -0.00000 -0.00004 -0.00002 -0.00006 -3.13058 D87 3.13863 0.00000 0.00001 -0.00000 0.00001 3.13863 D88 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00323 0.00000 0.00002 0.00000 0.00002 -0.00322 D90 3.13950 0.00000 0.00001 0.00001 0.00002 3.13951 D91 -0.00126 -0.00000 0.00001 -0.00001 0.00001 -0.00126 D92 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D93 3.13287 0.00000 0.00003 0.00001 0.00004 3.13291 D94 -0.00611 0.00000 0.00002 0.00002 0.00003 -0.00608 D95 -0.00124 0.00000 -0.00000 0.00001 0.00001 -0.00123 D96 3.14156 0.00000 -0.00002 0.00003 0.00001 3.14158 D97 3.13776 0.00000 0.00001 0.00001 0.00002 3.13778 D98 -0.00262 0.00000 -0.00000 0.00002 0.00002 -0.00260 D99 0.00148 -0.00000 0.00000 -0.00002 -0.00001 0.00146 D100 -3.14096 -0.00000 -0.00000 -0.00000 -0.00001 -3.14096 D101 -3.14133 -0.00000 0.00002 -0.00003 -0.00001 -3.14134 D102 -0.00058 -0.00000 0.00001 -0.00002 -0.00001 -0.00059 D103 0.00078 0.00000 -0.00001 0.00001 -0.00000 0.00078 D104 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D105 -3.13996 -0.00000 -0.00001 -0.00000 -0.00001 -3.13997 D106 0.00047 -0.00000 0.00000 -0.00001 -0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002619 0.000006 NO RMS Displacement 0.000477 0.000004 NO Predicted change in Energy=-6.599629D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229119 5.329675 7.763413 2 9 0 -0.201821 7.356113 1.467326 3 9 0 3.056772 10.102727 4.835583 4 8 0 2.795729 5.892596 5.092472 5 1 0 1.848356 5.714730 5.058008 6 7 0 4.823028 6.250066 1.485406 7 7 0 4.793826 8.246250 2.542796 8 7 0 4.713209 7.232756 3.433077 9 7 0 1.924693 7.702294 8.771212 10 7 0 -0.168545 9.200619 15.905311 11 6 0 4.861945 7.604032 1.395278 12 6 0 4.718674 6.054813 2.782291 13 6 0 4.478774 7.502623 4.825656 14 6 0 2.993551 7.285369 5.184829 15 6 0 2.087183 8.056414 4.170661 16 6 0 1.292340 7.347825 3.270569 17 6 0 0.558830 8.048525 2.330173 18 6 0 0.531041 9.443253 2.312115 19 6 0 1.359276 10.110139 3.179753 20 6 0 2.142849 9.441950 4.068109 21 6 0 2.642566 7.810292 6.510547 22 6 0 2.259507 7.094294 7.630055 23 6 0 1.763681 5.490396 9.380640 24 6 0 1.654424 6.828387 9.751640 25 6 0 1.266058 7.316164 11.080968 26 6 0 1.073060 6.442538 12.154020 27 6 0 0.703889 6.923188 13.396068 28 6 0 0.522957 8.296332 13.582391 29 6 0 0.716539 9.178637 12.515821 30 6 0 1.085305 8.688015 11.277872 31 6 0 0.141456 8.796360 14.864605 32 1 0 4.948954 8.130307 0.459649 33 1 0 4.647056 5.110479 3.293200 34 1 0 1.282516 6.269361 3.234858 35 1 0 -0.184138 9.942515 1.667642 36 1 0 2.662247 8.883305 6.635954 37 1 0 1.582299 4.618263 9.985890 38 1 0 1.216683 5.378719 12.029216 39 1 0 0.556836 6.244741 14.223486 40 1 0 0.576218 10.239343 12.664218 41 1 0 1.237528 9.359407 10.445972 42 1 0 4.764585 8.531082 5.012241 43 1 0 5.075944 6.831110 5.440007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046746 0.000000 3 F 5.660320 5.432078 0.000000 4 O 2.787805 4.926344 4.226031 0.000000 5 H 2.759069 4.448636 4.556781 0.964541 0.000000 6 N 6.854842 5.145170 5.402438 4.153149 4.679609 7 N 6.506840 5.187048 3.423556 4.004113 4.627167 8 N 5.342680 5.294989 3.598269 2.868161 3.626594 9 N 2.595699 7.615028 4.746878 4.191282 4.212377 10 N 9.328639 14.555368 11.565265 11.689629 11.570795 11 C 7.256556 5.070343 4.619288 4.568096 5.105562 12 C 5.615629 5.256784 4.833584 3.010144 3.678759 13 C 4.291045 5.762623 2.963567 2.344359 3.188988 14 C 3.325386 4.902574 2.839626 1.409780 1.947938 15 C 4.512551 3.610815 2.360004 2.456396 2.515533 16 C 5.013594 2.341853 3.626564 2.774382 2.484168 17 C 6.300961 1.342583 4.091031 4.157167 3.814520 18 C 7.037162 2.367891 3.630718 5.046420 4.814264 19 C 6.679776 3.599179 2.371354 4.848666 4.804859 20 C 5.529333 4.075815 1.364146 3.751465 3.867660 21 C 2.809639 5.807831 2.869203 2.389969 2.670583 22 C 1.769912 6.641229 4.182747 2.858486 2.947485 23 C 1.690528 8.364487 6.603274 4.428913 4.329277 24 C 2.555280 8.506116 6.070873 4.887344 4.827838 25 C 3.984945 9.725141 7.069400 6.342596 6.259369 26 C 4.674651 10.801175 8.419716 7.289410 7.175247 27 C 6.049166 11.970907 9.430134 8.624826 8.502553 28 C 6.750744 12.173090 9.283853 9.111651 9.004802 29 C 6.299824 11.235400 8.081874 8.380168 8.300520 30 C 4.993813 9.983860 6.884125 6.999935 6.936092 31 C 8.173321 13.478845 10.525538 10.534306 10.420139 32 H 8.281667 5.305211 5.159418 5.577345 6.049266 33 H 5.086971 5.646972 5.461729 2.697499 3.363390 34 H 4.720898 2.551168 4.517189 2.425385 1.987880 35 H 8.016266 2.594209 4.534866 6.083659 5.787900 36 H 3.753272 6.103271 2.209972 3.368159 3.632107 37 H 2.421546 9.123861 7.666751 5.200180 5.055397 38 H 4.384576 10.838624 8.800599 7.132733 7.007828 39 H 6.735459 12.826937 10.453059 9.408085 9.271187 40 H 7.131255 11.588302 8.213363 9.008428 8.941190 41 H 4.941469 9.311338 5.944631 6.565572 6.533524 42 H 4.924077 6.213868 2.327639 3.293089 4.054420 43 H 3.969501 6.626661 3.891768 2.490175 3.436503 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184299 1.351395 0.000000 9 N 7.974477 6.879024 6.040858 0.000000 10 N 15.542047 14.286103 13.537379 7.584325 0.000000 11 C 1.357520 1.316770 2.076678 7.939868 15.440077 12 C 1.315646 2.205765 1.345772 6.810852 14.352514 13 C 3.583948 2.421505 1.437729 4.704318 12.134229 14 C 4.254946 3.338356 2.455326 3.765425 11.340008 15 C 4.237727 3.164158 2.849290 4.617020 12.004146 16 C 4.105805 3.687441 3.426659 5.548206 12.853160 17 C 4.704410 4.244938 4.375013 6.593363 13.643341 18 C 5.413043 4.433663 4.861418 6.833238 13.613349 19 C 5.456056 3.959284 4.426327 6.114068 12.849175 20 C 4.903248 3.283894 3.448268 5.019280 12.063173 21 C 5.695679 4.534426 3.753921 2.374366 9.904391 22 C 6.711265 5.799136 4.863584 1.335666 8.877607 23 C 8.501260 7.970735 6.863602 2.299962 7.750522 24 C 8.871591 7.989594 7.031636 1.340895 6.842395 25 C 10.288994 9.284965 8.389281 2.432667 5.374342 26 C 11.310112 10.462940 9.483142 3.708862 4.818794 27 C 12.620787 11.673542 10.743913 4.846304 3.499162 28 C 13.000572 11.837039 11.031681 5.046305 2.586864 29 C 12.128884 10.814566 10.112173 4.202537 3.503213 30 C 10.761345 9.499991 8.764717 2.821269 4.821628 31 C 14.401517 13.182342 12.410706 6.442543 1.158704 32 H 2.145540 2.092131 3.114876 8.855023 16.306528 33 H 2.144235 3.227647 2.127910 6.643597 14.106191 34 H 3.949200 4.088562 3.568904 5.754729 13.085802 35 H 6.224074 5.331354 5.868864 7.741218 14.256994 36 H 6.175035 4.658691 4.145983 2.549137 9.697167 37 H 9.242474 8.881207 7.718647 3.332255 7.687847 38 H 11.177518 10.536169 9.463443 4.063849 5.616929 39 H 13.433506 12.585572 11.605366 5.807132 3.477345 40 H 12.606171 11.144676 10.553114 4.838439 3.484007 41 H 10.139801 8.737652 8.110715 2.454188 5.639737 42 H 4.200596 2.485989 2.045006 4.783486 11.976770 43 H 4.005053 3.236671 2.078621 4.667577 11.943275 11 12 13 14 15 11 C 0.000000 12 C 2.084324 0.000000 13 C 3.453201 2.515760 0.000000 14 C 4.237114 3.203515 1.543403 0.000000 15 C 3.950532 3.585906 2.540750 1.563505 0.000000 16 C 4.040351 3.694598 3.549031 2.561720 1.394288 17 C 4.425879 4.635040 4.678825 3.828751 2.392346 18 C 4.793751 5.407297 5.066412 4.355790 2.792686 19 C 4.661932 5.281023 4.386275 3.830211 2.393645 20 C 4.232665 4.445323 3.129123 2.573247 1.390441 21 C 5.579799 4.614306 2.511011 1.468421 2.417456 22 C 6.775320 5.534333 3.599518 2.560168 3.594826 23 C 8.822284 7.251811 5.671743 4.726451 5.816612 24 C 8.984353 7.652442 5.718117 4.780989 5.730851 25 C 10.335659 9.076321 7.034574 6.144073 6.998182 26 C 11.465393 10.063307 8.150312 7.277931 8.207744 27 C 12.718959 11.380898 9.382828 8.532185 9.397118 28 C 12.954992 11.801297 9.641518 8.811636 9.543848 29 C 11.972061 10.978022 8.723650 7.906497 8.531104 30 C 10.635021 9.607810 7.385924 6.537124 7.205215 31 C 14.322271 13.207927 11.012111 10.203706 10.894669 32 H 1.077005 3.123359 4.435885 5.183131 4.686875 33 H 3.141033 1.076069 2.845891 3.323024 4.000177 34 H 4.240013 3.472467 3.777253 2.786090 2.171814 35 H 5.568271 6.355646 6.137497 5.434035 3.870579 36 H 5.825795 5.203843 2.912598 2.183787 2.663103 37 H 9.667962 7.987012 6.583093 5.670562 6.774413 38 H 11.459519 9.910937 8.188008 7.323811 8.347737 39 H 13.599431 12.176120 10.260753 9.419013 10.328766 40 H 12.341042 11.503161 9.174019 8.397066 8.898803 41 H 9.906200 9.042717 6.748427 5.921561 6.465233 42 H 3.735146 3.332670 1.083618 2.172130 2.846409 43 H 4.123474 2.791727 1.088563 2.146585 3.470634 16 17 18 19 20 16 C 0.000000 17 C 1.383243 0.000000 18 C 2.426732 1.395122 0.000000 19 C 2.764617 2.369125 1.372409 0.000000 20 C 2.396830 2.733344 2.383578 1.360015 0.000000 21 C 3.540401 4.676990 4.975131 4.246213 2.979518 22 C 4.472674 5.647265 6.065121 5.450773 4.267617 23 C 6.403528 7.596365 8.191979 7.743163 6.631857 24 C 6.511927 7.600476 7.965303 7.351647 6.274695 25 C 7.810507 8.809820 9.053040 8.381180 7.380238 26 C 8.932152 9.967527 10.303455 9.699005 8.690390 27 C 10.151469 11.123913 11.368141 10.721907 9.768602 28 C 10.383896 11.255003 11.328487 10.592649 9.718953 29 C 9.442356 10.249363 10.208822 9.404413 8.571320 30 C 8.121322 8.985957 9.014565 8.226605 7.325810 31 C 11.740718 12.563656 12.575185 11.821374 10.999395 32 H 4.678074 4.772707 4.967233 4.919805 4.755588 33 H 4.032412 5.125732 6.056157 5.984895 5.062922 34 H 1.079100 2.123111 3.389655 3.841941 3.391136 35 H 3.388478 2.139661 1.084476 2.167188 3.380484 36 H 3.944637 4.864254 4.852955 3.892067 2.678747 37 H 7.254661 8.451282 9.125376 8.748368 7.655214 38 H 8.977583 10.081273 10.555217 10.035919 8.985925 39 H 11.032866 12.029319 12.333365 11.728139 10.764258 40 H 9.854661 10.563733 10.382766 9.517613 8.774010 41 H 7.452240 8.248954 8.164912 7.305913 6.442326 42 H 4.060788 5.011459 5.103492 4.177028 2.931649 43 H 4.391937 5.617605 6.104355 5.447422 4.159524 21 22 23 24 25 21 C 0.000000 22 C 1.382999 0.000000 23 C 3.793651 2.425465 0.000000 24 C 3.527782 2.222151 1.392767 0.000000 25 C 4.798717 3.597911 2.544047 1.468287 0.000000 26 C 6.015222 4.722150 3.012503 2.501659 1.397109 27 C 7.208039 5.974624 4.393144 3.767540 2.414571 28 C 7.398646 6.315917 5.202633 4.255554 2.787481 29 C 6.453314 5.531360 4.952675 3.747532 2.414452 30 C 5.091449 4.150333 3.779478 2.472144 1.397647 31 C 8.776000 7.727994 6.605671 5.683696 4.215641 32 H 6.483456 7.727947 9.833574 9.944346 11.271156 33 H 4.653847 5.333313 6.746489 7.322466 8.771860 34 H 3.867084 4.577421 6.213609 6.551280 7.915649 35 H 5.999197 7.045150 9.116233 8.856022 9.879852 36 H 1.080496 2.085904 4.455621 3.865992 4.915630 37 H 4.836447 3.484149 1.076960 2.223673 2.928800 38 H 6.196886 4.835628 2.706776 2.735052 2.157616 39 H 8.141907 6.862518 5.047640 4.641416 3.395050 40 H 6.930927 6.169893 5.894442 4.613053 3.395222 41 H 4.456621 3.755605 4.047347 2.657435 2.139831 42 H 2.695815 3.897784 6.110164 5.918967 7.109512 43 H 2.833051 3.577414 5.319510 5.504270 6.824291 26 27 28 29 30 26 C 0.000000 27 C 1.382025 0.000000 28 C 2.404041 1.397490 0.000000 29 C 2.782848 2.421166 1.397679 0.000000 30 C 2.410385 2.783316 2.404259 1.381744 0.000000 31 C 3.708859 2.445753 1.428161 2.448192 3.710424 32 H 12.435009 13.668528 13.850032 12.820437 11.500990 33 H 9.646863 10.995564 11.533660 10.819224 9.446683 34 H 8.923302 10.198651 10.571518 9.742714 8.401122 35 H 11.126298 12.143348 12.048699 10.912273 9.774547 36 H 6.239545 7.305913 7.292057 6.200471 4.906352 37 H 2.878905 4.208753 5.252163 5.286501 4.298732 38 H 1.080701 2.125236 3.377288 3.863457 3.396059 39 H 2.142031 1.080063 2.149692 3.398436 3.863355 40 H 3.863014 3.398350 2.149690 1.080189 2.141902 41 H 3.384170 3.863030 3.387900 2.142050 1.079813 42 H 8.306286 9.453207 9.565249 8.550422 7.267727 43 H 7.826368 9.078670 9.443251 8.636112 7.311221 31 32 33 34 35 31 C 0.000000 32 H 15.200606 0.000000 33 H 12.953130 4.152049 0.000000 34 H 11.955700 4.960612 3.559009 0.000000 35 H 13.250642 5.576018 7.023635 4.254328 0.000000 36 H 8.606547 6.628935 5.417351 4.505976 5.823054 37 H 6.582886 10.696639 7.377473 6.956466 10.033005 38 H 4.569006 12.464187 9.389217 8.839587 11.408451 39 H 2.663520 14.570149 11.725511 11.012590 13.109988 40 H 2.667006 13.134700 11.432101 10.255361 11.026828 41 H 4.587234 10.724366 8.991130 7.845418 8.911803 42 H 10.886357 4.573916 3.830070 4.516556 6.137454 43 H 10.818245 5.148593 2.784475 4.423612 7.181925 36 37 38 39 40 36 H 0.000000 37 H 5.529823 0.000000 38 H 6.592348 2.210690 0.000000 39 H 8.304542 4.653410 2.449533 0.000000 40 H 6.521527 6.307311 4.943590 4.288186 0.000000 41 H 4.095453 4.775875 4.284037 4.943085 2.476334 42 H 2.679613 7.083380 8.471301 10.381692 8.888944 43 H 3.386403 6.145510 7.773095 9.895234 9.168031 41 42 43 41 H 0.000000 42 H 6.530826 0.000000 43 H 6.795985 1.780402 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367770 0.0584597 0.0557276 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5465762111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5113268213 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000458 -0.000290 0.000168 Rot= 1.000000 0.000005 -0.000001 -0.000018 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3428 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2811 1299. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136431 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006401 0.000000936 -0.000001983 2 9 -0.000003343 0.000001020 0.000001804 3 9 0.000001617 0.000003057 0.000001705 4 8 -0.000004600 0.000008098 -0.000002550 5 1 0.000001487 0.000000527 0.000001542 6 7 -0.000007298 0.000000397 -0.000000753 7 7 -0.000003931 -0.000000739 0.000001482 8 7 0.000000529 0.000006131 0.000002072 9 7 -0.000001845 -0.000001983 0.000000301 10 7 0.000010672 0.000002113 0.000003356 11 6 0.000005443 -0.000006166 -0.000002212 12 6 0.000002406 -0.000001433 -0.000004374 13 6 0.000002007 -0.000000057 -0.000001269 14 6 0.000004282 -0.000015542 0.000007040 15 6 -0.000003979 0.000013520 -0.000006219 16 6 -0.000004280 -0.000005853 0.000001969 17 6 0.000003466 -0.000000814 -0.000002186 18 6 -0.000000810 0.000001350 -0.000002309 19 6 0.000000710 0.000001897 0.000003090 20 6 -0.000000807 -0.000004135 -0.000002340 21 6 -0.000001257 0.000003342 0.000000501 22 6 -0.000002873 0.000000045 -0.000004803 23 6 -0.000006460 -0.000000708 0.000007449 24 6 0.000004487 -0.000002216 -0.000002522 25 6 0.000000918 -0.000001037 0.000000808 26 6 -0.000002129 -0.000000513 0.000003490 27 6 0.000002527 -0.000003348 -0.000000153 28 6 0.000007922 0.000004258 0.000004853 29 6 0.000002704 -0.000000911 -0.000001194 30 6 0.000001065 0.000003344 0.000001467 31 6 -0.000015199 -0.000004302 -0.000006222 32 1 -0.000001333 -0.000000784 0.000000908 33 1 -0.000000358 0.000001203 -0.000002941 34 1 0.000000060 0.000002245 0.000000370 35 1 0.000000482 0.000000851 0.000001311 36 1 0.000001598 -0.000002652 -0.000001162 37 1 0.000000059 0.000001832 -0.000001557 38 1 -0.000001113 0.000002020 0.000000529 39 1 0.000001003 0.000000885 -0.000000193 40 1 0.000002080 -0.000000507 0.000000395 41 1 0.000000759 -0.000001044 0.000000914 42 1 -0.000001627 -0.000004399 -0.000002004 43 1 -0.000001443 0.000000073 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015542 RMS 0.000003845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016513 RMS 0.000002178 Search for a local minimum. Step number 13 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.72D-09 DEPred=-6.60D-09 R= 4.12D-01 Trust test= 4.12D-01 RLast= 1.45D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00211 0.00573 0.01016 0.01104 0.01234 Eigenvalues --- 0.01266 0.01516 0.01629 0.01698 0.01834 Eigenvalues --- 0.01850 0.01885 0.02077 0.02108 0.02118 Eigenvalues --- 0.02129 0.02174 0.02185 0.02188 0.02195 Eigenvalues --- 0.02224 0.02226 0.02247 0.02257 0.02259 Eigenvalues --- 0.02266 0.02292 0.02316 0.02357 0.02482 Eigenvalues --- 0.02530 0.02554 0.02638 0.03624 0.04619 Eigenvalues --- 0.05281 0.05583 0.05821 0.06830 0.07299 Eigenvalues --- 0.08099 0.08187 0.09303 0.12713 0.13133 Eigenvalues --- 0.15678 0.15829 0.15947 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16019 0.16025 0.16078 Eigenvalues --- 0.16382 0.16900 0.20023 0.21990 0.22181 Eigenvalues --- 0.22674 0.22971 0.23239 0.23644 0.23729 Eigenvalues --- 0.23946 0.24339 0.24546 0.24928 0.24947 Eigenvalues --- 0.25014 0.25120 0.25867 0.25962 0.26996 Eigenvalues --- 0.27579 0.29024 0.30166 0.34018 0.34861 Eigenvalues --- 0.34937 0.35427 0.35485 0.35670 0.35806 Eigenvalues --- 0.35865 0.35884 0.35959 0.35993 0.36193 Eigenvalues --- 0.36340 0.36478 0.36929 0.37793 0.39195 Eigenvalues --- 0.40631 0.41020 0.41654 0.42301 0.42947 Eigenvalues --- 0.44127 0.44658 0.45017 0.46094 0.46411 Eigenvalues --- 0.46695 0.47234 0.47288 0.47786 0.49174 Eigenvalues --- 0.49633 0.51026 0.52228 0.52587 0.53049 Eigenvalues --- 0.54005 0.54184 0.55046 0.56264 0.57007 Eigenvalues --- 0.61604 0.67291 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.30191243D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40616 -0.40616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029265 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00002 -0.00000 -0.00002 3.34463 R2 3.19464 0.00001 -0.00001 0.00001 -0.00000 3.19463 R3 2.53712 0.00000 0.00000 0.00000 0.00001 2.53712 R4 2.57786 0.00000 -0.00001 -0.00000 -0.00001 2.57785 R5 1.82272 -0.00000 0.00001 -0.00001 0.00000 1.82272 R6 2.66410 -0.00001 -0.00001 -0.00001 -0.00002 2.66408 R7 2.56534 -0.00000 -0.00000 -0.00000 -0.00000 2.56534 R8 2.48621 -0.00000 0.00001 0.00000 0.00001 2.48622 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48833 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54314 0.00000 -0.00001 0.00000 -0.00000 2.54314 R12 2.71691 0.00000 0.00000 0.00001 0.00001 2.71692 R13 2.52404 0.00000 0.00000 0.00000 0.00000 2.52405 R14 2.53392 0.00000 0.00000 0.00000 0.00001 2.53393 R15 2.18963 0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 0.00000 2.03524 R17 2.03348 -0.00000 0.00000 -0.00001 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00001 0.00001 2.91662 R19 2.04774 -0.00000 0.00000 -0.00001 -0.00000 2.04774 R20 2.05709 0.00000 0.00000 -0.00000 0.00000 2.05709 R21 2.95460 0.00001 -0.00000 0.00002 0.00002 2.95461 R22 2.77491 0.00000 -0.00001 -0.00000 -0.00001 2.77491 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62755 -0.00000 0.00000 -0.00000 0.00000 2.62756 R25 2.61395 -0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 0.00000 2.03920 R27 2.63640 0.00000 -0.00000 0.00001 0.00000 2.63640 R28 2.59348 0.00000 -0.00000 0.00000 -0.00000 2.59347 R29 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57006 -0.00000 0.00000 -0.00000 0.00000 2.57006 R31 2.61349 0.00000 0.00000 0.00000 0.00001 2.61350 R32 2.04184 -0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63195 -0.00000 0.00000 -0.00000 0.00000 2.63195 R34 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R35 2.77466 0.00001 -0.00000 0.00001 0.00000 2.77466 R36 2.64015 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64117 0.00000 -0.00000 0.00000 -0.00000 2.64117 R38 2.61165 -0.00000 0.00000 -0.00000 -0.00000 2.61165 R39 2.04223 -0.00000 0.00000 -0.00001 -0.00000 2.04223 R40 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R41 2.04102 -0.00000 0.00000 -0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00001 -0.00000 0.00000 2.69884 R44 2.61112 -0.00000 0.00000 -0.00000 0.00000 2.61112 R45 2.04126 -0.00000 0.00000 -0.00000 0.00000 2.04126 R46 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 A1 1.55282 0.00000 0.00000 0.00001 0.00001 1.55282 A2 1.89900 0.00000 0.00000 0.00000 0.00001 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91518 -0.00000 0.00000 -0.00001 -0.00001 1.91518 A6 2.10256 0.00000 0.00001 0.00001 0.00001 2.10257 A7 2.25667 0.00000 -0.00002 0.00000 -0.00002 2.25666 A8 1.95902 0.00000 -0.00001 0.00001 0.00000 1.95903 A9 2.01208 0.00000 -0.00000 0.00000 -0.00000 2.01208 A10 2.15000 -0.00000 -0.00000 0.00000 -0.00000 2.15000 A11 2.12108 -0.00000 0.00000 -0.00000 0.00000 2.12108 A12 1.92528 0.00000 -0.00000 0.00001 0.00001 1.92528 A13 2.21873 -0.00000 0.00000 -0.00001 -0.00001 2.21873 A14 2.13918 -0.00000 0.00000 -0.00000 0.00000 2.13918 A15 1.93467 0.00000 -0.00001 0.00001 0.00001 1.93468 A16 1.87750 -0.00000 0.00002 -0.00001 0.00000 1.87751 A17 1.91921 0.00000 -0.00002 0.00002 -0.00001 1.91920 A18 1.92553 -0.00000 0.00001 -0.00001 0.00000 1.92553 A19 1.88571 -0.00000 -0.00000 -0.00001 -0.00001 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83263 0.00000 0.00001 0.00001 0.00001 1.83264 A22 1.94267 -0.00000 -0.00000 -0.00000 -0.00000 1.94267 A23 1.95926 -0.00000 0.00001 0.00000 0.00001 1.95927 A24 1.91504 -0.00000 0.00001 0.00000 0.00001 1.91505 A25 1.97120 0.00000 -0.00000 0.00001 0.00000 1.97120 A26 1.84498 0.00000 -0.00002 -0.00001 -0.00003 1.84495 A27 2.09277 -0.00001 0.00001 -0.00001 -0.00000 2.09276 A28 2.11302 0.00001 -0.00000 0.00001 0.00000 2.11303 A29 2.07330 0.00000 -0.00001 0.00001 0.00000 2.07331 A30 2.07572 -0.00000 -0.00000 -0.00000 -0.00000 2.07572 A31 2.13467 -0.00000 0.00001 -0.00000 0.00001 2.13468 A32 2.07024 0.00000 -0.00001 0.00000 -0.00001 2.07023 A33 2.06702 0.00000 -0.00000 -0.00000 -0.00001 2.06702 A34 2.08976 0.00000 -0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 -0.00000 0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 -0.00000 -0.00000 2.15313 A39 2.11989 -0.00000 -0.00000 0.00000 0.00000 2.11989 A40 2.05783 0.00000 -0.00000 0.00001 0.00000 2.05783 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11144 -0.00000 0.00000 -0.00001 -0.00000 2.11143 A43 2.22932 0.00000 0.00000 0.00001 0.00001 2.22932 A44 2.04365 -0.00000 0.00001 -0.00001 -0.00000 2.04365 A45 2.01000 0.00000 -0.00001 0.00000 -0.00000 2.01000 A46 1.96618 -0.00000 0.00001 -0.00001 -0.00000 1.96618 A47 2.19188 0.00000 -0.00000 0.00001 0.00000 2.19188 A48 2.12394 0.00000 -0.00000 0.00000 -0.00000 2.12394 A49 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10251 0.00000 -0.00001 -0.00000 -0.00001 2.10250 A51 2.23324 0.00000 0.00001 0.00000 0.00001 2.23325 A52 1.99931 -0.00000 -0.00000 -0.00000 -0.00001 1.99931 A53 2.09298 0.00000 -0.00000 0.00000 -0.00000 2.09298 A54 2.19082 0.00000 0.00001 0.00000 0.00001 2.19083 A55 2.12254 0.00000 -0.00000 0.00001 0.00000 2.12254 A56 2.08040 -0.00000 0.00000 -0.00000 0.00000 2.08040 A57 2.08025 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A58 2.10562 0.00000 -0.00000 0.00000 0.00000 2.10562 A59 2.10422 -0.00000 0.00000 0.00000 0.00000 2.10422 A60 2.07332 -0.00000 0.00000 -0.00000 -0.00000 2.07332 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09508 -0.00000 0.00000 -0.00000 0.00000 2.09508 A65 2.09244 -0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09566 0.00000 -0.00000 0.00000 -0.00000 2.09566 A67 2.09036 0.00000 -0.00000 0.00000 -0.00000 2.09036 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A70 2.10512 0.00000 -0.00000 0.00000 0.00000 2.10512 A71 2.07547 -0.00000 0.00000 -0.00000 0.00000 2.07547 A72 2.10260 0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14032 0.00000 -0.00001 0.00002 0.00000 3.14032 A74 3.14106 0.00002 -0.00015 0.00053 0.00038 3.14144 D1 -0.00325 0.00000 -0.00002 0.00009 0.00007 -0.00318 D2 3.08638 0.00000 0.00001 0.00006 0.00007 3.08644 D3 -0.00250 -0.00000 0.00002 -0.00010 -0.00007 -0.00257 D4 3.12981 -0.00000 0.00003 -0.00002 0.00001 3.12982 D5 -2.86410 -0.00000 0.00012 0.00001 0.00013 -2.86397 D6 -0.79316 -0.00000 0.00014 0.00001 0.00015 -0.79301 D7 1.27106 -0.00000 0.00012 -0.00001 0.00011 1.27117 D8 0.00416 -0.00000 0.00002 -0.00009 -0.00007 0.00409 D9 3.13870 -0.00000 -0.00000 0.00000 -0.00000 3.13870 D10 -0.01324 0.00000 -0.00002 0.00007 0.00004 -0.01320 D11 3.12996 0.00000 -0.00001 0.00003 0.00003 3.12998 D12 -0.01435 -0.00000 -0.00000 -0.00003 -0.00003 -0.01438 D13 -3.02672 -0.00000 0.00004 -0.00001 0.00002 -3.02669 D14 0.00631 0.00000 -0.00001 0.00007 0.00006 0.00637 D15 -3.12836 -0.00000 0.00001 -0.00001 -0.00000 -3.12836 D16 0.01829 -0.00000 0.00002 -0.00003 -0.00001 0.01828 D17 -3.12482 -0.00000 0.00000 0.00000 0.00001 -3.12481 D18 3.01586 -0.00000 -0.00002 -0.00004 -0.00007 3.01579 D19 -0.12725 -0.00000 -0.00004 -0.00001 -0.00005 -0.12730 D20 1.74023 -0.00000 -0.00005 -0.00004 -0.00009 1.74014 D21 -0.36631 -0.00000 -0.00007 -0.00003 -0.00010 -0.36641 D22 -2.45898 -0.00000 -0.00007 -0.00003 -0.00010 -2.45908 D23 -1.24397 -0.00000 -0.00000 -0.00002 -0.00002 -1.24399 D24 2.93267 0.00000 -0.00002 -0.00001 -0.00003 2.93264 D25 0.84001 0.00000 -0.00002 -0.00001 -0.00003 0.83997 D26 0.00831 -0.00000 0.00001 -0.00006 -0.00005 0.00826 D27 -3.08362 -0.00000 -0.00002 -0.00003 -0.00005 -3.08366 D28 -0.01047 -0.00000 0.00001 -0.00001 -0.00000 -0.01047 D29 -3.14077 0.00000 -0.00001 0.00002 0.00001 -3.14076 D30 1.21062 0.00000 0.00000 0.00002 0.00003 1.21065 D31 -0.87883 0.00000 -0.00000 0.00002 0.00002 -0.87881 D32 -2.93223 0.00000 0.00001 0.00004 0.00005 -2.93218 D33 -2.99474 -0.00000 0.00003 0.00001 0.00004 -2.99470 D34 1.19900 0.00000 0.00002 0.00001 0.00003 1.19903 D35 -0.85440 0.00000 0.00004 0.00002 0.00006 -0.85434 D36 -0.89336 -0.00000 0.00004 -0.00000 0.00004 -0.89332 D37 -2.98280 -0.00000 0.00003 -0.00000 0.00003 -2.98278 D38 1.24698 -0.00000 0.00005 0.00001 0.00006 1.24704 D39 -0.07140 0.00000 -0.00001 0.00006 0.00004 -0.07136 D40 -3.11473 -0.00000 -0.00002 0.00003 0.00002 -3.11471 D41 1.94942 0.00000 -0.00000 0.00007 0.00007 1.94949 D42 -1.09390 0.00000 -0.00000 0.00004 0.00004 -1.09386 D43 -2.20320 0.00000 -0.00001 0.00006 0.00005 -2.20314 D44 1.03666 0.00000 -0.00001 0.00004 0.00003 1.03669 D45 0.08877 0.00000 -0.00011 0.00001 -0.00010 0.08867 D46 -3.02932 0.00000 -0.00010 0.00002 -0.00007 -3.02940 D47 -1.97920 -0.00000 -0.00012 -0.00000 -0.00013 -1.97933 D48 1.18589 -0.00000 -0.00011 0.00001 -0.00010 1.18579 D49 2.20989 -0.00000 -0.00012 0.00000 -0.00012 2.20976 D50 -0.90820 0.00000 -0.00011 0.00001 -0.00010 -0.90830 D51 -3.07558 0.00000 -0.00002 0.00000 -0.00002 -3.07560 D52 -0.01188 -0.00000 -0.00003 -0.00001 -0.00004 -0.01191 D53 -0.03002 0.00000 -0.00002 0.00002 0.00000 -0.03002 D54 3.03368 0.00000 -0.00003 0.00002 -0.00001 3.03367 D55 0.05191 -0.00000 0.00004 -0.00001 0.00003 0.05194 D56 3.13477 -0.00000 0.00005 0.00002 0.00007 3.13484 D57 -2.99249 -0.00000 0.00004 -0.00004 0.00000 -2.99248 D58 0.09037 -0.00000 0.00005 -0.00000 0.00004 0.09041 D59 3.14017 0.00000 -0.00002 0.00003 0.00000 3.14017 D60 -0.06908 -0.00000 -0.00002 -0.00002 -0.00004 -0.06912 D61 0.07356 0.00000 -0.00002 0.00004 0.00002 0.07358 D62 -3.13569 -0.00000 -0.00001 -0.00001 -0.00002 -3.13571 D63 -3.10273 -0.00000 0.00004 -0.00005 -0.00002 -3.10275 D64 0.10911 -0.00000 0.00004 -0.00002 0.00003 0.10913 D65 0.10738 -0.00000 0.00003 -0.00000 0.00003 0.10741 D66 -2.96396 0.00000 0.00003 0.00004 0.00007 -2.96389 D67 -0.04637 0.00000 -0.00000 0.00002 0.00002 -0.04635 D68 3.02148 -0.00000 -0.00001 -0.00002 -0.00003 3.02145 D69 3.02929 0.00000 -0.00003 0.00001 -0.00002 3.02928 D70 -0.05172 -0.00000 -0.00004 -0.00002 -0.00006 -0.05178 D71 0.09373 0.00000 -0.00002 0.00008 0.00006 0.09379 D72 -3.10423 0.00000 0.00001 0.00004 0.00005 -3.10418 D73 -3.07098 0.00000 -0.00003 0.00007 0.00003 -3.07095 D74 0.01424 0.00000 -0.00000 0.00003 0.00003 0.01427 D75 0.00792 0.00000 -0.00003 0.00009 0.00006 0.00797 D76 3.13749 0.00000 -0.00000 0.00005 0.00005 3.13753 D77 -3.12353 0.00000 -0.00004 0.00000 -0.00003 -3.12356 D78 0.00604 -0.00000 -0.00001 -0.00003 -0.00004 0.00600 D79 -3.05758 -0.00000 -0.00018 -0.00014 -0.00032 -3.05790 D80 0.08375 -0.00000 -0.00018 -0.00014 -0.00032 0.08343 D81 0.09663 -0.00000 -0.00020 -0.00011 -0.00031 0.09632 D82 -3.04523 -0.00000 -0.00020 -0.00011 -0.00031 -3.04553 D83 -3.13840 -0.00000 -0.00000 -0.00000 -0.00001 -3.13841 D84 0.01075 -0.00000 -0.00002 -0.00001 -0.00003 0.01072 D85 0.00346 -0.00000 -0.00001 -0.00001 -0.00001 0.00344 D86 -3.13058 -0.00000 -0.00002 -0.00002 -0.00004 -3.13062 D87 3.13863 0.00000 0.00000 0.00000 0.00000 3.13864 D88 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D89 -0.00322 0.00000 0.00001 0.00000 0.00001 -0.00320 D90 3.13951 0.00000 0.00001 0.00001 0.00001 3.13952 D91 -0.00126 0.00000 0.00000 0.00001 0.00001 -0.00124 D92 -3.14025 -0.00000 -0.00000 -0.00000 -0.00001 -3.14026 D93 3.13291 0.00000 0.00002 0.00002 0.00004 3.13295 D94 -0.00608 0.00000 0.00001 0.00001 0.00002 -0.00606 D95 -0.00123 -0.00000 0.00000 -0.00001 -0.00001 -0.00123 D96 3.14158 -0.00000 0.00000 -0.00003 -0.00002 3.14155 D97 3.13778 0.00000 0.00001 0.00000 0.00001 3.13780 D98 -0.00260 -0.00000 0.00001 -0.00001 -0.00000 -0.00260 D99 0.00146 0.00000 -0.00001 0.00001 0.00000 0.00147 D100 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14134 0.00000 -0.00001 0.00002 0.00002 -3.14132 D102 -0.00059 0.00000 -0.00000 0.00002 0.00001 -0.00057 D103 0.00078 -0.00000 -0.00000 -0.00001 -0.00001 0.00077 D104 3.14122 -0.00000 0.00000 -0.00001 -0.00001 3.14121 D105 -3.13997 0.00000 -0.00000 0.00000 -0.00000 -3.13997 D106 0.00047 0.00000 -0.00000 0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001705 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-5.422136D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229268 5.329653 7.763441 2 9 0 -0.202025 7.355900 1.467644 3 9 0 3.056794 10.102701 4.835523 4 8 0 2.795963 5.892559 5.092487 5 1 0 1.848600 5.714645 5.057952 6 7 0 4.823022 6.250225 1.485291 7 7 0 4.793726 8.246388 2.542715 8 7 0 4.713304 7.232878 3.432993 9 7 0 1.924810 7.702270 8.771207 10 7 0 -0.168432 9.200747 15.905269 11 6 0 4.861836 7.604192 1.395181 12 6 0 4.718827 6.054947 2.782188 13 6 0 4.478914 7.502685 4.825595 14 6 0 2.993718 7.285332 5.184838 15 6 0 2.087231 8.056335 4.170732 16 6 0 1.292325 7.347699 3.270729 17 6 0 0.558690 8.048359 2.330403 18 6 0 0.530804 9.443086 2.312360 19 6 0 1.359088 10.110018 3.179912 20 6 0 2.142823 9.441874 4.068161 21 6 0 2.642754 7.810249 6.510560 22 6 0 2.259658 7.094259 7.630064 23 6 0 1.763666 5.490378 9.380620 24 6 0 1.654451 6.828373 9.751622 25 6 0 1.266028 7.316171 11.080928 26 6 0 1.072562 6.442523 12.153880 27 6 0 0.703354 6.923194 13.395908 28 6 0 0.522843 8.296382 13.582311 29 6 0 0.716889 9.178709 12.515844 30 6 0 1.085691 8.688065 11.277914 31 6 0 0.141280 8.796432 14.864500 32 1 0 4.948704 8.130487 0.459550 33 1 0 4.647355 5.110598 3.293089 34 1 0 1.282544 6.269234 3.235011 35 1 0 -0.184508 9.942308 1.668002 36 1 0 2.662459 8.883262 6.635973 37 1 0 1.582244 4.618244 9.985854 38 1 0 1.215820 5.378663 12.029009 39 1 0 0.555934 6.244727 14.223245 40 1 0 0.576893 10.239449 12.664303 41 1 0 1.238264 9.359476 10.446094 42 1 0 4.764682 8.531148 5.012208 43 1 0 5.076146 6.831177 5.439892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046553 0.000000 3 F 5.660343 5.432074 0.000000 4 O 2.787831 4.926336 4.226033 0.000000 5 H 2.759130 4.448493 4.556779 0.964543 0.000000 6 N 6.854938 5.145281 5.402331 4.153162 4.679523 7 N 6.506902 5.187125 3.423419 4.004112 4.627084 8 N 5.342797 5.295110 3.598194 2.868201 3.626576 9 N 2.595688 7.614816 4.746900 4.191294 4.212448 10 N 9.328649 14.555054 11.565244 11.689654 11.570895 11 C 7.256630 5.070463 4.619164 4.568106 5.105475 12 C 5.615767 5.256928 4.833513 3.010192 3.678738 13 C 4.291144 5.762688 2.963546 2.344369 3.188986 14 C 3.325396 4.902579 2.839642 1.409771 1.947936 15 C 4.512485 3.610815 2.360003 2.456391 2.515475 16 C 5.013465 2.341850 3.626564 2.774376 2.484044 17 C 6.300801 1.342586 4.091024 4.157160 3.814396 18 C 7.037002 2.367895 3.630713 5.046415 4.814160 19 C 6.679658 3.599181 2.371351 4.848661 4.804785 20 C 5.529279 4.075818 1.364140 3.751463 3.867621 21 C 2.809633 5.807771 2.869235 2.389967 2.670638 22 C 1.769900 6.641066 4.182775 2.858497 2.947552 23 C 1.690528 8.364167 6.603302 4.428935 4.329314 24 C 2.555277 8.505826 6.070899 4.887366 4.827901 25 C 3.984947 9.724813 7.069418 6.342618 6.259434 26 C 4.674655 10.800670 8.419764 7.289434 7.175252 27 C 6.049171 11.970397 9.430171 8.624849 8.502569 28 C 6.750749 12.172719 9.283856 9.111671 9.004870 29 C 6.299829 11.235202 8.081847 8.380189 8.300642 30 C 4.993818 9.983700 6.884100 6.999957 6.936222 31 C 8.173327 13.478454 10.525537 10.534327 10.420207 32 H 8.281717 5.305303 5.159273 5.577340 6.049152 33 H 5.087158 5.647133 5.461692 2.697582 3.363428 34 H 4.720782 2.551151 4.517197 2.425395 1.987738 35 H 8.016063 2.594216 4.534860 6.083648 5.787782 36 H 3.753262 6.103255 2.210011 3.368157 3.632169 37 H 2.421541 9.123501 7.666777 5.200195 5.055418 38 H 4.384581 10.837997 8.800679 7.132761 7.007776 39 H 6.735463 12.826322 10.453113 9.408107 9.271168 40 H 7.131261 11.588216 8.213307 9.008448 8.941346 41 H 4.941476 9.311353 5.944572 6.565596 6.533710 42 H 4.924143 6.213962 2.327633 3.293092 4.054420 43 H 3.969656 6.626701 3.891775 2.490167 3.436506 6 7 8 9 10 6 N 0.000000 7 N 2.259130 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974499 6.879015 6.040907 0.000000 10 N 15.542071 14.286066 13.537412 7.584322 0.000000 11 C 1.357517 1.316772 2.076683 7.939867 15.440053 12 C 1.315649 2.205759 1.345771 6.810914 14.352582 13 C 3.583949 2.421516 1.437732 4.704374 12.134267 14 C 4.254932 3.338334 2.455339 3.765427 11.340002 15 C 4.237708 3.164123 2.849316 4.616937 12.004044 16 C 4.105856 3.687472 3.426749 5.548064 12.852985 17 C 4.704469 4.244976 4.375104 6.593180 13.643083 18 C 5.413090 4.433695 4.861497 6.833037 13.613040 19 C 5.456059 3.959277 4.426370 6.113907 12.848922 20 C 4.903193 3.283817 3.448257 5.019202 12.063050 21 C 5.695662 4.534390 3.753925 2.374369 9.904384 22 C 6.711293 5.799140 4.863641 1.335668 8.877609 23 C 8.501367 7.970809 6.863741 2.299960 7.750541 24 C 8.871659 7.989629 7.031734 1.340897 6.842399 25 C 10.289057 9.284990 8.389372 2.432669 5.374344 26 C 11.310248 10.463054 9.483330 3.708877 4.818795 27 C 12.620909 11.673636 10.744081 4.846316 3.499165 28 C 13.000622 11.837045 11.031757 5.046306 2.586865 29 C 12.128868 10.814487 10.112160 4.202530 3.503210 30 C 10.761327 9.499911 8.764698 2.821257 4.821627 31 C 14.401566 13.182344 12.410780 6.442545 1.158703 32 H 2.145536 2.092135 3.114880 8.854995 16.306465 33 H 2.144234 3.227641 2.127908 6.643703 14.106318 34 H 3.949287 4.088620 3.569023 5.754612 13.085662 35 H 6.224163 5.331423 5.868966 7.740963 14.256576 36 H 6.174985 4.658612 4.145940 2.549135 9.697144 37 H 9.242595 8.881293 7.718797 3.332257 7.687892 38 H 11.177724 10.536367 9.463720 4.063877 5.616927 39 H 13.433671 12.585718 11.605589 5.807148 3.477350 40 H 12.606103 11.144529 10.553031 4.838425 3.484002 41 H 10.139720 8.737487 8.110605 2.454164 5.639732 42 H 4.200614 2.486027 2.045010 4.783512 11.976759 43 H 4.005052 3.236699 2.078620 4.667696 11.943391 11 12 13 14 15 11 C 0.000000 12 C 2.084323 0.000000 13 C 3.453211 2.515753 0.000000 14 C 4.237102 3.203526 1.543407 0.000000 15 C 3.950512 3.585931 2.540772 1.563514 0.000000 16 C 4.040405 3.694698 3.549081 2.561727 1.394290 17 C 4.425946 4.635143 4.678879 3.828757 2.392345 18 C 4.793808 5.407381 5.066467 4.355799 2.792686 19 C 4.661939 5.281064 4.386316 3.830221 2.393644 20 C 4.232603 4.445312 3.129134 2.573259 1.390443 21 C 5.579774 4.614317 2.511013 1.468418 2.417428 22 C 6.775332 5.534400 3.599578 2.560173 3.594760 23 C 8.822363 7.251966 5.671879 4.726465 5.816507 24 C 8.984393 7.652556 5.718220 4.781001 5.730753 25 C 10.335689 9.076430 7.034673 6.144082 6.998073 26 C 11.465500 10.063502 8.150518 7.277961 8.207594 27 C 12.719047 11.381077 9.383013 8.532208 9.396967 28 C 12.955004 11.801397 9.641604 8.811640 9.543729 29 C 11.972002 10.978044 8.723636 7.906483 8.531029 30 C 10.634964 9.607827 7.385900 6.537109 7.205151 31 C 14.322277 13.208025 11.012196 10.203709 10.894546 32 H 1.077005 3.123357 4.435897 5.183108 4.686832 33 H 3.141030 1.076068 2.845879 3.323055 4.000232 34 H 4.240097 3.472609 3.777320 2.786109 2.171825 35 H 5.568375 6.355759 6.137561 5.434039 3.870575 36 H 5.825734 5.203814 2.912554 2.183782 2.663101 37 H 9.668054 7.987181 6.583234 5.670570 6.774299 38 H 11.459699 9.911212 8.188311 7.323864 8.347563 39 H 13.599564 12.176349 10.260997 9.419047 10.328592 40 H 12.340925 11.503125 9.173931 8.397038 8.898757 41 H 9.906075 9.042659 6.748296 5.921529 6.465222 42 H 3.735180 3.332666 1.083616 2.172135 2.846449 43 H 4.123489 2.791702 1.088563 2.146582 3.470647 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426733 1.395123 0.000000 19 C 2.764618 2.369123 1.372407 0.000000 20 C 2.396834 2.733344 2.383579 1.360016 0.000000 21 C 3.540356 4.676937 4.975076 4.246169 2.979504 22 C 4.472558 5.647124 6.064974 5.450659 4.267564 23 C 6.403325 7.596104 8.191712 7.742966 6.631764 24 C 6.511745 7.600234 7.965045 7.351449 6.274601 25 C 7.810307 8.809547 9.052741 8.380948 7.380127 26 C 8.931854 9.967120 10.303029 9.698697 8.690248 27 C 10.151175 11.123503 11.367703 10.721586 9.768453 28 C 10.383681 11.254699 11.328142 10.592378 9.718824 29 C 9.442239 10.249192 10.208605 9.404222 8.571225 30 C 8.121225 8.985817 9.014384 8.226441 7.325728 31 C 11.740497 12.563337 12.574821 11.821089 10.999259 32 H 4.678096 4.772741 4.967259 4.919782 4.755500 33 H 4.032536 5.125855 6.056259 5.984957 5.062941 34 H 1.079101 2.123103 3.389651 3.841942 3.391145 35 H 3.388475 2.139663 1.084477 2.167184 3.380484 36 H 3.944628 4.864241 4.852936 3.892051 2.678754 37 H 7.254439 8.450993 9.125083 8.748155 7.655112 38 H 8.977218 10.080777 10.554718 10.035575 8.985773 39 H 11.032517 12.028831 12.332855 11.727775 10.764092 40 H 9.854608 10.563650 10.382633 9.517471 8.773934 41 H 7.452250 8.248957 8.164872 7.305841 6.442285 42 H 4.060858 5.011540 5.103581 4.177105 2.931687 43 H 4.391966 5.617639 6.104397 5.447460 4.159539 21 22 23 24 25 21 C 0.000000 22 C 1.383002 0.000000 23 C 3.793658 2.425466 0.000000 24 C 3.527791 2.222157 1.392767 0.000000 25 C 4.798724 3.597917 2.544054 1.468289 0.000000 26 C 6.015251 4.722168 3.012503 2.501663 1.397110 27 C 7.208062 5.974638 4.393149 3.767545 2.414573 28 C 7.398649 6.315922 5.202644 4.255557 2.787482 29 C 6.453300 5.531358 4.952692 3.747535 2.414453 30 C 5.091431 4.150328 3.779494 2.472146 1.397647 31 C 8.776004 7.728000 6.605684 5.683701 4.215643 32 H 6.483416 7.727937 9.833622 9.944356 11.271153 33 H 4.653886 5.333419 6.746697 7.322628 8.772021 34 H 3.867056 4.577326 6.213421 6.551120 7.915476 35 H 5.999121 7.044964 9.115894 8.855692 9.879465 36 H 1.080497 2.085905 4.455623 3.865995 4.915630 37 H 4.836450 3.484147 1.076959 2.223679 2.928821 38 H 6.196937 4.835657 2.706766 2.735059 2.157618 39 H 8.141940 6.862537 5.047640 4.641421 3.395052 40 H 6.930899 6.169885 5.894462 4.613055 3.395223 41 H 4.456582 3.755593 4.047369 2.657439 2.139831 42 H 2.695799 3.897816 6.110270 5.919040 7.109579 43 H 2.833074 3.577523 5.319737 5.504455 6.824479 26 27 28 29 30 26 C 0.000000 27 C 1.382025 0.000000 28 C 2.404038 1.397489 0.000000 29 C 2.782846 2.421165 1.397678 0.000000 30 C 2.410384 2.783316 2.404259 1.381744 0.000000 31 C 3.708859 2.445754 1.428162 2.448192 3.710425 32 H 12.435074 13.668574 13.850005 12.820346 11.500903 33 H 9.647113 10.995799 11.533816 10.819302 9.446753 34 H 8.923024 10.198380 10.571334 9.742632 8.401059 35 H 11.125752 12.142781 12.048244 10.911979 9.774300 36 H 6.239574 7.305934 7.292050 6.200437 4.906314 37 H 2.878907 4.208766 5.252194 5.286542 4.298771 38 H 1.080700 2.125231 3.377284 3.863455 3.396059 39 H 2.142031 1.080063 2.149693 3.398436 3.863356 40 H 3.863013 3.398350 2.149690 1.080190 2.141902 41 H 3.384170 3.863030 3.387898 2.142049 1.079812 42 H 8.306479 9.453377 9.565301 8.550352 7.267645 43 H 7.826710 9.078985 9.443431 8.636153 7.311243 31 32 33 34 35 31 C 0.000000 32 H 15.200572 0.000000 33 H 12.953287 4.152046 0.000000 34 H 11.955510 4.960663 3.559180 0.000000 35 H 13.250159 5.576101 7.023761 4.254319 0.000000 36 H 8.606540 6.628860 5.417350 4.505980 5.823017 37 H 6.582919 10.696699 7.377697 6.956254 10.032633 38 H 4.569003 12.464323 9.389547 8.839229 11.407815 39 H 2.663521 14.570237 11.725795 11.012259 13.109328 40 H 2.667006 13.134552 11.432123 10.255345 11.026635 41 H 4.587232 10.724218 8.991126 7.845462 8.911727 42 H 10.886408 4.573958 3.830052 4.516633 6.137554 43 H 10.818427 5.148617 2.784424 4.423652 7.181975 36 37 38 39 40 36 H 0.000000 37 H 5.529823 0.000000 38 H 6.592406 2.210653 0.000000 39 H 8.304577 4.653412 2.449528 0.000000 40 H 6.521472 6.307358 4.943588 4.288186 0.000000 41 H 4.095380 4.775921 4.284039 4.943086 2.476331 42 H 2.679541 7.083494 8.471605 10.381930 8.888782 43 H 3.386377 6.145746 7.773569 9.895632 9.167973 41 42 43 41 H 0.000000 42 H 6.530610 0.000000 43 H 6.795859 1.780401 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367681 0.0584603 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5485038347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5132545095 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000352 -0.000223 0.000149 Rot= 1.000000 0.000004 -0.000002 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3277 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2483 1703. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136431 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003148 -0.000005448 2 9 -0.000001578 0.000002489 0.000002467 3 9 0.000003705 0.000003711 0.000003067 4 8 -0.000005486 0.000003173 -0.000003493 5 1 0.000004363 0.000001099 0.000003698 6 7 0.000001056 -0.000001345 0.000004017 7 7 0.000002825 0.000002320 0.000001134 8 7 -0.000003124 0.000003893 0.000001715 9 7 -0.000002312 -0.000002466 0.000000002 10 7 -0.000002646 0.000000975 0.000000773 11 6 -0.000004541 -0.000004461 -0.000000477 12 6 -0.000001175 -0.000003486 -0.000007708 13 6 0.000000876 -0.000001446 -0.000002478 14 6 0.000005589 -0.000010202 0.000003498 15 6 -0.000002258 0.000011919 -0.000005212 16 6 -0.000002846 -0.000004163 0.000001192 17 6 -0.000000448 -0.000002521 -0.000002671 18 6 -0.000001557 0.000001340 -0.000001157 19 6 0.000003201 0.000002490 0.000001978 20 6 -0.000005210 -0.000005918 -0.000002696 21 6 -0.000001285 0.000003514 0.000002875 22 6 0.000000193 0.000003441 -0.000001796 23 6 -0.000000453 0.000000842 0.000008965 24 6 0.000000755 -0.000001606 -0.000004991 25 6 0.000000405 -0.000002123 0.000000793 26 6 -0.000000295 -0.000000082 0.000002587 27 6 0.000000921 -0.000003650 -0.000000482 28 6 -0.000004010 0.000003943 0.000003720 29 6 0.000001531 -0.000001018 -0.000002182 30 6 0.000002055 0.000003584 0.000002090 31 6 0.000010910 -0.000002192 -0.000001287 32 1 -0.000000997 -0.000000335 0.000001342 33 1 -0.000001220 0.000000768 -0.000002242 34 1 0.000000398 0.000002634 0.000000278 35 1 0.000000972 0.000000462 0.000000683 36 1 0.000000953 -0.000002358 -0.000001575 37 1 0.000000210 0.000001724 -0.000001182 38 1 -0.000000657 0.000001833 0.000000508 39 1 0.000000654 0.000001010 -0.000000500 40 1 0.000001733 -0.000000669 0.000000366 41 1 0.000001022 -0.000001108 0.000000696 42 1 -0.000001574 -0.000003435 -0.000001826 43 1 -0.000001214 0.000000569 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011919 RMS 0.000003148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007839 RMS 0.000001670 Search for a local minimum. Step number 14 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -4.29D-09 DEPred=-5.42D-09 R= 7.91D-01 Trust test= 7.91D-01 RLast= 8.97D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00574 0.00879 0.01061 0.01238 Eigenvalues --- 0.01284 0.01525 0.01629 0.01739 0.01836 Eigenvalues --- 0.01856 0.01893 0.02077 0.02114 0.02118 Eigenvalues --- 0.02132 0.02174 0.02185 0.02189 0.02198 Eigenvalues --- 0.02224 0.02226 0.02248 0.02258 0.02259 Eigenvalues --- 0.02288 0.02313 0.02341 0.02357 0.02496 Eigenvalues --- 0.02538 0.02556 0.02625 0.03605 0.05289 Eigenvalues --- 0.05520 0.05730 0.06475 0.06765 0.07273 Eigenvalues --- 0.08108 0.08210 0.09301 0.12730 0.13114 Eigenvalues --- 0.15692 0.15871 0.15933 0.15999 0.16001 Eigenvalues --- 0.16002 0.16013 0.16015 0.16041 0.16087 Eigenvalues --- 0.16413 0.17183 0.19969 0.22012 0.22072 Eigenvalues --- 0.22669 0.22950 0.23202 0.23634 0.23762 Eigenvalues --- 0.24010 0.24343 0.24638 0.24898 0.24946 Eigenvalues --- 0.25026 0.25142 0.25864 0.25948 0.27026 Eigenvalues --- 0.27897 0.28960 0.30177 0.33990 0.34848 Eigenvalues --- 0.34982 0.35427 0.35491 0.35667 0.35811 Eigenvalues --- 0.35869 0.35888 0.35958 0.36005 0.36211 Eigenvalues --- 0.36352 0.36488 0.36926 0.38125 0.39323 Eigenvalues --- 0.40304 0.40956 0.41675 0.42299 0.42952 Eigenvalues --- 0.43989 0.44783 0.45003 0.46102 0.46547 Eigenvalues --- 0.46774 0.47217 0.47287 0.47736 0.49281 Eigenvalues --- 0.49751 0.51105 0.52264 0.52562 0.53056 Eigenvalues --- 0.54188 0.54623 0.55950 0.56666 0.57531 Eigenvalues --- 0.61815 0.68031 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.04410897D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91050 0.08950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34463 0.00000 0.00000 -0.00000 -0.00000 3.34462 R2 3.19463 0.00001 0.00000 0.00001 0.00001 3.19465 R3 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R4 2.57785 0.00001 0.00000 0.00000 0.00000 2.57785 R5 1.82272 -0.00001 -0.00000 0.00000 0.00000 1.82272 R6 2.66408 -0.00000 0.00000 -0.00003 -0.00003 2.66405 R7 2.56534 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48622 -0.00001 -0.00000 -0.00000 -0.00000 2.48621 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48834 0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52405 0.00000 -0.00000 0.00000 0.00000 2.52405 R14 2.53393 0.00000 -0.00000 0.00000 0.00000 2.53393 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91662 -0.00000 -0.00000 0.00000 0.00000 2.91662 R19 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 0.00000 0.00000 2.05709 R21 2.95461 0.00001 -0.00000 0.00004 0.00004 2.95465 R22 2.77491 0.00000 0.00000 -0.00001 -0.00000 2.77490 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62756 -0.00000 -0.00000 -0.00001 -0.00001 2.62755 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 -0.00000 -0.00000 -0.00000 2.63640 R28 2.59347 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57006 -0.00000 -0.00000 0.00000 0.00000 2.57006 R31 2.61350 0.00000 -0.00000 0.00001 0.00001 2.61350 R32 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63195 -0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R35 2.77466 0.00000 -0.00000 0.00000 0.00000 2.77467 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64117 0.00000 0.00000 -0.00000 -0.00000 2.64117 R38 2.61165 -0.00000 0.00000 -0.00000 -0.00000 2.61165 R39 2.04223 -0.00000 0.00000 -0.00000 -0.00000 2.04223 R40 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69884 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61112 -0.00000 -0.00000 0.00000 0.00000 2.61112 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04055 A1 1.55282 -0.00000 -0.00000 0.00000 0.00000 1.55283 A2 1.89901 -0.00000 -0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91518 -0.00000 0.00000 0.00000 0.00000 1.91518 A6 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10257 A7 2.25666 0.00000 0.00000 -0.00000 -0.00000 2.25666 A8 1.95903 0.00000 -0.00000 0.00000 0.00000 1.95903 A9 2.01208 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15000 -0.00000 0.00000 0.00000 0.00000 2.15000 A11 2.12108 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 -0.00000 -0.00000 -0.00000 1.92528 A13 2.21873 -0.00000 0.00000 -0.00001 -0.00001 2.21872 A14 2.13918 0.00000 -0.00000 0.00001 0.00001 2.13918 A15 1.93468 0.00000 -0.00000 0.00001 0.00000 1.93468 A16 1.87751 -0.00000 -0.00000 -0.00001 -0.00001 1.87750 A17 1.91920 0.00000 0.00000 0.00001 0.00001 1.91921 A18 1.92553 -0.00000 -0.00000 -0.00001 -0.00001 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00001 0.00001 1.92156 A21 1.83264 0.00000 -0.00000 0.00000 0.00000 1.83265 A22 1.94267 0.00000 0.00000 -0.00000 -0.00000 1.94267 A23 1.95927 -0.00000 -0.00000 0.00002 0.00002 1.95929 A24 1.91505 -0.00000 -0.00000 -0.00002 -0.00002 1.91503 A25 1.97120 0.00000 -0.00000 0.00000 0.00000 1.97120 A26 1.84495 -0.00000 0.00000 -0.00001 -0.00000 1.84494 A27 2.09276 -0.00000 0.00000 -0.00002 -0.00002 2.09274 A28 2.11303 0.00000 -0.00000 0.00001 0.00001 2.11304 A29 2.07331 0.00000 -0.00000 0.00001 0.00001 2.07332 A30 2.07572 -0.00000 0.00000 -0.00001 -0.00001 2.07571 A31 2.13468 -0.00000 -0.00000 -0.00001 -0.00001 2.13467 A32 2.07023 0.00000 0.00000 0.00001 0.00001 2.07024 A33 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A34 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 0.00000 0.00000 2.07268 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11989 -0.00000 -0.00000 0.00001 0.00001 2.11990 A40 2.05783 0.00000 -0.00000 0.00001 0.00001 2.05784 A41 2.11239 -0.00000 -0.00000 0.00000 0.00000 2.11239 A42 2.11143 0.00000 0.00000 -0.00001 -0.00001 2.11142 A43 2.22932 -0.00000 -0.00000 -0.00000 -0.00001 2.22932 A44 2.04365 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01000 0.00000 0.00000 0.00001 0.00001 2.01001 A46 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A47 2.19188 -0.00000 -0.00000 -0.00000 -0.00000 2.19188 A48 2.12394 0.00000 0.00000 0.00001 0.00001 2.12394 A49 1.94739 -0.00000 0.00000 -0.00001 -0.00001 1.94738 A50 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A51 2.23325 0.00000 -0.00000 0.00001 0.00001 2.23326 A52 1.99931 0.00000 0.00000 0.00000 0.00000 1.99931 A53 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A54 2.19083 -0.00000 -0.00000 -0.00000 -0.00000 2.19083 A55 2.12254 0.00000 -0.00000 0.00001 0.00000 2.12254 A56 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A57 2.08024 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A58 2.10562 0.00000 -0.00000 0.00000 0.00000 2.10562 A59 2.10422 -0.00000 -0.00000 -0.00000 -0.00000 2.10422 A60 2.07332 -0.00000 0.00000 -0.00000 -0.00000 2.07332 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09508 -0.00000 -0.00000 -0.00000 -0.00000 2.09508 A65 2.09244 -0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09566 0.00000 0.00000 0.00000 0.00000 2.09566 A67 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A70 2.10512 0.00000 -0.00000 0.00000 0.00000 2.10512 A71 2.07547 -0.00000 -0.00000 -0.00000 -0.00000 2.07547 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10260 A73 3.14032 0.00000 -0.00000 0.00001 0.00001 3.14033 A74 3.14144 -0.00001 -0.00003 -0.00005 -0.00008 3.14136 D1 -0.00318 -0.00000 -0.00001 0.00001 0.00000 -0.00317 D2 3.08644 -0.00000 -0.00001 -0.00001 -0.00002 3.08643 D3 -0.00257 0.00000 0.00001 -0.00000 0.00000 -0.00257 D4 3.12982 0.00000 -0.00000 0.00001 0.00001 3.12983 D5 -2.86397 -0.00000 -0.00001 -0.00020 -0.00021 -2.86418 D6 -0.79301 -0.00000 -0.00001 -0.00022 -0.00024 -0.79325 D7 1.27117 -0.00000 -0.00001 -0.00022 -0.00023 1.27094 D8 0.00409 0.00000 0.00001 0.00002 0.00003 0.00412 D9 3.13870 0.00000 0.00000 -0.00001 -0.00001 3.13869 D10 -0.01320 -0.00000 -0.00000 -0.00000 -0.00001 -0.01320 D11 3.12998 -0.00000 -0.00000 -0.00001 -0.00001 3.12997 D12 -0.01438 0.00000 0.00000 0.00003 0.00003 -0.01435 D13 -3.02669 0.00000 -0.00000 0.00003 0.00003 -3.02666 D14 0.00637 -0.00000 -0.00001 -0.00003 -0.00003 0.00634 D15 -3.12836 -0.00000 0.00000 -0.00000 -0.00000 -3.12836 D16 0.01828 -0.00000 0.00000 -0.00001 -0.00001 0.01827 D17 -3.12481 -0.00000 -0.00000 -0.00001 -0.00001 -3.12482 D18 3.01579 0.00000 0.00001 -0.00002 -0.00002 3.01578 D19 -0.12730 -0.00000 0.00000 -0.00002 -0.00002 -0.12731 D20 1.74014 -0.00000 0.00001 0.00000 0.00001 1.74016 D21 -0.36641 0.00000 0.00001 0.00002 0.00003 -0.36638 D22 -2.45908 0.00000 0.00001 0.00001 0.00002 -2.45905 D23 -1.24399 -0.00000 0.00000 0.00001 0.00002 -1.24398 D24 2.93264 0.00000 0.00000 0.00003 0.00003 2.93267 D25 0.83997 -0.00000 0.00000 0.00002 0.00002 0.84000 D26 0.00826 0.00000 0.00000 -0.00001 -0.00000 0.00825 D27 -3.08366 0.00000 0.00000 0.00001 0.00001 -3.08365 D28 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D29 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D30 1.21065 0.00000 -0.00000 -0.00000 -0.00001 1.21064 D31 -0.87881 0.00000 -0.00000 0.00001 0.00000 -0.87880 D32 -2.93218 0.00000 -0.00000 0.00003 0.00002 -2.93216 D33 -2.99470 0.00000 -0.00000 -0.00002 -0.00002 -2.99472 D34 1.19903 -0.00000 -0.00000 -0.00001 -0.00001 1.19902 D35 -0.85434 -0.00000 -0.00001 0.00001 0.00001 -0.85433 D36 -0.89332 -0.00000 -0.00000 -0.00002 -0.00002 -0.89334 D37 -2.98278 -0.00000 -0.00000 -0.00001 -0.00001 -2.98279 D38 1.24704 -0.00000 -0.00001 0.00001 0.00001 1.24704 D39 -0.07136 0.00000 -0.00000 0.00006 0.00005 -0.07130 D40 -3.11471 0.00000 -0.00000 0.00005 0.00005 -3.11466 D41 1.94949 -0.00000 -0.00001 0.00005 0.00005 1.94953 D42 -1.09386 -0.00000 -0.00000 0.00005 0.00004 -1.09382 D43 -2.20314 0.00000 -0.00000 0.00004 0.00003 -2.20311 D44 1.03669 0.00000 -0.00000 0.00003 0.00003 1.03672 D45 0.08867 0.00000 0.00001 0.00001 0.00002 0.08869 D46 -3.02940 0.00000 0.00001 0.00003 0.00004 -3.02936 D47 -1.97933 -0.00000 0.00001 -0.00001 0.00000 -1.97933 D48 1.18579 -0.00000 0.00001 0.00001 0.00002 1.18581 D49 2.20976 0.00000 0.00001 0.00002 0.00003 2.20979 D50 -0.90830 0.00000 0.00001 0.00003 0.00004 -0.90825 D51 -3.07560 0.00000 0.00000 0.00002 0.00002 -3.07558 D52 -0.01191 0.00000 0.00000 0.00001 0.00002 -0.01190 D53 -0.03002 0.00000 -0.00000 0.00002 0.00002 -0.03000 D54 3.03367 0.00000 0.00000 0.00002 0.00002 3.03369 D55 0.05194 -0.00000 -0.00000 -0.00003 -0.00003 0.05191 D56 3.13484 -0.00000 -0.00001 -0.00004 -0.00005 3.13479 D57 -2.99248 -0.00000 -0.00000 -0.00003 -0.00003 -2.99251 D58 0.09041 -0.00000 -0.00000 -0.00004 -0.00005 0.09037 D59 3.14017 0.00000 -0.00000 0.00001 0.00001 3.14019 D60 -0.06912 0.00000 0.00000 0.00001 0.00001 -0.06911 D61 0.07358 0.00000 -0.00000 0.00002 0.00002 0.07360 D62 -3.13571 0.00000 0.00000 0.00002 0.00002 -3.13570 D63 -3.10275 -0.00000 0.00000 -0.00003 -0.00002 -3.10278 D64 0.10913 -0.00000 -0.00000 -0.00002 -0.00003 0.10911 D65 0.10741 -0.00000 -0.00000 -0.00002 -0.00003 0.10738 D66 -2.96389 -0.00000 -0.00001 -0.00002 -0.00003 -2.96392 D67 -0.04635 0.00000 -0.00000 0.00000 0.00000 -0.04635 D68 3.02145 -0.00000 0.00000 0.00000 0.00001 3.02146 D69 3.02928 0.00000 0.00000 0.00002 0.00002 3.02930 D70 -0.05178 0.00000 0.00000 0.00003 0.00004 -0.05174 D71 0.09379 0.00000 -0.00001 0.00006 0.00006 0.09385 D72 -3.10418 0.00000 -0.00000 0.00004 0.00004 -3.10414 D73 -3.07095 0.00000 -0.00000 0.00005 0.00004 -3.07090 D74 0.01427 0.00000 -0.00000 0.00003 0.00003 0.01430 D75 0.00797 -0.00000 -0.00001 -0.00000 -0.00001 0.00797 D76 3.13753 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D77 -3.12356 -0.00000 0.00000 -0.00001 -0.00001 -3.12357 D78 0.00600 -0.00000 0.00000 -0.00001 -0.00001 0.00599 D79 -3.05790 -0.00000 0.00003 -0.00008 -0.00005 -3.05795 D80 0.08343 -0.00000 0.00003 -0.00008 -0.00005 0.08338 D81 0.09632 -0.00000 0.00003 -0.00008 -0.00006 0.09626 D82 -3.04553 -0.00000 0.00003 -0.00008 -0.00006 -3.04559 D83 -3.13841 0.00000 0.00000 -0.00000 -0.00000 -3.13841 D84 0.01072 -0.00000 0.00000 -0.00001 -0.00000 0.01071 D85 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D86 -3.13062 -0.00000 0.00000 -0.00001 -0.00000 -3.13062 D87 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D88 -0.00182 0.00000 -0.00000 0.00000 0.00000 -0.00182 D89 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00321 D90 3.13952 0.00000 -0.00000 0.00000 0.00000 3.13952 D91 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13295 0.00000 -0.00000 0.00001 0.00000 3.13295 D94 -0.00606 0.00000 -0.00000 0.00001 0.00000 -0.00606 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13780 0.00000 -0.00000 0.00000 0.00000 3.13780 D98 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D99 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00147 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14132 -0.00000 -0.00000 -0.00000 -0.00001 -3.14133 D102 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 D103 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D104 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D105 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.109929D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229391 5.329644 7.763479 2 9 0 -0.202092 7.355916 1.467704 3 9 0 3.056864 10.102703 4.835484 4 8 0 2.795952 5.892558 5.092470 5 1 0 1.848581 5.714641 5.058142 6 7 0 4.822945 6.250257 1.485252 7 7 0 4.793716 8.246402 2.542713 8 7 0 4.713286 7.232876 3.432973 9 7 0 1.924815 7.702256 8.771213 10 7 0 -0.168583 9.200761 15.905223 11 6 0 4.861765 7.604224 1.395165 12 6 0 4.718779 6.054955 2.782147 13 6 0 4.478914 7.502663 4.825580 14 6 0 2.993722 7.285314 5.184844 15 6 0 2.087237 8.056352 4.170731 16 6 0 1.292289 7.347711 3.270768 17 6 0 0.558678 8.048369 2.330421 18 6 0 0.530872 9.443095 2.312311 19 6 0 1.359187 10.110021 3.179841 20 6 0 2.142881 9.441882 4.068131 21 6 0 2.642774 7.810239 6.510564 22 6 0 2.259694 7.094248 7.630077 23 6 0 1.763778 5.490365 9.380661 24 6 0 1.654493 6.828359 9.751639 25 6 0 1.266043 7.316159 11.080938 26 6 0 1.072552 6.442516 12.153892 27 6 0 0.703319 6.923192 13.395910 28 6 0 0.522805 8.296381 13.582305 29 6 0 0.716873 9.178701 12.515837 30 6 0 1.085702 8.688053 11.277916 31 6 0 0.141221 8.796438 14.864484 32 1 0 4.948620 8.130536 0.459543 33 1 0 4.647306 5.110595 3.293025 34 1 0 1.282467 6.269247 3.235103 35 1 0 -0.184402 9.942330 1.667922 36 1 0 2.662465 8.883253 6.635962 37 1 0 1.582407 4.618229 9.985906 38 1 0 1.215809 5.378656 12.029027 39 1 0 0.555880 6.244730 14.223247 40 1 0 0.576875 10.239442 12.664290 41 1 0 1.238292 9.359459 10.446096 42 1 0 4.764677 8.531126 5.012193 43 1 0 5.076151 6.831152 5.439869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046607 0.000000 3 F 5.660385 5.432087 0.000000 4 O 2.787858 4.926318 4.226043 0.000000 5 H 2.759001 4.448628 4.556820 0.964543 0.000000 6 N 6.854939 5.145268 5.402262 4.153151 4.679665 7 N 6.506892 5.187168 3.423348 4.004111 4.627204 8 N 5.342782 5.295126 3.598150 2.868197 3.626672 9 N 2.595686 7.614783 4.746961 4.191305 4.212282 10 N 9.328656 14.554949 11.565298 11.689667 11.570702 11 C 7.256620 5.070460 4.619076 4.568090 5.105605 12 C 5.615764 5.256922 4.833469 3.010188 3.678859 13 C 4.291109 5.762697 2.963534 2.344361 3.189005 14 C 3.325388 4.902585 2.839669 1.409757 1.947925 15 C 4.512536 3.610816 2.360006 2.456396 2.515564 16 C 5.013503 2.341854 3.626574 2.774359 2.484167 17 C 6.300862 1.342588 4.091034 4.157142 3.814524 18 C 7.037094 2.367892 3.630719 5.046403 4.814283 19 C 6.679746 3.599180 2.371353 4.848653 4.804882 20 C 5.529338 4.075828 1.364141 3.751462 3.867694 21 C 2.809632 5.807763 2.869278 2.389970 2.670543 22 C 1.769899 6.641062 4.182826 2.858511 2.947402 23 C 1.690533 8.364198 6.603360 4.428964 4.329164 24 C 2.555276 8.505810 6.070960 4.887383 4.827727 25 C 3.984949 9.724776 7.069481 6.342635 6.259255 26 C 4.674664 10.800631 8.419831 7.289461 7.175074 27 C 6.049179 11.970343 9.430236 8.624873 8.502387 28 C 6.750756 12.172654 9.283918 9.111688 9.004689 29 C 6.299830 11.235136 8.081903 8.380196 8.300463 30 C 4.993817 9.983650 6.884159 6.999964 6.936047 31 C 8.173334 13.478378 10.525595 10.534343 10.420024 32 H 8.281708 5.305305 5.159171 5.577324 6.049290 33 H 5.087165 5.647117 5.461669 2.697588 3.363535 34 H 4.720774 2.551169 4.517199 2.425354 1.987849 35 H 8.016176 2.594212 4.534862 6.083641 5.787915 36 H 3.753263 6.103223 2.210052 3.368151 3.632082 37 H 2.421545 9.123548 7.666833 5.200224 5.055277 38 H 4.384593 10.837968 8.800748 7.132796 7.007605 39 H 6.735475 12.826267 10.453180 9.408137 9.270988 40 H 7.131260 11.588142 8.213357 9.008449 8.941171 41 H 4.941469 9.311305 5.944626 6.565594 6.533544 42 H 4.924097 6.213961 2.327596 3.293078 4.054418 43 H 3.969601 6.626713 3.891767 2.490171 3.436498 6 7 8 9 10 6 N 0.000000 7 N 2.259131 0.000000 8 N 2.184303 1.351394 0.000000 9 N 7.974502 6.879019 6.040919 0.000000 10 N 15.542084 14.286073 13.537439 7.584322 0.000000 11 C 1.357516 1.316772 2.076681 7.939859 15.440049 12 C 1.315648 2.205762 1.345772 6.810929 14.352614 13 C 3.583946 2.421514 1.437731 4.704389 12.134301 14 C 4.254924 3.338342 2.455342 3.765427 11.340002 15 C 4.237673 3.164110 2.849304 4.616946 12.004028 16 C 4.105850 3.687507 3.426765 5.548034 12.852914 17 C 4.704412 4.244978 4.375090 6.593172 13.643026 18 C 5.412960 4.433622 4.861434 6.833082 13.613053 19 C 5.455917 3.959167 4.426287 6.113976 12.848976 20 C 4.903109 3.283748 3.448204 5.019246 12.063074 21 C 5.695652 4.534383 3.753923 2.374375 9.904388 22 C 6.711293 5.799138 4.863643 1.335668 8.877610 23 C 8.501377 7.970809 6.863741 2.299962 7.750547 24 C 8.871665 7.989630 7.031742 1.340898 6.842404 25 C 10.289066 9.284994 8.389386 2.432670 5.374347 26 C 11.310273 10.463070 9.483356 3.708883 4.818799 27 C 12.620932 11.673650 10.744108 4.846320 3.499170 28 C 13.000635 11.837051 11.031778 5.046308 2.586865 29 C 12.128867 10.814483 10.112170 4.202526 3.503207 30 C 10.761324 9.499905 8.764705 2.821253 4.821625 31 C 14.401577 13.182348 12.410800 6.442546 1.158703 32 H 2.145536 2.092133 3.114877 8.854980 16.306446 33 H 2.144230 3.227645 2.127914 6.643734 14.106374 34 H 3.949345 4.088694 3.569069 5.754532 13.085537 35 H 6.224009 5.331331 5.868892 7.741025 14.256610 36 H 6.174962 4.658594 4.145932 2.549152 9.697157 37 H 9.242603 8.881287 7.718790 3.332259 7.687905 38 H 11.177760 10.536391 9.463754 4.063885 5.616932 39 H 13.433703 12.585739 11.605623 5.807155 3.477357 40 H 12.606093 11.144517 10.553035 4.838419 3.483994 41 H 10.139704 8.737471 8.110600 2.454153 5.639730 42 H 4.200604 2.486010 2.045002 4.783520 11.976792 43 H 4.005065 3.236698 2.078626 4.667719 11.943447 11 12 13 14 15 11 C 0.000000 12 C 2.084321 0.000000 13 C 3.453206 2.515753 0.000000 14 C 4.237093 3.203523 1.543407 0.000000 15 C 3.950468 3.585913 2.540771 1.563534 0.000000 16 C 4.040402 3.694700 3.549088 2.561729 1.394291 17 C 4.425893 4.635105 4.678874 3.828762 2.392341 18 C 4.793667 5.407293 5.066442 4.355812 2.792679 19 C 4.661775 5.280964 4.386282 3.830237 2.393633 20 C 4.232501 4.445254 3.129113 2.573279 1.390438 21 C 5.579755 4.614316 2.511012 1.468416 2.417439 22 C 6.775321 5.534407 3.599576 2.560170 3.594782 23 C 8.822361 7.251978 5.671866 4.726466 5.816552 24 C 8.984387 7.652570 5.718225 4.781000 5.730774 25 C 10.335686 9.076451 7.034688 6.144083 6.998086 26 C 11.465509 10.063537 8.150544 7.277969 8.207612 27 C 12.719055 11.381113 9.383041 8.532214 9.396978 28 C 12.955000 11.801424 9.641629 8.811642 9.543730 29 C 11.971986 10.978059 8.723652 7.906479 8.531023 30 C 10.634947 9.607838 7.385911 6.537105 7.205150 31 C 14.322272 13.208052 11.012222 10.203710 10.894542 32 H 1.077004 3.123356 4.435891 5.183097 4.686783 33 H 3.141027 1.076068 2.845887 3.323059 4.000226 34 H 4.240154 3.472655 3.777328 2.786086 2.171819 35 H 5.568208 6.355656 6.137531 5.434054 3.870570 36 H 5.825700 5.203805 2.912558 2.183777 2.663084 37 H 9.668049 7.987187 6.583212 5.670569 6.774348 38 H 11.459719 9.911255 8.188340 7.323876 8.347590 39 H 13.599579 12.176392 10.261030 9.419056 10.328606 40 H 12.340900 11.503132 9.173943 8.397031 8.898742 41 H 9.906046 9.042658 6.748297 5.921519 6.465214 42 H 3.735166 3.332662 1.083615 2.172127 2.846428 43 H 4.123497 2.791717 1.088564 2.146582 3.470653 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426733 1.395121 0.000000 19 C 2.764616 2.369122 1.372408 0.000000 20 C 2.396841 2.733352 2.383585 1.360017 0.000000 21 C 3.540342 4.676939 4.975106 4.246211 2.979535 22 C 4.472549 5.647137 6.065027 5.450725 4.267609 23 C 6.403345 7.596152 8.191807 7.743067 6.631831 24 C 6.511728 7.600244 7.965110 7.351534 6.274655 25 C 7.810278 8.809543 9.052798 8.381031 7.380177 26 C 8.931828 9.967116 10.303087 9.698781 8.690301 27 C 10.151138 11.123488 11.367753 10.721666 9.768500 28 C 10.383635 11.254674 11.328186 10.592454 9.718865 29 C 9.442189 10.249165 10.208646 9.404295 8.571261 30 C 8.121183 8.985801 9.014433 8.226519 7.325769 31 C 11.740444 12.563304 12.574858 11.821161 10.999295 32 H 4.678094 4.772686 4.967098 4.919595 4.755387 33 H 4.032534 5.125818 6.056187 5.984881 5.062903 34 H 1.079099 2.123110 3.389654 3.841938 3.391144 35 H 3.388477 2.139664 1.084476 2.167184 3.380488 36 H 3.944591 4.864219 4.852945 3.892078 2.678767 37 H 7.254469 8.451055 9.125192 8.748264 7.655183 38 H 8.977201 10.080781 10.554780 10.035660 8.985830 39 H 11.032482 12.028816 12.332906 11.727856 10.764141 40 H 9.854550 10.563615 10.382665 9.517538 8.773963 41 H 7.452206 8.248940 8.164919 7.305917 6.442322 42 H 4.060851 5.011525 5.103544 4.177055 2.931645 43 H 4.391975 5.617637 6.104378 5.447434 4.159525 21 22 23 24 25 21 C 0.000000 22 C 1.383005 0.000000 23 C 3.793666 2.425472 0.000000 24 C 3.527798 2.222159 1.392765 0.000000 25 C 4.798731 3.597920 2.544053 1.468291 0.000000 26 C 6.015265 4.722177 3.012507 2.501669 1.397111 27 C 7.208074 5.974646 4.393153 3.767550 2.414576 28 C 7.398657 6.315926 5.202649 4.255562 2.787485 29 C 6.453300 5.531355 4.952692 3.747536 2.414453 30 C 5.091432 4.150325 3.779494 2.472146 1.397647 31 C 8.776009 7.728002 6.605689 5.683706 4.215646 32 H 6.483392 7.727922 9.833619 9.944345 11.271141 33 H 4.653900 5.333441 6.746723 7.322659 8.772060 34 H 3.867006 4.577270 6.213388 6.551050 7.915391 35 H 5.999160 7.045031 9.116015 8.855780 9.879546 36 H 1.080496 2.085912 4.455637 3.866011 4.915648 37 H 4.836456 3.484152 1.076958 2.223679 2.928823 38 H 6.196956 4.835671 2.706768 2.735064 2.157617 39 H 8.141954 6.862547 5.047645 4.641427 3.395055 40 H 6.930895 6.169880 5.894462 4.613055 3.395223 41 H 4.456575 3.755583 4.047366 2.657435 2.139830 42 H 2.695786 3.897803 6.110248 5.919037 7.109588 43 H 2.833077 3.577522 5.319715 5.504463 6.824502 26 27 28 29 30 26 C 0.000000 27 C 1.382024 0.000000 28 C 2.404039 1.397490 0.000000 29 C 2.782843 2.421163 1.397678 0.000000 30 C 2.410382 2.783316 2.404260 1.381745 0.000000 31 C 3.708859 2.445755 1.428162 2.448192 3.710426 32 H 12.435076 13.668572 13.849990 12.820319 11.500877 33 H 9.647167 10.995855 11.533864 10.819337 9.446783 34 H 8.922941 10.198287 10.571232 9.742528 8.400963 35 H 11.125835 12.142856 12.048312 10.912043 9.774373 36 H 6.239597 7.305956 7.292067 6.200448 4.906325 37 H 2.878913 4.208774 5.252204 5.286549 4.298776 38 H 1.080700 2.125230 3.377284 3.863452 3.396057 39 H 2.142032 1.080063 2.149692 3.398434 3.863355 40 H 3.863010 3.398348 2.149689 1.080189 2.141902 41 H 3.384168 3.863029 3.387900 2.142050 1.079812 42 H 8.306499 9.453400 9.565322 8.550365 7.267652 43 H 7.826746 9.079027 9.443470 8.636181 7.311263 31 32 33 34 35 31 C 0.000000 32 H 15.200554 0.000000 33 H 12.953336 4.152043 0.000000 34 H 11.955402 4.960727 3.559210 0.000000 35 H 13.250221 5.575902 7.023676 4.254327 0.000000 36 H 8.606555 6.628819 5.417358 4.505914 5.823033 37 H 6.582930 10.696695 7.377715 6.956232 10.032772 38 H 4.569003 12.464337 9.389609 8.839157 11.407901 39 H 2.663521 14.570243 11.725859 11.012168 13.109403 40 H 2.667004 13.134515 11.432151 10.255236 11.026691 41 H 4.587234 10.724180 8.991143 7.845367 8.911798 42 H 10.886430 4.573941 3.830059 4.516628 6.137510 43 H 10.818469 5.148622 2.784450 4.423660 7.181952 36 37 38 39 40 36 H 0.000000 37 H 5.529835 0.000000 38 H 6.592432 2.210653 0.000000 39 H 8.304601 4.653420 2.449528 0.000000 40 H 6.521477 6.307366 4.943585 4.288183 0.000000 41 H 4.095383 4.775924 4.284036 4.943085 2.476333 42 H 2.679535 7.083461 8.471628 10.381959 8.888791 43 H 3.386390 6.145709 7.773609 9.895680 9.167998 41 42 43 41 H 0.000000 42 H 6.530606 0.000000 43 H 6.795867 1.780403 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367679 0.0584602 0.0557285 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5483782416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5131288552 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000063 -0.000019 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2587 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2299 1560. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136431 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 -0.000004231 -0.000003281 2 9 -0.000000330 0.000002794 0.000003031 3 9 0.000002543 0.000002353 0.000002710 4 8 -0.000006924 -0.000002508 -0.000001740 5 1 0.000004496 0.000000840 0.000001543 6 7 -0.000001167 -0.000002096 0.000002502 7 7 -0.000002100 0.000000725 -0.000000165 8 7 -0.000000936 0.000001146 0.000002821 9 7 -0.000001651 -0.000001917 -0.000001770 10 7 0.000000299 0.000000841 0.000001540 11 6 0.000000686 -0.000002100 -0.000000424 12 6 -0.000001659 -0.000001847 -0.000007173 13 6 0.000000834 -0.000001354 -0.000001720 14 6 0.000005711 -0.000000167 -0.000000115 15 6 -0.000001874 0.000004519 -0.000001627 16 6 -0.000001927 -0.000001132 0.000001323 17 6 -0.000001353 -0.000003988 -0.000003822 18 6 -0.000000767 0.000003287 0.000000170 19 6 0.000002759 0.000000849 0.000001955 20 6 -0.000004287 -0.000002326 -0.000003405 21 6 -0.000001956 0.000001926 0.000002717 22 6 0.000000204 0.000004824 -0.000000150 23 6 0.000000191 0.000001256 0.000005826 24 6 0.000000569 -0.000001796 -0.000002968 25 6 0.000000671 -0.000001962 0.000000812 26 6 -0.000000369 -0.000000418 0.000001527 27 6 0.000001141 -0.000002983 -0.000000143 28 6 -0.000001156 0.000003058 0.000003655 29 6 0.000001786 -0.000000142 -0.000002064 30 6 0.000001557 0.000003418 0.000002119 31 6 0.000005132 -0.000001858 -0.000002699 32 1 -0.000001082 -0.000000547 0.000000965 33 1 -0.000001397 0.000000930 -0.000001390 34 1 -0.000000074 0.000001714 0.000000337 35 1 0.000000524 0.000000407 0.000000786 36 1 0.000000769 -0.000001477 -0.000001156 37 1 0.000000072 0.000001201 -0.000000884 38 1 -0.000000692 0.000001420 0.000000564 39 1 0.000000785 0.000000700 -0.000000597 40 1 0.000001842 -0.000000563 0.000000272 41 1 0.000000929 -0.000000805 0.000000783 42 1 -0.000000553 -0.000002686 -0.000000941 43 1 -0.000001100 0.000000692 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007173 RMS 0.000002228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005445 RMS 0.000001135 Search for a local minimum. Step number 15 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.92D-09 DEPred=-2.11D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.76D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00572 0.00591 0.01056 0.01239 Eigenvalues --- 0.01301 0.01522 0.01630 0.01724 0.01837 Eigenvalues --- 0.01858 0.01907 0.02074 0.02102 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02189 0.02214 Eigenvalues --- 0.02224 0.02226 0.02247 0.02253 0.02259 Eigenvalues --- 0.02286 0.02298 0.02355 0.02447 0.02521 Eigenvalues --- 0.02546 0.02576 0.02847 0.03632 0.05295 Eigenvalues --- 0.05595 0.05701 0.06387 0.06790 0.07280 Eigenvalues --- 0.08122 0.08263 0.09295 0.12732 0.13115 Eigenvalues --- 0.15698 0.15844 0.15967 0.15994 0.16001 Eigenvalues --- 0.16004 0.16007 0.16014 0.16073 0.16084 Eigenvalues --- 0.16380 0.17253 0.19857 0.22031 0.22480 Eigenvalues --- 0.22913 0.23086 0.23153 0.23631 0.23760 Eigenvalues --- 0.23951 0.24423 0.24776 0.24945 0.24995 Eigenvalues --- 0.25018 0.25354 0.25867 0.25905 0.26487 Eigenvalues --- 0.27893 0.29091 0.30148 0.34168 0.34696 Eigenvalues --- 0.34918 0.35427 0.35521 0.35625 0.35813 Eigenvalues --- 0.35874 0.35900 0.35959 0.36009 0.36178 Eigenvalues --- 0.36348 0.36504 0.36929 0.37561 0.38799 Eigenvalues --- 0.40866 0.41328 0.42176 0.42407 0.42943 Eigenvalues --- 0.44187 0.44984 0.45196 0.46120 0.46720 Eigenvalues --- 0.46822 0.47265 0.47298 0.47552 0.49228 Eigenvalues --- 0.49611 0.51145 0.52240 0.52570 0.52989 Eigenvalues --- 0.54190 0.54714 0.56070 0.56915 0.59205 Eigenvalues --- 0.61128 0.67970 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.87471438D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37117102D-03 Quartic linear search produced a step of 0.70368. Iteration 1 RMS(Cart)= 0.00026229 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34462 0.00000 -0.00000 -0.00000 -0.00000 3.34462 R2 3.19465 0.00000 0.00001 0.00001 0.00002 3.19466 R3 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R4 2.57785 0.00000 0.00000 -0.00000 -0.00000 2.57785 R5 1.82272 -0.00001 0.00000 -0.00000 -0.00000 1.82272 R6 2.66405 0.00000 -0.00002 -0.00001 -0.00003 2.66402 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48621 -0.00000 -0.00000 -0.00000 -0.00000 2.48621 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54314 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71691 R13 2.52405 -0.00000 0.00000 -0.00000 -0.00000 2.52404 R14 2.53393 0.00000 0.00000 0.00000 0.00000 2.53393 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91662 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00001 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 0.00000 2.05709 R21 2.95465 0.00000 0.00003 0.00003 0.00005 2.95470 R22 2.77490 0.00000 -0.00000 -0.00000 -0.00000 2.77490 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62755 -0.00000 -0.00001 -0.00000 -0.00001 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 -0.00000 0.00000 0.00000 2.63640 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59347 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57006 -0.00000 0.00000 -0.00000 0.00000 2.57006 R31 2.61350 0.00000 0.00000 0.00001 0.00001 2.61351 R32 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 -0.00000 -0.00001 2.63194 R34 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77467 0.00000 0.00000 0.00000 0.00001 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64117 0.00000 -0.00000 0.00000 0.00000 2.64117 R38 2.61165 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04223 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64087 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 -0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61112 -0.00000 0.00000 -0.00000 -0.00000 2.61112 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04055 A1 1.55283 -0.00000 0.00000 0.00000 0.00000 1.55283 A2 1.89901 0.00000 0.00000 0.00001 0.00001 1.89902 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78382 A5 1.91518 -0.00000 0.00000 -0.00000 -0.00000 1.91518 A6 2.10257 -0.00000 -0.00000 0.00000 -0.00000 2.10257 A7 2.25666 0.00000 -0.00000 -0.00000 -0.00000 2.25665 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95903 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15000 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 -0.00000 -0.00001 2.12107 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 -0.00000 -0.00001 2.21871 A14 2.13918 -0.00000 0.00001 0.00000 0.00001 2.13919 A15 1.93468 0.00000 0.00000 -0.00000 0.00000 1.93468 A16 1.87750 -0.00000 -0.00001 0.00000 -0.00000 1.87750 A17 1.91921 0.00000 0.00001 0.00000 0.00001 1.91922 A18 1.92552 -0.00000 -0.00001 0.00001 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00001 -0.00001 1.88569 A20 1.92156 -0.00000 0.00000 -0.00000 0.00000 1.92156 A21 1.83265 -0.00000 0.00000 0.00000 0.00000 1.83265 A22 1.94267 0.00000 -0.00000 -0.00001 -0.00001 1.94266 A23 1.95929 -0.00000 0.00001 0.00001 0.00003 1.95932 A24 1.91503 -0.00000 -0.00001 0.00001 -0.00001 1.91502 A25 1.97120 0.00000 0.00000 0.00002 0.00002 1.97123 A26 1.84494 -0.00000 -0.00000 -0.00003 -0.00004 1.84491 A27 2.09274 -0.00000 -0.00002 -0.00002 -0.00003 2.09271 A28 2.11304 0.00000 0.00001 0.00001 0.00002 2.11305 A29 2.07332 0.00000 0.00001 0.00001 0.00002 2.07334 A30 2.07571 -0.00000 -0.00000 -0.00000 -0.00001 2.07570 A31 2.13467 -0.00000 -0.00001 0.00000 -0.00000 2.13467 A32 2.07024 0.00000 0.00001 -0.00000 0.00001 2.07025 A33 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 A34 2.08976 0.00000 -0.00000 -0.00000 -0.00000 2.08975 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 -0.00000 2.05509 A37 2.07268 -0.00000 0.00000 -0.00000 0.00000 2.07268 A38 2.15313 0.00000 -0.00000 -0.00000 -0.00000 2.15312 A39 2.11990 -0.00000 0.00000 0.00000 0.00001 2.11991 A40 2.05784 0.00000 0.00001 0.00001 0.00001 2.05786 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 -0.00001 -0.00001 -0.00001 2.11141 A43 2.22932 -0.00000 -0.00000 -0.00000 -0.00001 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00001 2.04364 A45 2.01001 0.00000 0.00001 0.00001 0.00001 2.01002 A46 1.96618 -0.00000 -0.00000 -0.00000 -0.00000 1.96618 A47 2.19188 0.00000 -0.00000 -0.00000 -0.00001 2.19187 A48 2.12394 0.00000 0.00000 0.00000 0.00001 2.12395 A49 1.94738 -0.00000 -0.00000 -0.00000 -0.00001 1.94738 A50 2.10250 0.00000 -0.00000 -0.00001 -0.00001 2.10249 A51 2.23326 0.00000 0.00000 0.00001 0.00001 2.23327 A52 1.99931 0.00000 0.00000 0.00000 0.00000 1.99932 A53 2.09298 0.00000 -0.00000 -0.00000 -0.00001 2.09297 A54 2.19083 -0.00000 -0.00000 0.00000 0.00000 2.19084 A55 2.12254 0.00000 0.00000 0.00001 0.00001 2.12255 A56 2.08040 -0.00000 -0.00000 -0.00000 -0.00000 2.08040 A57 2.08024 -0.00000 -0.00000 -0.00000 -0.00001 2.08023 A58 2.10562 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10422 0.00000 -0.00000 0.00000 0.00000 2.10422 A60 2.07332 -0.00000 -0.00000 -0.00001 -0.00001 2.07331 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A64 2.09508 -0.00000 -0.00000 -0.00000 -0.00001 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09245 A66 2.09566 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07547 -0.00000 -0.00000 -0.00000 -0.00000 2.07547 A72 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A73 3.14033 0.00000 0.00001 0.00000 0.00001 3.14034 A74 3.14136 -0.00000 -0.00006 0.00004 -0.00002 3.14134 D1 -0.00317 -0.00000 0.00000 -0.00003 -0.00003 -0.00320 D2 3.08643 -0.00000 -0.00001 -0.00003 -0.00004 3.08639 D3 -0.00257 0.00000 0.00000 0.00004 0.00004 -0.00253 D4 3.12983 0.00000 0.00001 0.00005 0.00006 3.12989 D5 -2.86418 -0.00000 -0.00015 -0.00005 -0.00020 -2.86438 D6 -0.79325 -0.00000 -0.00017 -0.00004 -0.00021 -0.79346 D7 1.27094 -0.00000 -0.00016 -0.00008 -0.00024 1.27070 D8 0.00412 -0.00000 0.00002 -0.00004 -0.00002 0.00410 D9 3.13869 0.00000 -0.00000 0.00002 0.00001 3.13871 D10 -0.01320 -0.00000 -0.00000 -0.00001 -0.00002 -0.01322 D11 3.12997 0.00000 -0.00001 0.00002 0.00001 3.12999 D12 -0.01435 -0.00000 0.00002 -0.00008 -0.00006 -0.01441 D13 -3.02666 -0.00000 0.00002 -0.00003 -0.00001 -3.02667 D14 0.00634 0.00000 -0.00002 0.00007 0.00005 0.00639 D15 -3.12836 0.00000 -0.00000 0.00001 0.00001 -3.12835 D16 0.01827 0.00000 -0.00001 0.00006 0.00005 0.01832 D17 -3.12482 0.00000 -0.00001 0.00003 0.00002 -3.12480 D18 3.01578 0.00000 -0.00001 0.00001 -0.00000 3.01577 D19 -0.12731 0.00000 -0.00001 -0.00002 -0.00003 -0.12735 D20 1.74016 0.00000 0.00001 -0.00003 -0.00002 1.74013 D21 -0.36638 0.00000 0.00002 -0.00004 -0.00002 -0.36640 D22 -2.45905 0.00000 0.00001 -0.00004 -0.00003 -2.45908 D23 -1.24398 0.00000 0.00001 0.00002 0.00004 -1.24394 D24 2.93267 0.00000 0.00002 0.00002 0.00004 2.93271 D25 0.84000 0.00000 0.00002 0.00002 0.00003 0.84003 D26 0.00825 0.00000 -0.00000 0.00001 0.00001 0.00826 D27 -3.08365 0.00000 0.00001 0.00002 0.00002 -3.08363 D28 -0.01046 -0.00000 0.00000 0.00001 0.00002 -0.01044 D29 -3.14076 -0.00000 0.00000 -0.00002 -0.00001 -3.14078 D30 1.21064 0.00000 -0.00000 -0.00000 -0.00001 1.21063 D31 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93216 0.00000 0.00002 0.00003 0.00004 -2.93212 D33 -2.99472 0.00000 -0.00001 0.00001 -0.00001 -2.99473 D34 1.19902 -0.00000 -0.00001 0.00001 0.00000 1.19903 D35 -0.85433 0.00000 0.00001 0.00003 0.00004 -0.85429 D36 -0.89334 -0.00000 -0.00001 0.00000 -0.00001 -0.89335 D37 -2.98279 -0.00000 -0.00001 0.00001 -0.00000 -2.98279 D38 1.24704 -0.00000 0.00001 0.00003 0.00004 1.24708 D39 -0.07130 -0.00000 0.00004 0.00004 0.00007 -0.07123 D40 -3.11466 -0.00000 0.00004 0.00003 0.00007 -3.11459 D41 1.94953 -0.00000 0.00003 0.00004 0.00007 1.94960 D42 -1.09382 -0.00000 0.00003 0.00003 0.00006 -1.09376 D43 -2.20311 0.00000 0.00002 0.00005 0.00007 -2.20304 D44 1.03672 0.00000 0.00002 0.00004 0.00006 1.03679 D45 0.08869 0.00000 0.00002 -0.00006 -0.00005 0.08864 D46 -3.02936 0.00000 0.00003 -0.00003 -0.00000 -3.02936 D47 -1.97933 0.00000 0.00000 -0.00009 -0.00009 -1.97941 D48 1.18581 0.00000 0.00001 -0.00005 -0.00004 1.18577 D49 2.20979 -0.00000 0.00002 -0.00009 -0.00006 2.20973 D50 -0.90825 0.00000 0.00003 -0.00005 -0.00002 -0.90828 D51 -3.07558 0.00000 0.00002 0.00001 0.00003 -3.07555 D52 -0.01190 0.00000 0.00001 -0.00001 -0.00000 -0.01190 D53 -0.03000 0.00000 0.00002 0.00001 0.00003 -0.02997 D54 3.03369 0.00000 0.00001 -0.00001 0.00000 3.03369 D55 0.05191 -0.00000 -0.00002 -0.00001 -0.00004 0.05187 D56 3.13479 -0.00000 -0.00003 -0.00001 -0.00004 3.13475 D57 -2.99251 -0.00000 -0.00002 -0.00001 -0.00004 -2.99255 D58 0.09037 -0.00000 -0.00003 -0.00001 -0.00004 0.09032 D59 3.14019 0.00000 0.00001 0.00001 0.00002 3.14020 D60 -0.06911 -0.00000 0.00001 -0.00001 -0.00000 -0.06911 D61 0.07360 0.00000 0.00001 0.00003 0.00004 0.07364 D62 -3.13570 0.00000 0.00001 0.00001 0.00002 -3.13567 D63 -3.10278 -0.00000 -0.00002 -0.00001 -0.00003 -3.10281 D64 0.10911 -0.00000 -0.00002 -0.00000 -0.00002 0.10909 D65 0.10738 -0.00000 -0.00002 0.00001 -0.00001 0.10737 D66 -2.96392 0.00000 -0.00002 0.00002 -0.00000 -2.96392 D67 -0.04635 0.00000 0.00000 -0.00000 -0.00000 -0.04635 D68 3.02146 -0.00000 0.00000 -0.00002 -0.00001 3.02144 D69 3.02930 0.00000 0.00001 0.00001 0.00002 3.02932 D70 -0.05174 0.00000 0.00002 0.00000 0.00003 -0.05171 D71 0.09385 0.00000 0.00004 0.00007 0.00011 0.09396 D72 -3.10414 0.00000 0.00003 0.00007 0.00010 -3.10404 D73 -3.07090 0.00000 0.00003 0.00004 0.00007 -3.07083 D74 0.01430 0.00000 0.00002 0.00004 0.00006 0.01435 D75 0.00797 -0.00000 -0.00000 -0.00004 -0.00004 0.00793 D76 3.13753 -0.00000 -0.00000 -0.00001 -0.00001 3.13753 D77 -3.12357 -0.00000 -0.00001 -0.00005 -0.00006 -3.12363 D78 0.00599 -0.00000 -0.00000 -0.00002 -0.00003 0.00597 D79 -3.05795 -0.00000 -0.00004 -0.00038 -0.00042 -3.05837 D80 0.08338 -0.00000 -0.00004 -0.00037 -0.00041 0.08297 D81 0.09626 -0.00000 -0.00004 -0.00041 -0.00045 0.09581 D82 -3.04559 -0.00000 -0.00004 -0.00041 -0.00045 -3.04604 D83 -3.13841 -0.00000 -0.00000 -0.00001 -0.00001 -3.13841 D84 0.01071 -0.00000 -0.00000 -0.00004 -0.00004 0.01067 D85 0.00344 -0.00000 0.00000 -0.00001 -0.00001 0.00343 D86 -3.13062 -0.00000 -0.00000 -0.00004 -0.00005 -3.13067 D87 3.13864 0.00000 -0.00000 0.00001 0.00001 3.13864 D88 -0.00182 0.00000 0.00000 0.00001 0.00001 -0.00181 D89 -0.00321 0.00000 -0.00000 0.00001 0.00001 -0.00319 D90 3.13952 0.00000 0.00000 0.00001 0.00001 3.13954 D91 -0.00124 -0.00000 -0.00000 0.00001 0.00001 -0.00124 D92 -3.14026 -0.00000 -0.00000 -0.00001 -0.00001 -3.14026 D93 3.13295 0.00000 0.00000 0.00004 0.00004 3.13299 D94 -0.00606 0.00000 0.00000 0.00002 0.00003 -0.00603 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D96 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D97 3.13780 0.00000 0.00000 0.00001 0.00002 3.13781 D98 -0.00260 0.00000 0.00000 0.00001 0.00001 -0.00258 D99 0.00147 -0.00000 -0.00000 -0.00000 -0.00001 0.00146 D100 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00057 D103 0.00077 0.00000 0.00000 -0.00000 -0.00000 0.00077 D104 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D105 -3.13998 -0.00000 -0.00000 -0.00001 -0.00001 -3.13998 D106 0.00046 -0.00000 -0.00000 -0.00001 -0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001600 0.000006 NO RMS Displacement 0.000262 0.000004 NO Predicted change in Energy=-2.125581D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229650 5.329634 7.763528 2 9 0 -0.202291 7.355744 1.467989 3 9 0 3.056898 10.102729 4.835404 4 8 0 2.796122 5.892558 5.092471 5 1 0 1.848754 5.714588 5.058378 6 7 0 4.822860 6.250372 1.485145 7 7 0 4.793615 8.246503 2.542636 8 7 0 4.713304 7.232962 3.432887 9 7 0 1.924852 7.702238 8.771204 10 7 0 -0.168797 9.200824 15.905119 11 6 0 4.861642 7.604339 1.395077 12 6 0 4.718770 6.055049 2.782040 13 6 0 4.479004 7.502717 4.825510 14 6 0 2.993845 7.285302 5.184860 15 6 0 2.087260 8.056332 4.170787 16 6 0 1.292241 7.347633 3.270931 17 6 0 0.558565 8.048238 2.330596 18 6 0 0.530766 9.442964 2.312406 19 6 0 1.359139 10.109935 3.179845 20 6 0 2.142887 9.441854 4.068131 21 6 0 2.642913 7.810232 6.510580 22 6 0 2.259824 7.094237 7.630094 23 6 0 1.764001 5.490348 9.380709 24 6 0 1.654568 6.828338 9.751642 25 6 0 1.266044 7.316146 11.080921 26 6 0 1.072107 6.442482 12.153778 27 6 0 0.702822 6.923173 13.395774 28 6 0 0.522699 8.296404 13.582250 29 6 0 0.717204 9.178742 12.515878 30 6 0 1.086081 8.688079 11.277978 31 6 0 0.141066 8.796477 14.864406 32 1 0 4.948419 8.130672 0.459459 33 1 0 4.647361 5.110676 3.292903 34 1 0 1.282432 6.269169 3.235326 35 1 0 -0.184550 9.942166 1.668040 36 1 0 2.662585 8.883247 6.635960 37 1 0 1.582741 4.618204 9.985973 38 1 0 1.215021 5.378585 12.028851 39 1 0 0.555033 6.244691 14.223032 40 1 0 0.577505 10.239514 12.664390 41 1 0 1.239004 9.359501 10.446233 42 1 0 4.764733 8.531187 5.012119 43 1 0 5.076300 6.831222 5.439760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046508 0.000000 3 F 5.660449 5.432101 0.000000 4 O 2.787887 4.926284 4.226065 0.000000 5 H 2.758823 4.448716 4.556875 0.964543 0.000000 6 N 6.854968 5.145317 5.402176 4.153132 4.679783 7 N 6.506900 5.187234 3.423236 4.004085 4.627284 8 N 5.342813 5.295185 3.598097 2.868186 3.626752 9 N 2.595681 7.614575 4.747042 4.191315 4.212080 10 N 9.328674 14.554593 11.565342 11.689684 11.570486 11 C 7.256640 5.070556 4.618971 4.568073 5.105725 12 C 5.615796 5.256937 4.833408 3.010162 3.678944 13 C 4.291134 5.762732 2.963536 2.344349 3.189020 14 C 3.325381 4.902590 2.839716 1.409740 1.947916 15 C 4.512531 3.610816 2.360011 2.456400 2.515645 16 C 5.013430 2.341857 3.626588 2.774331 2.484252 17 C 6.300799 1.342588 4.091046 4.157110 3.814617 18 C 7.037075 2.367890 3.630723 5.046383 4.814379 19 C 6.679762 3.599179 2.371353 4.848642 4.804965 20 C 5.529361 4.075838 1.364141 3.751465 3.867766 21 C 2.809632 5.807708 2.869345 2.389975 2.670450 22 C 1.769898 6.640929 4.182899 2.858526 2.947225 23 C 1.690542 8.364039 6.603441 4.428998 4.328973 24 C 2.555275 8.505586 6.071043 4.887402 4.827512 25 C 3.984955 9.724507 7.069561 6.342654 6.259038 26 C 4.674681 10.800197 8.419941 7.289493 7.174798 27 C 6.049196 11.969896 9.430333 8.624900 8.502118 28 C 6.750773 12.172337 9.283981 9.111711 9.004477 29 C 6.299838 11.234975 8.081931 8.380207 8.300306 30 C 4.993823 9.983533 6.884194 6.999976 6.935903 31 C 8.173351 13.478042 10.525648 10.534362 10.419810 32 H 8.281722 5.305418 5.159045 5.577305 6.049416 33 H 5.087215 5.647103 5.461636 2.697568 3.363601 34 H 4.720652 2.551182 4.517207 2.425300 1.987913 35 H 8.016157 2.594208 4.534860 6.083622 5.788016 36 H 3.753266 6.103173 2.210118 3.368146 3.632009 37 H 2.421547 9.123405 7.666910 5.200253 5.055098 38 H 4.384615 10.837423 8.800894 7.132840 7.007282 39 H 6.735493 12.825721 10.453294 9.408167 9.270685 40 H 7.131266 11.588081 8.213350 9.008453 8.941054 41 H 4.941468 9.311350 5.944622 6.565597 6.533465 42 H 4.924107 6.214005 2.327590 3.293060 4.054418 43 H 3.969644 6.626735 3.891785 2.490163 3.436478 6 7 8 9 10 6 N 0.000000 7 N 2.259133 0.000000 8 N 2.184304 1.351392 0.000000 9 N 7.974523 6.879032 6.040970 0.000000 10 N 15.542119 14.286084 13.537503 7.584317 0.000000 11 C 1.357513 1.316774 2.076678 7.939872 15.440058 12 C 1.315645 2.205762 1.345775 6.810969 14.352680 13 C 3.583943 2.421510 1.437729 4.704466 12.134387 14 C 4.254912 3.338327 2.455340 3.765427 11.339994 15 C 4.237649 3.164079 2.849306 4.616881 12.003924 16 C 4.105885 3.687547 3.426814 5.547877 12.852690 17 C 4.704394 4.244987 4.375109 6.593017 13.642770 18 C 5.412862 4.433554 4.861401 6.832985 13.612857 19 C 5.455786 3.959046 4.426221 6.113946 12.848878 20 C 4.903022 3.283649 3.448157 5.019233 12.063013 21 C 5.695642 4.534361 3.753926 2.374383 9.904384 22 C 6.711308 5.799141 4.863677 1.335666 8.877610 23 C 8.501423 7.970833 6.863795 2.299962 7.750565 24 C 8.871702 7.989654 7.031803 1.340900 6.842414 25 C 10.289108 9.285022 8.389455 2.432671 5.374353 26 C 11.310385 10.463182 9.483519 3.708904 4.818801 27 C 12.621033 11.673748 10.744257 4.846333 3.499175 28 C 13.000677 11.837073 11.031848 5.046309 2.586863 29 C 12.128844 10.814424 10.112152 4.202507 3.503204 30 C 10.761297 9.499842 8.764678 2.821230 4.821624 31 C 14.401614 13.182363 12.410866 6.442544 1.158704 32 H 2.145536 2.092129 3.114873 8.854976 16.306426 33 H 2.144224 3.227646 2.127919 6.643796 14.106476 34 H 3.949445 4.088774 3.569147 5.754332 13.085271 35 H 6.223901 5.331258 5.868854 7.740917 14.256376 36 H 6.174927 4.658544 4.145910 2.549176 9.697158 37 H 9.242642 8.881302 7.718830 3.332262 7.687950 38 H 11.177936 10.536582 9.464000 4.063925 5.616931 39 H 13.433844 12.585884 11.605823 5.807175 3.477365 40 H 12.606023 11.144396 10.552954 4.838389 3.483988 41 H 10.139616 8.737326 8.110484 2.454105 5.639727 42 H 4.200601 2.486006 2.044996 4.783597 11.976877 43 H 4.005072 3.236705 2.078630 4.667849 11.943609 11 12 13 14 15 11 C 0.000000 12 C 2.084316 0.000000 13 C 3.453203 2.515751 0.000000 14 C 4.237087 3.203504 1.543405 0.000000 15 C 3.950450 3.585889 2.540785 1.563562 0.000000 16 C 4.040464 3.694712 3.549117 2.561732 1.394292 17 C 4.425913 4.635074 4.678892 3.828770 2.392337 18 C 4.793592 5.407209 5.066442 4.355831 2.792670 19 C 4.661645 5.280860 4.386270 3.830262 2.393620 20 C 4.232411 4.445183 3.129108 2.573311 1.390433 21 C 5.579742 4.614311 2.511027 1.468413 2.417425 22 C 6.775329 5.534434 3.599625 2.560168 3.594747 23 C 8.822394 7.252033 5.671922 4.726470 5.816532 24 C 8.984412 7.652625 5.718304 4.781001 5.730718 25 C 10.335712 9.076514 7.034777 6.144085 6.998015 26 C 11.465607 10.063685 8.150740 7.277997 8.207508 27 C 12.719139 11.381249 9.383221 8.532234 9.396866 28 C 12.955021 11.801493 9.641721 8.811643 9.543643 29 C 11.971939 10.978051 8.723644 7.906455 8.530967 30 C 10.634899 9.607822 7.385889 6.537081 7.205111 31 C 14.322285 13.208118 11.012309 10.203706 10.894447 32 H 1.077004 3.123352 4.435885 5.183090 4.686759 33 H 3.141020 1.076067 2.845890 3.323043 4.000210 34 H 4.240275 3.472713 3.777353 2.786063 2.171816 35 H 5.568123 6.355566 6.137529 5.434073 3.870560 36 H 5.825660 5.203778 2.912554 2.183770 2.663056 37 H 9.668075 7.987231 6.583246 5.670565 6.774337 38 H 11.459885 9.911477 8.188629 7.323933 8.347472 39 H 13.599704 12.176575 10.261267 9.419088 10.328475 40 H 12.340801 11.503072 9.173864 8.396989 8.898704 41 H 9.905933 9.042568 6.748168 5.921470 6.465215 42 H 3.735162 3.332660 1.083611 2.172122 2.846434 43 H 4.123499 2.791729 1.088564 2.146574 3.470669 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426732 1.395122 0.000000 19 C 2.764613 2.369122 1.372408 0.000000 20 C 2.396849 2.733362 2.383591 1.360017 0.000000 21 C 3.540288 4.676902 4.975103 4.246235 2.979559 22 C 4.472441 5.647041 6.064979 5.450724 4.267618 23 C 6.403237 7.596049 8.191761 7.743075 6.631850 24 C 6.511571 7.600085 7.965013 7.351508 6.274649 25 C 7.810097 8.809351 9.052671 8.380986 7.380157 26 C 8.931558 9.966799 10.302843 9.698664 8.690253 27 C 10.150863 11.123162 11.367498 10.721540 9.768443 28 C 10.383432 11.254448 11.328021 10.592383 9.718824 29 C 9.442069 10.249057 10.208596 9.404293 8.571245 30 C 8.121090 8.985728 9.014417 8.226543 7.325771 31 C 11.740231 12.563063 12.574678 11.821077 10.999244 32 H 4.678158 4.772710 4.967009 4.919442 4.755283 33 H 4.032529 5.125773 6.056108 5.984796 5.062851 34 H 1.079096 2.123112 3.389655 3.841933 3.391146 35 H 3.388476 2.139665 1.084475 2.167181 3.380490 36 H 3.944538 4.864185 4.852944 3.892104 2.678783 37 H 7.254375 8.450968 9.125163 8.748285 7.655208 38 H 8.976874 10.080383 10.554463 10.035505 8.985775 39 H 11.032156 12.028417 12.332581 11.727689 10.764068 40 H 9.854486 10.563585 10.382690 9.517580 8.773959 41 H 7.452208 8.248998 8.165030 7.306024 6.442358 42 H 4.060879 5.011552 5.103555 4.177051 2.931639 43 H 4.391993 5.617647 6.104378 5.447428 4.159529 21 22 23 24 25 21 C 0.000000 22 C 1.383010 0.000000 23 C 3.793677 2.425480 0.000000 24 C 3.527807 2.222162 1.392761 0.000000 25 C 4.798740 3.597923 2.544056 1.468295 0.000000 26 C 6.015302 4.722201 3.012506 2.501681 1.397112 27 C 7.208101 5.974662 4.393158 3.767561 2.414579 28 C 7.398661 6.315931 5.202666 4.255574 2.787493 29 C 6.453277 5.531341 4.952708 3.747540 2.414455 30 C 5.091407 4.150309 3.779509 2.472148 1.397648 31 C 8.776009 7.728003 6.605705 5.683715 4.215652 32 H 6.483371 7.727919 9.833642 9.944354 11.271148 33 H 4.653908 5.333486 6.746799 7.322737 8.772151 34 H 3.866920 4.577119 6.213228 6.550842 7.915162 35 H 5.999157 7.044981 9.115964 8.855670 9.879399 36 H 1.080494 2.085923 4.455654 3.866034 4.915670 37 H 4.836462 3.484157 1.076956 2.223682 2.928838 38 H 6.197023 4.835715 2.706756 2.735081 2.157618 39 H 8.141995 6.862571 5.047646 4.641439 3.395057 40 H 6.930851 6.169854 5.894481 4.613056 3.395224 41 H 4.456518 3.755547 4.047382 2.657430 2.139827 42 H 2.695790 3.897843 6.110292 5.919112 7.109677 43 H 2.833106 3.577607 5.319807 5.504596 6.824654 26 27 28 29 30 26 C 0.000000 27 C 1.382023 0.000000 28 C 2.404040 1.397491 0.000000 29 C 2.782839 2.421160 1.397677 0.000000 30 C 2.410379 2.783315 2.404263 1.381744 0.000000 31 C 3.708859 2.445755 1.428160 2.448192 3.710427 32 H 12.435147 13.668627 13.849986 12.820252 11.500813 33 H 9.647345 10.996024 11.533966 10.819361 9.446796 34 H 8.922615 10.197959 10.570985 9.742369 8.400829 35 H 11.125542 12.142549 12.048118 10.911992 9.774362 36 H 6.239653 7.306000 7.292081 6.200424 4.906300 37 H 2.878909 4.208785 5.252242 5.286594 4.298817 38 H 1.080698 2.125224 3.377281 3.863446 3.396055 39 H 2.142031 1.080063 2.149691 3.398430 3.863353 40 H 3.863005 3.398345 2.149686 1.080189 2.141901 41 H 3.384164 3.863027 3.387901 2.142051 1.079812 42 H 8.306712 9.453597 9.565413 8.550335 7.267605 43 H 7.827051 9.079313 9.443632 8.636204 7.311262 31 32 33 34 35 31 C 0.000000 32 H 15.200541 0.000000 33 H 12.953436 4.152037 0.000000 34 H 11.955146 4.960855 3.559237 0.000000 35 H 13.250008 5.575800 7.023591 4.254331 0.000000 36 H 8.606562 6.628768 5.417348 4.505834 5.823034 37 H 6.582970 10.696714 7.377779 6.956084 10.032741 38 H 4.568998 12.464472 9.389863 8.838765 11.407518 39 H 2.663520 14.570336 11.726076 11.011784 13.109010 40 H 2.667004 13.134399 11.432125 10.255136 11.026734 41 H 4.587235 10.724058 8.991081 7.845331 8.911940 42 H 10.886516 4.573933 3.830062 4.516651 6.137518 43 H 10.818628 5.148623 2.784468 4.423671 7.181949 36 37 38 39 40 36 H 0.000000 37 H 5.529850 0.000000 38 H 6.592523 2.210598 0.000000 39 H 8.304662 4.653419 2.449522 0.000000 40 H 6.521425 6.307419 4.943579 4.288180 0.000000 41 H 4.095311 4.775969 4.284034 4.943083 2.476333 42 H 2.679521 7.083483 8.471946 10.382223 8.888673 43 H 3.386402 6.145767 7.774043 9.896047 9.167927 41 42 43 41 H 0.000000 42 H 6.530425 0.000000 43 H 6.795719 1.780402 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367628 0.0584606 0.0557291 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5507017232 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5154522870 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000392 -0.000211 0.000114 Rot= 1.000000 0.000004 -0.000001 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2566 1757. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136431 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001191 -0.000004941 0.000001155 2 9 0.000000844 0.000002582 0.000002671 3 9 0.000002110 -0.000000253 0.000002354 4 8 -0.000007211 -0.000009359 0.000000568 5 1 0.000003696 0.000000859 -0.000000601 6 7 -0.000000578 -0.000002159 0.000001238 7 7 0.000005964 -0.000001074 -0.000001656 8 7 -0.000007220 -0.000002355 0.000001928 9 7 0.000000606 -0.000001822 -0.000003397 10 7 0.000001174 0.000000364 0.000001449 11 6 -0.000004682 0.000002297 -0.000001306 12 6 0.000003004 -0.000001630 -0.000004363 13 6 -0.000001508 -0.000002037 -0.000000223 14 6 0.000003224 0.000012526 -0.000003063 15 6 0.000000420 -0.000004321 0.000002621 16 6 -0.000000591 0.000002411 -0.000000087 17 6 -0.000003053 -0.000004120 -0.000003752 18 6 -0.000000156 0.000003986 0.000001250 19 6 0.000002301 0.000000206 0.000001487 20 6 -0.000003227 0.000000980 -0.000002963 21 6 -0.000002395 -0.000001294 0.000001530 22 6 -0.000001001 0.000006787 0.000000956 23 6 -0.000001164 0.000001256 -0.000000083 24 6 0.000001074 -0.000001250 0.000000792 25 6 0.000000913 -0.000001283 0.000000754 26 6 0.000000129 -0.000000911 -0.000000201 27 6 0.000000945 -0.000001396 0.000000681 28 6 0.000000335 0.000000913 0.000002061 29 6 0.000001633 0.000001105 -0.000001541 30 6 0.000001217 0.000002267 0.000001577 31 6 0.000003134 -0.000000622 -0.000002042 32 1 -0.000001005 -0.000000733 0.000000266 33 1 -0.000001617 0.000000849 -0.000000368 34 1 -0.000000803 0.000000897 0.000000679 35 1 -0.000000024 0.000000499 0.000000625 36 1 0.000000113 -0.000000160 -0.000000687 37 1 -0.000000334 0.000000535 -0.000000544 38 1 -0.000000585 0.000000901 0.000000635 39 1 0.000000824 0.000000256 -0.000000571 40 1 0.000001861 -0.000000383 0.000000165 41 1 0.000000873 -0.000000324 0.000000882 42 1 0.000000149 -0.000000878 -0.000000246 43 1 -0.000000577 0.000000830 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012526 RMS 0.000002518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008764 RMS 0.000001219 Search for a local minimum. Step number 16 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.31D-09 DEPred=-2.13D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.01D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00138 0.00553 0.00584 0.01050 0.01239 Eigenvalues --- 0.01335 0.01538 0.01655 0.01730 0.01836 Eigenvalues --- 0.01857 0.01890 0.02073 0.02110 0.02118 Eigenvalues --- 0.02121 0.02182 0.02187 0.02196 0.02223 Eigenvalues --- 0.02226 0.02229 0.02251 0.02252 0.02260 Eigenvalues --- 0.02286 0.02297 0.02360 0.02443 0.02518 Eigenvalues --- 0.02546 0.02585 0.03401 0.03647 0.05295 Eigenvalues --- 0.05548 0.05706 0.06388 0.06843 0.07305 Eigenvalues --- 0.08130 0.08221 0.09333 0.12714 0.13146 Eigenvalues --- 0.15715 0.15829 0.15974 0.15985 0.16003 Eigenvalues --- 0.16004 0.16006 0.16016 0.16078 0.16092 Eigenvalues --- 0.16383 0.17185 0.19955 0.22025 0.22347 Eigenvalues --- 0.22895 0.23066 0.23394 0.23639 0.23749 Eigenvalues --- 0.23925 0.24445 0.24752 0.24945 0.24981 Eigenvalues --- 0.25051 0.25528 0.25866 0.25959 0.26318 Eigenvalues --- 0.27736 0.29238 0.30136 0.34447 0.34824 Eigenvalues --- 0.34920 0.35433 0.35525 0.35683 0.35811 Eigenvalues --- 0.35874 0.35900 0.35962 0.36014 0.36167 Eigenvalues --- 0.36354 0.36534 0.36961 0.37459 0.39259 Eigenvalues --- 0.40805 0.41346 0.42251 0.42387 0.42953 Eigenvalues --- 0.44431 0.44966 0.45539 0.46142 0.46624 Eigenvalues --- 0.46890 0.47287 0.47327 0.47525 0.49238 Eigenvalues --- 0.49422 0.51277 0.52408 0.52551 0.53410 Eigenvalues --- 0.54230 0.54715 0.55610 0.56839 0.57015 Eigenvalues --- 0.61265 0.67813 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.00781369D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85110 -0.85110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030556 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34462 0.00000 -0.00000 0.00001 0.00000 3.34463 R2 3.19466 0.00000 0.00001 -0.00001 0.00001 3.19467 R3 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R4 2.57785 0.00000 -0.00000 0.00000 0.00000 2.57785 R5 1.82272 -0.00000 -0.00000 -0.00000 -0.00000 1.82272 R6 2.66402 0.00001 -0.00003 0.00003 -0.00000 2.66402 R7 2.56533 0.00000 -0.00000 0.00000 -0.00000 2.56533 R8 2.48621 -0.00000 -0.00000 0.00000 -0.00000 2.48621 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48834 -0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.71691 0.00000 -0.00000 0.00000 0.00000 2.71692 R13 2.52404 -0.00000 -0.00000 -0.00000 -0.00000 2.52404 R14 2.53393 0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00001 2.91661 R19 2.04773 -0.00000 -0.00001 0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95470 -0.00000 0.00005 -0.00003 0.00001 2.95472 R22 2.77490 0.00000 -0.00000 0.00000 0.00000 2.77490 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 -0.00001 0.00001 -0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00001 2.63640 R28 2.59347 0.00000 -0.00000 -0.00000 -0.00000 2.59347 R29 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R30 2.57006 -0.00000 0.00000 -0.00000 -0.00000 2.57006 R31 2.61351 -0.00000 0.00001 -0.00000 0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 -0.00001 0.00000 -0.00000 2.63193 R34 2.03515 -0.00000 -0.00000 0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00001 -0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64117 0.00000 0.00000 0.00000 0.00000 2.64117 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61112 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04055 A1 1.55283 -0.00000 0.00000 -0.00000 -0.00000 1.55283 A2 1.89902 0.00000 0.00001 -0.00000 0.00001 1.89903 A3 1.78824 0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78382 0.00000 -0.00000 0.00000 0.00000 1.78383 A5 1.91518 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10257 -0.00000 -0.00000 0.00000 0.00000 2.10257 A7 2.25665 0.00000 -0.00000 0.00001 0.00001 2.25666 A8 1.95903 0.00000 0.00000 0.00000 0.00000 1.95904 A9 2.01209 -0.00000 0.00000 -0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 0.00000 2.15001 A11 2.12107 0.00000 -0.00001 0.00000 -0.00000 2.12106 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92529 A13 2.21871 0.00000 -0.00001 0.00001 -0.00000 2.21871 A14 2.13919 -0.00000 0.00000 -0.00001 -0.00000 2.13919 A15 1.93468 0.00000 0.00000 0.00001 0.00001 1.93469 A16 1.87750 -0.00000 -0.00000 0.00000 0.00000 1.87750 A17 1.91922 -0.00000 0.00001 -0.00001 -0.00000 1.91921 A18 1.92552 -0.00000 -0.00000 0.00000 0.00000 1.92553 A19 1.88569 -0.00000 -0.00001 0.00000 -0.00000 1.88569 A20 1.92156 -0.00000 0.00000 -0.00001 -0.00001 1.92155 A21 1.83265 -0.00000 0.00000 0.00000 0.00001 1.83266 A22 1.94266 0.00000 -0.00001 0.00001 0.00000 1.94266 A23 1.95932 -0.00000 0.00002 -0.00002 0.00001 1.95932 A24 1.91502 0.00000 -0.00001 0.00002 0.00001 1.91503 A25 1.97123 0.00000 0.00002 0.00000 0.00002 1.97125 A26 1.84491 -0.00000 -0.00003 -0.00001 -0.00004 1.84486 A27 2.09271 0.00000 -0.00003 0.00003 0.00000 2.09271 A28 2.11305 -0.00000 0.00001 -0.00002 -0.00000 2.11305 A29 2.07334 0.00000 0.00001 -0.00001 0.00000 2.07334 A30 2.07570 0.00000 -0.00001 0.00000 -0.00000 2.07570 A31 2.13467 -0.00000 -0.00000 0.00001 0.00000 2.13468 A32 2.07025 0.00000 0.00001 -0.00001 -0.00000 2.07025 A33 2.06702 0.00000 0.00000 -0.00000 0.00000 2.06702 A34 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07268 -0.00000 0.00000 -0.00001 -0.00000 2.07267 A38 2.15312 0.00000 -0.00000 0.00000 -0.00000 2.15312 A39 2.11991 -0.00000 0.00001 -0.00001 -0.00000 2.11990 A40 2.05786 -0.00000 0.00001 -0.00002 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 0.00000 0.00000 2.11240 A42 2.11141 0.00000 -0.00001 0.00001 0.00000 2.11141 A43 2.22931 0.00000 -0.00001 0.00001 0.00000 2.22931 A44 2.04364 -0.00000 -0.00001 -0.00000 -0.00001 2.04363 A45 2.01002 -0.00000 0.00001 -0.00001 0.00000 2.01002 A46 1.96618 -0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 -0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00001 -0.00000 0.00000 2.12395 A49 1.94738 0.00000 -0.00001 0.00001 0.00000 1.94738 A50 2.10249 -0.00000 -0.00001 -0.00000 -0.00001 2.10248 A51 2.23327 -0.00000 0.00001 -0.00000 0.00001 2.23328 A52 1.99932 -0.00000 0.00000 -0.00000 -0.00000 1.99931 A53 2.09297 0.00000 -0.00001 0.00000 -0.00000 2.09297 A54 2.19084 0.00000 0.00000 0.00000 0.00001 2.19084 A55 2.12255 0.00000 0.00001 -0.00000 0.00001 2.12256 A56 2.08040 -0.00000 -0.00000 0.00000 -0.00000 2.08040 A57 2.08023 -0.00000 -0.00001 0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10422 0.00000 0.00000 0.00000 0.00001 2.10423 A60 2.07331 -0.00000 -0.00001 -0.00000 -0.00001 2.07330 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09144 0.00000 -0.00000 0.00000 0.00000 2.09144 A64 2.09507 0.00000 -0.00000 0.00000 -0.00000 2.09507 A65 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A66 2.09567 0.00000 0.00000 -0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A71 2.07547 -0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A73 3.14034 -0.00000 0.00001 -0.00001 -0.00000 3.14034 A74 3.14134 -0.00000 -0.00002 0.00001 -0.00001 3.14133 D1 -0.00320 0.00000 -0.00002 0.00007 0.00004 -0.00316 D2 3.08639 0.00000 -0.00004 0.00005 0.00001 3.08640 D3 -0.00253 -0.00000 0.00003 -0.00007 -0.00004 -0.00257 D4 3.12989 -0.00000 0.00005 -0.00001 0.00004 3.12992 D5 -2.86438 0.00000 -0.00017 0.00020 0.00003 -2.86434 D6 -0.79346 0.00000 -0.00018 0.00023 0.00005 -0.79341 D7 1.27070 -0.00000 -0.00021 0.00021 -0.00000 1.27070 D8 0.00410 0.00000 -0.00002 0.00006 0.00004 0.00414 D9 3.13871 -0.00000 0.00001 -0.00003 -0.00001 3.13869 D10 -0.01322 0.00000 -0.00001 0.00002 0.00000 -0.01321 D11 3.12999 -0.00000 0.00001 -0.00003 -0.00002 3.12997 D12 -0.01441 0.00000 -0.00005 0.00012 0.00007 -0.01433 D13 -3.02667 0.00000 -0.00001 0.00005 0.00004 -3.02663 D14 0.00639 -0.00000 0.00004 -0.00011 -0.00007 0.00632 D15 -3.12835 -0.00000 0.00001 -0.00003 -0.00001 -3.12836 D16 0.01832 -0.00000 0.00004 -0.00009 -0.00005 0.01827 D17 -3.12480 -0.00000 0.00002 -0.00004 -0.00003 -3.12483 D18 3.01577 -0.00000 -0.00000 -0.00002 -0.00002 3.01575 D19 -0.12735 0.00000 -0.00003 0.00003 -0.00000 -0.12735 D20 1.74013 0.00000 -0.00002 0.00003 0.00001 1.74014 D21 -0.36640 0.00000 -0.00002 0.00001 -0.00000 -0.36640 D22 -2.45908 0.00000 -0.00002 0.00003 0.00001 -2.45907 D23 -1.24394 -0.00000 0.00003 -0.00005 -0.00002 -1.24397 D24 2.93271 -0.00000 0.00003 -0.00007 -0.00003 2.93268 D25 0.84003 -0.00000 0.00003 -0.00005 -0.00003 0.84000 D26 0.00826 -0.00000 0.00001 -0.00004 -0.00004 0.00823 D27 -3.08363 0.00000 0.00002 -0.00003 -0.00001 -3.08364 D28 -0.01044 -0.00000 0.00002 -0.00001 0.00001 -0.01044 D29 -3.14078 0.00000 -0.00001 0.00001 -0.00000 -3.14078 D30 1.21063 0.00000 -0.00001 0.00002 0.00001 1.21065 D31 -0.87880 -0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93212 0.00000 0.00004 0.00000 0.00004 -2.93208 D33 -2.99473 0.00000 -0.00001 0.00003 0.00002 -2.99470 D34 1.19903 -0.00000 0.00000 0.00001 0.00001 1.19903 D35 -0.85429 0.00000 0.00003 0.00001 0.00005 -0.85425 D36 -0.89335 -0.00000 -0.00001 0.00002 0.00001 -0.89334 D37 -2.98279 -0.00000 -0.00000 0.00000 0.00000 -2.98279 D38 1.24708 -0.00000 0.00003 0.00001 0.00004 1.24712 D39 -0.07123 -0.00000 0.00006 -0.00003 0.00004 -0.07119 D40 -3.11459 -0.00000 0.00006 -0.00002 0.00004 -3.11455 D41 1.94960 -0.00000 0.00006 -0.00001 0.00005 1.94965 D42 -1.09376 -0.00000 0.00005 -0.00000 0.00005 -1.09370 D43 -2.20304 0.00000 0.00006 -0.00001 0.00005 -2.20298 D44 1.03679 0.00000 0.00006 0.00000 0.00006 1.03685 D45 0.08864 0.00000 -0.00004 0.00001 -0.00003 0.08861 D46 -3.02936 0.00000 -0.00000 -0.00001 -0.00001 -3.02937 D47 -1.97941 0.00000 -0.00007 0.00001 -0.00006 -1.97947 D48 1.18577 0.00000 -0.00004 -0.00000 -0.00004 1.18573 D49 2.20973 0.00000 -0.00005 0.00000 -0.00005 2.20968 D50 -0.90828 0.00000 -0.00002 -0.00001 -0.00003 -0.90831 D51 -3.07555 0.00000 0.00002 -0.00001 0.00001 -3.07554 D52 -0.01190 0.00000 -0.00000 -0.00001 -0.00001 -0.01191 D53 -0.02997 0.00000 0.00003 -0.00002 0.00001 -0.02996 D54 3.03369 0.00000 0.00000 -0.00002 -0.00001 3.03368 D55 0.05187 -0.00000 -0.00003 0.00003 -0.00000 0.05187 D56 3.13475 0.00000 -0.00004 0.00004 -0.00000 3.13475 D57 -2.99255 -0.00000 -0.00003 0.00003 -0.00000 -2.99255 D58 0.09032 -0.00000 -0.00004 0.00004 0.00000 0.09032 D59 3.14020 0.00000 0.00001 -0.00000 0.00001 3.14021 D60 -0.06911 0.00000 -0.00000 -0.00001 -0.00002 -0.06913 D61 0.07364 0.00000 0.00004 -0.00001 0.00003 0.07367 D62 -3.13567 0.00000 0.00002 -0.00002 0.00000 -3.13567 D63 -3.10281 -0.00000 -0.00003 0.00002 -0.00001 -3.10282 D64 0.10909 -0.00000 -0.00002 0.00002 0.00001 0.10909 D65 0.10737 0.00000 -0.00001 0.00003 0.00002 0.10739 D66 -2.96392 0.00000 -0.00000 0.00003 0.00003 -2.96389 D67 -0.04635 -0.00000 -0.00000 -0.00001 -0.00001 -0.04636 D68 3.02144 -0.00000 -0.00001 -0.00001 -0.00002 3.02142 D69 3.02932 0.00000 0.00002 -0.00002 0.00000 3.02932 D70 -0.05171 0.00000 0.00003 -0.00003 -0.00000 -0.05172 D71 0.09396 0.00000 0.00010 -0.00000 0.00009 0.09405 D72 -3.10404 -0.00000 0.00008 -0.00002 0.00006 -3.10398 D73 -3.07083 0.00000 0.00006 0.00001 0.00007 -3.07077 D74 0.01435 0.00000 0.00005 -0.00001 0.00004 0.01439 D75 0.00793 0.00000 -0.00003 0.00006 0.00003 0.00795 D76 3.13753 0.00000 -0.00001 0.00004 0.00004 3.13757 D77 -3.12363 0.00000 -0.00005 -0.00000 -0.00005 -3.12369 D78 0.00597 -0.00000 -0.00002 -0.00002 -0.00004 0.00592 D79 -3.05837 -0.00000 -0.00035 -0.00013 -0.00048 -3.05885 D80 0.08297 -0.00000 -0.00035 -0.00012 -0.00047 0.08250 D81 0.09581 -0.00000 -0.00039 -0.00011 -0.00049 0.09531 D82 -3.04604 -0.00000 -0.00038 -0.00010 -0.00048 -3.04652 D83 -3.13841 -0.00000 -0.00001 -0.00000 -0.00001 -3.13842 D84 0.01067 -0.00000 -0.00004 -0.00001 -0.00005 0.01062 D85 0.00343 -0.00000 -0.00001 -0.00001 -0.00002 0.00341 D86 -3.13067 -0.00000 -0.00004 -0.00002 -0.00006 -3.13073 D87 3.13864 0.00000 0.00001 -0.00000 0.00001 3.13865 D88 -0.00181 0.00000 0.00001 0.00000 0.00001 -0.00181 D89 -0.00319 0.00000 0.00001 0.00001 0.00002 -0.00318 D90 3.13954 0.00000 0.00001 0.00001 0.00002 3.13955 D91 -0.00124 0.00000 0.00000 0.00000 0.00001 -0.00123 D92 -3.14026 -0.00000 -0.00000 -0.00000 -0.00001 -3.14027 D93 3.13299 0.00000 0.00003 0.00001 0.00005 3.13304 D94 -0.00603 0.00000 0.00002 0.00001 0.00003 -0.00600 D95 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00001 -0.00000 3.14156 D97 3.13781 0.00000 0.00001 0.00001 0.00002 3.13783 D98 -0.00258 0.00000 0.00001 0.00000 0.00001 -0.00257 D99 0.00146 -0.00000 -0.00001 -0.00000 -0.00001 0.00145 D100 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D102 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D103 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00077 D104 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.13998 -0.00000 -0.00001 -0.00000 -0.00001 -3.13999 D106 0.00046 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001868 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-1.491928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229937 5.329606 7.763596 2 9 0 -0.202490 7.355566 1.468248 3 9 0 3.056894 10.102694 4.835358 4 8 0 2.796307 5.892523 5.092486 5 1 0 1.848951 5.714495 5.058407 6 7 0 4.822874 6.250511 1.485043 7 7 0 4.793564 8.246624 2.542569 8 7 0 4.713344 7.233065 3.432808 9 7 0 1.924903 7.702211 8.771191 10 7 0 -0.168976 9.200909 15.905012 11 6 0 4.861526 7.604482 1.394993 12 6 0 4.718883 6.055162 2.781941 13 6 0 4.479082 7.502786 4.825445 14 6 0 2.993956 7.285278 5.184865 15 6 0 2.087260 8.056263 4.170849 16 6 0 1.292188 7.347525 3.271068 17 6 0 0.558424 8.048093 2.330776 18 6 0 0.530578 9.442822 2.312574 19 6 0 1.359001 10.109832 3.179935 20 6 0 2.142839 9.441784 4.068165 21 6 0 2.643017 7.810205 6.510584 22 6 0 2.259949 7.094209 7.630106 23 6 0 1.764179 5.490329 9.380748 24 6 0 1.654642 6.828319 9.751644 25 6 0 1.266052 7.316143 11.080901 26 6 0 1.071580 6.442454 12.153642 27 6 0 0.702253 6.923168 13.395614 28 6 0 0.522613 8.296450 13.582188 29 6 0 0.717639 9.178812 12.515930 30 6 0 1.086558 8.688125 11.278053 31 6 0 0.140934 8.796545 14.864319 32 1 0 4.948209 8.130837 0.459379 33 1 0 4.647578 5.110778 3.292795 34 1 0 1.282413 6.269060 3.235472 35 1 0 -0.184820 9.941990 1.668274 36 1 0 2.662647 8.883222 6.635946 37 1 0 1.583003 4.618182 9.986032 38 1 0 1.214071 5.378510 12.028639 39 1 0 0.554045 6.244663 14.222778 40 1 0 0.578311 10.239623 12.664513 41 1 0 1.239877 9.359566 10.446397 42 1 0 4.764763 8.531266 5.012061 43 1 0 5.076443 6.831317 5.439660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046462 0.000000 3 F 5.660460 5.432101 0.000000 4 O 2.787917 4.926294 4.226056 0.000000 5 H 2.758866 4.448681 4.556881 0.964541 0.000000 6 N 6.855043 5.145455 5.402092 4.153164 4.679793 7 N 6.506943 5.187360 3.423142 4.004111 4.627296 8 N 5.342864 5.295273 3.598019 2.868208 3.626759 9 N 2.595679 7.614390 4.747052 4.191322 4.212072 10 N 9.328688 14.554263 11.565323 11.689697 11.570477 11 C 7.256682 5.070659 4.618860 4.568084 5.105709 12 C 5.615886 5.257067 4.833347 3.010211 3.678976 13 C 4.291165 5.762773 2.963484 2.344352 3.189020 14 C 3.325393 4.902596 2.839709 1.409739 1.947919 15 C 4.512522 3.610814 2.360008 2.456406 2.515637 16 C 5.013400 2.341855 3.626589 2.774340 2.484221 17 C 6.300767 1.342586 4.091047 4.157119 3.814592 18 C 7.037045 2.367891 3.630722 5.046390 4.814367 19 C 6.679749 3.599181 2.371354 4.848648 4.804966 20 C 5.529359 4.075837 1.364141 3.751467 3.867769 21 C 2.809635 5.807646 2.869352 2.389980 2.670461 22 C 1.769899 6.640814 4.182908 2.858539 2.947231 23 C 1.690545 8.363884 6.603453 4.429023 4.328980 24 C 2.555276 8.505385 6.071055 4.887419 4.827508 25 C 3.984960 9.724262 7.069568 6.342671 6.259032 26 C 4.674689 10.799754 8.419983 7.289515 7.174719 27 C 6.049205 11.969444 9.430361 8.624919 8.502049 28 C 6.750787 12.172041 9.283972 9.111728 9.004471 29 C 6.299850 11.234863 8.081885 8.380219 8.300362 30 C 4.993834 9.983468 6.884152 6.999991 6.935973 31 C 8.173363 13.477726 10.525632 10.534376 10.419802 32 H 8.281756 5.305521 5.158922 5.577312 6.049394 33 H 5.087331 5.647230 5.461593 2.697632 3.363655 34 H 4.720624 2.551178 4.517207 2.425316 1.987863 35 H 8.016115 2.594207 4.534860 6.083627 5.788000 36 H 3.753269 6.103101 2.210126 3.368147 3.632020 37 H 2.421542 9.123262 7.666920 5.200273 5.055108 38 H 4.384628 10.836847 8.800978 7.132875 7.007146 39 H 6.735501 12.825151 10.453340 9.408186 9.270575 40 H 7.131277 11.588088 8.213269 9.008461 8.941150 41 H 4.941479 9.311476 5.944539 6.565608 6.533601 42 H 4.924117 6.214055 2.327536 3.293062 4.054419 43 H 3.969687 6.626770 3.891743 2.490158 3.436474 6 7 8 9 10 6 N 0.000000 7 N 2.259134 0.000000 8 N 2.184307 1.351392 0.000000 9 N 7.974561 6.879051 6.041013 0.000000 10 N 15.542165 14.286090 13.537553 7.584314 0.000000 11 C 1.357513 1.316774 2.076680 7.939875 15.440051 12 C 1.315644 2.205761 1.345776 6.811036 14.352765 13 C 3.583946 2.421512 1.437730 4.704520 12.134449 14 C 4.254922 3.338338 2.455346 3.765427 11.339988 15 C 4.237673 3.164114 2.849329 4.616802 12.003808 16 C 4.105979 3.687645 3.426889 5.547745 12.852493 17 C 4.704476 4.245078 4.375169 6.592863 13.642506 18 C 5.412898 4.433604 4.861428 6.832832 13.612577 19 C 5.455771 3.959042 4.426212 6.113839 12.848675 20 C 4.902992 3.283626 3.448132 5.019169 12.062896 21 C 5.695655 4.534365 3.753938 2.374383 9.904374 22 C 6.711349 5.799164 4.863717 1.335663 8.877608 23 C 8.501509 7.970887 6.863869 2.299960 7.750581 24 C 8.871766 7.989693 7.031868 1.340902 6.842419 25 C 10.289171 9.285055 8.389520 2.432672 5.374356 26 C 11.310528 10.463313 9.483694 3.708925 4.818799 27 C 12.621160 11.673858 10.744413 4.846346 3.499174 28 C 13.000731 11.837090 11.031905 5.046308 2.586862 29 C 12.128824 10.814346 10.112107 4.202488 3.503205 30 C 10.761276 9.499764 8.764625 2.821207 4.821624 31 C 14.401662 13.182372 12.410917 6.442540 1.158704 32 H 2.145536 2.092128 3.114873 8.854960 16.306385 33 H 2.144222 3.227643 2.127918 6.643893 14.106608 34 H 3.949583 4.088894 3.569248 5.754207 13.085087 35 H 6.223953 5.331320 5.868889 7.740734 14.256022 36 H 6.174913 4.658519 4.145898 2.549181 9.697144 37 H 9.242731 8.881353 7.718899 3.332262 7.687987 38 H 11.178160 10.536811 9.464281 4.063968 5.616922 39 H 13.434017 12.586050 11.606040 5.807194 3.477364 40 H 12.605946 11.144244 10.552832 4.838360 3.483992 41 H 10.139524 8.737152 8.110327 2.454057 5.639727 42 H 4.200604 2.486009 2.044996 4.783639 11.976919 43 H 4.005075 3.236703 2.078629 4.667951 11.943742 11 12 13 14 15 11 C 0.000000 12 C 2.084314 0.000000 13 C 3.453203 2.515756 0.000000 14 C 4.237079 3.203529 1.543402 0.000000 15 C 3.950448 3.585932 2.540796 1.563568 0.000000 16 C 4.040527 3.694819 3.549153 2.561739 1.394294 17 C 4.425965 4.635164 4.678920 3.828776 2.392336 18 C 4.793596 5.407258 5.066453 4.355833 2.792667 19 C 4.661596 5.280867 4.386263 3.830265 2.393620 20 C 4.232350 4.445175 3.129092 2.573312 1.390432 21 C 5.579730 4.614345 2.511043 1.468414 2.417390 22 C 6.775340 5.534499 3.599668 2.560172 3.594695 23 C 8.822443 7.252142 5.671990 4.726482 5.816481 24 C 8.984440 7.652719 5.718374 4.781009 5.730644 25 C 10.335734 9.076610 7.034850 6.144090 6.997927 26 C 11.465711 10.063876 8.150941 7.278031 8.207373 27 C 12.719224 11.381424 9.383400 8.532258 9.396725 28 C 12.955026 11.801584 9.641789 8.811642 9.543538 29 C 11.971866 10.978055 8.723593 7.906429 8.530906 30 C 10.634827 9.607820 7.385824 6.537055 7.205068 31 C 14.322282 13.208205 11.012372 10.203701 10.894334 32 H 1.077003 3.123349 4.435883 5.183077 4.686747 33 H 3.141017 1.076066 2.845894 3.323078 4.000262 34 H 4.240373 3.472862 3.777405 2.786075 2.171820 35 H 5.568145 6.355627 6.137542 5.434073 3.870554 36 H 5.825619 5.203786 2.912551 2.183765 2.663013 37 H 9.668126 7.987339 6.583302 5.670573 6.774292 38 H 11.460075 9.911760 8.188947 7.324002 8.347317 39 H 13.599837 12.176803 10.261513 9.419125 10.328307 40 H 12.340664 11.503012 9.173727 8.396942 8.898669 41 H 9.905785 9.042480 6.747976 5.921417 6.465227 42 H 3.735167 3.332661 1.083610 2.172120 2.846452 43 H 4.123506 2.791726 1.088563 2.146568 3.470676 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764617 2.369127 1.372407 0.000000 20 C 2.396851 2.733362 2.383587 1.360016 0.000000 21 C 3.540236 4.676849 4.975050 4.246199 2.979537 22 C 4.472353 5.646944 6.064887 5.450662 4.267581 23 C 6.403135 7.595927 8.191645 7.743001 6.631811 24 C 6.511437 7.599923 7.964854 7.351401 6.274589 25 C 7.809939 8.809153 9.052471 8.380847 7.380079 26 C 8.931290 9.966449 10.302500 9.698438 8.690139 27 C 10.150593 11.122805 11.367141 10.721299 9.768317 28 C 10.383250 11.254209 11.327772 10.592203 9.718722 29 C 9.441991 10.248963 10.208485 9.404199 8.571178 30 C 8.121041 8.985674 9.014349 8.226481 7.325723 31 C 11.740039 12.562810 12.574411 11.820882 10.999132 32 H 4.678211 4.772754 4.967001 4.919376 4.755209 33 H 4.032636 5.125864 6.056164 5.984816 5.062858 34 H 1.079096 2.123109 3.389654 3.841937 3.391149 35 H 3.388473 2.139665 1.084475 2.167180 3.380485 36 H 3.944481 4.864122 4.852877 3.892053 2.678748 37 H 7.254283 8.450858 9.125059 8.748220 7.655175 38 H 8.976534 10.079935 10.554038 10.035237 8.985653 39 H 11.031822 12.027971 12.332142 11.727398 10.763922 40 H 9.854474 10.563585 10.382668 9.517539 8.773910 41 H 7.452274 8.249099 8.165115 7.306063 6.442355 42 H 4.060921 5.011590 5.103576 4.177053 2.931632 43 H 4.392021 5.617668 6.104384 5.447421 4.159515 21 22 23 24 25 21 C 0.000000 22 C 1.383012 0.000000 23 C 3.793682 2.425483 0.000000 24 C 3.527812 2.222165 1.392759 0.000000 25 C 4.798742 3.597925 2.544061 1.468298 0.000000 26 C 6.015335 4.722222 3.012503 2.501689 1.397113 27 C 7.208123 5.974676 4.393161 3.767567 2.414580 28 C 7.398657 6.315932 5.202682 4.255581 2.787497 29 C 6.453243 5.531326 4.952729 3.747542 2.414457 30 C 5.091372 4.150293 3.779529 2.472150 1.397649 31 C 8.776000 7.728002 6.605720 5.683720 4.215654 32 H 6.483348 7.727915 9.833675 9.944361 11.271146 33 H 4.653960 5.333577 6.746942 7.322864 8.772283 34 H 3.866876 4.577036 6.213127 6.550712 7.915011 35 H 5.999094 7.044870 9.115818 8.855475 9.879152 36 H 1.080494 2.085927 4.455661 3.866042 4.915673 37 H 4.836463 3.484157 1.076956 2.223685 2.928854 38 H 6.197093 4.835760 2.706741 2.735097 2.157621 39 H 8.142030 6.862591 5.047642 4.641444 3.395057 40 H 6.930795 6.169829 5.894505 4.613057 3.395225 41 H 4.456449 3.755513 4.047406 2.657428 2.139827 42 H 2.695795 3.897871 6.110339 5.919167 7.109735 43 H 2.833137 3.577682 5.319918 5.504720 6.824788 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404040 1.397492 0.000000 29 C 2.782837 2.421159 1.397678 0.000000 30 C 2.410378 2.783313 2.404263 1.381743 0.000000 31 C 3.708857 2.445755 1.428158 2.448193 3.710427 32 H 12.435219 13.668679 13.849961 12.820156 11.500723 33 H 9.647576 10.996240 11.534099 10.819406 9.446832 34 H 8.922347 10.197693 10.570815 9.742307 8.400795 35 H 11.125117 12.142104 12.047805 10.911852 9.774274 36 H 6.239697 7.306030 7.292073 6.200375 4.906249 37 H 2.878898 4.208792 5.252278 5.286642 4.298862 38 H 1.080697 2.125217 3.377277 3.863443 3.396055 39 H 2.142029 1.080062 2.149692 3.398429 3.863351 40 H 3.863004 3.398345 2.149686 1.080189 2.141899 41 H 3.384162 3.863024 3.387900 2.142049 1.079811 42 H 8.306920 9.453779 9.565462 8.550239 7.267493 43 H 7.827369 9.079603 9.443768 8.636175 7.311208 31 32 33 34 35 31 C 0.000000 32 H 15.200505 0.000000 33 H 12.953567 4.152034 0.000000 34 H 11.954968 4.960944 3.559388 0.000000 35 H 13.249671 5.575812 7.023656 4.254327 0.000000 36 H 8.606549 6.628714 5.417374 4.505787 5.822956 37 H 6.583006 10.696750 7.377919 6.955992 10.032608 38 H 4.568990 12.464625 9.390188 8.838413 11.406989 39 H 2.663520 14.570431 11.726348 11.011449 13.108460 40 H 2.667006 13.134240 11.432108 10.255142 11.026705 41 H 4.587233 10.723899 8.991031 7.845411 8.912038 42 H 10.886559 4.573938 3.830059 4.516703 6.137542 43 H 10.818761 5.148630 2.784459 4.423714 7.181958 36 37 38 39 40 36 H 0.000000 37 H 5.529853 0.000000 38 H 6.592611 2.210532 0.000000 39 H 8.304711 4.653408 2.449510 0.000000 40 H 6.521342 6.307477 4.943576 4.288180 0.000000 41 H 4.095206 4.776022 4.284036 4.943080 2.476330 42 H 2.679509 7.083517 8.472288 10.382486 8.888469 43 H 3.386418 6.145860 7.774524 9.896435 9.167783 41 42 43 41 H 0.000000 42 H 6.530154 0.000000 43 H 6.795491 1.780396 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367536 0.0584610 0.0557299 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5505429816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5152936291 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000460 -0.000259 0.000151 Rot= 1.000000 0.000004 -0.000001 -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2878 2679. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003345 -0.000003759 -0.000000024 2 9 0.000000768 0.000002107 0.000001544 3 9 0.000001430 0.000000229 0.000001712 4 8 -0.000003752 -0.000008657 0.000000060 5 1 0.000002189 0.000001005 0.000000434 6 7 -0.000003325 -0.000001459 0.000000955 7 7 -0.000005200 -0.000000195 -0.000002783 8 7 -0.000001481 -0.000003740 0.000001129 9 7 0.000000532 -0.000001495 -0.000003023 10 7 0.000001617 0.000000270 0.000001133 11 6 0.000004634 0.000002590 -0.000000074 12 6 -0.000001153 -0.000001033 -0.000002357 13 6 0.000000327 -0.000002774 0.000001056 14 6 0.000000315 0.000013239 -0.000004769 15 6 0.000002365 -0.000007448 0.000002649 16 6 -0.000000009 0.000003192 -0.000001369 17 6 -0.000003287 -0.000002130 -0.000001620 18 6 -0.000000106 0.000002551 0.000001226 19 6 0.000001809 0.000000500 0.000000695 20 6 -0.000002612 0.000002004 -0.000001984 21 6 -0.000000785 -0.000002171 0.000000864 22 6 0.000001924 0.000005438 0.000002420 23 6 0.000002915 0.000000772 -0.000001389 24 6 -0.000001687 -0.000000304 0.000001486 25 6 0.000000543 -0.000000444 0.000000267 26 6 0.000000657 -0.000000844 -0.000000973 27 6 0.000000515 0.000000165 0.000001226 28 6 0.000001040 -0.000000211 0.000000872 29 6 0.000001460 0.000001124 -0.000000329 30 6 0.000001221 0.000000833 0.000000811 31 6 0.000002187 -0.000000202 -0.000001095 32 1 -0.000000914 -0.000000667 -0.000000132 33 1 -0.000002031 0.000000045 0.000000264 34 1 -0.000001078 0.000000665 0.000000988 35 1 -0.000000038 0.000000644 0.000000465 36 1 -0.000000595 0.000000151 -0.000000237 37 1 -0.000000254 0.000000167 -0.000000214 38 1 -0.000000249 0.000000471 0.000000405 39 1 0.000000780 0.000000131 -0.000000357 40 1 0.000001839 -0.000000255 0.000000215 41 1 0.000000963 -0.000000049 0.000000592 42 1 0.000000119 -0.000000632 -0.000000481 43 1 -0.000000249 0.000000175 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013239 RMS 0.000002294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007616 RMS 0.000001024 Search for a local minimum. Step number 17 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.40D-09 DEPred=-1.49D-09 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.02D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00542 0.00579 0.01054 0.01233 Eigenvalues --- 0.01292 0.01519 0.01645 0.01697 0.01837 Eigenvalues --- 0.01859 0.01894 0.02074 0.02116 0.02119 Eigenvalues --- 0.02121 0.02182 0.02187 0.02207 0.02223 Eigenvalues --- 0.02226 0.02242 0.02252 0.02257 0.02266 Eigenvalues --- 0.02296 0.02327 0.02362 0.02451 0.02527 Eigenvalues --- 0.02550 0.02640 0.03610 0.04753 0.05382 Eigenvalues --- 0.05584 0.06003 0.06379 0.07032 0.07305 Eigenvalues --- 0.08119 0.08188 0.09340 0.12729 0.13160 Eigenvalues --- 0.15733 0.15817 0.15963 0.15978 0.16002 Eigenvalues --- 0.16005 0.16008 0.16018 0.16055 0.16091 Eigenvalues --- 0.16441 0.17055 0.20108 0.22036 0.22642 Eigenvalues --- 0.22822 0.23005 0.23415 0.23641 0.23729 Eigenvalues --- 0.23912 0.24524 0.24587 0.24942 0.24960 Eigenvalues --- 0.25059 0.25219 0.25870 0.26096 0.26525 Eigenvalues --- 0.27618 0.29706 0.30230 0.34281 0.34870 Eigenvalues --- 0.34993 0.35436 0.35524 0.35701 0.35810 Eigenvalues --- 0.35874 0.35898 0.35965 0.36010 0.36180 Eigenvalues --- 0.36359 0.36510 0.37008 0.37760 0.39288 Eigenvalues --- 0.40934 0.41254 0.42155 0.42277 0.42964 Eigenvalues --- 0.44558 0.44789 0.45120 0.46091 0.46380 Eigenvalues --- 0.46726 0.47279 0.47315 0.47765 0.49290 Eigenvalues --- 0.49488 0.51028 0.52317 0.52605 0.53509 Eigenvalues --- 0.54198 0.54402 0.54734 0.56447 0.57052 Eigenvalues --- 0.61731 0.68038 1.28762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.61244272D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50248 -0.50248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34463 0.00000 0.00000 0.00001 0.00001 3.34464 R2 3.19467 -0.00000 0.00000 -0.00000 0.00000 3.19467 R3 2.53712 -0.00000 -0.00000 -0.00000 -0.00001 2.53711 R4 2.57785 0.00000 0.00000 0.00000 0.00001 2.57786 R5 1.82272 -0.00000 -0.00000 -0.00000 -0.00001 1.82271 R6 2.66402 0.00001 -0.00000 0.00001 0.00001 2.66404 R7 2.56533 0.00000 -0.00000 0.00000 0.00000 2.56533 R8 2.48621 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71691 R13 2.52404 -0.00000 -0.00000 -0.00000 -0.00001 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00001 -0.00001 2.91660 R19 2.04773 0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95472 -0.00000 0.00001 -0.00001 -0.00001 2.95471 R22 2.77490 -0.00000 0.00000 0.00000 0.00000 2.77490 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62754 0.00000 -0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00001 2.63641 R28 2.59347 0.00000 -0.00000 0.00000 0.00000 2.59347 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57006 -0.00000 -0.00000 -0.00000 -0.00000 2.57006 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63193 0.00000 -0.00000 0.00000 -0.00000 2.63193 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64117 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69882 R44 2.61112 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04055 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55283 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89903 -0.00000 0.00000 -0.00001 -0.00000 1.89903 A3 1.78824 0.00000 -0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 0.00000 -0.00000 1.91517 A6 2.10257 -0.00000 0.00000 -0.00000 -0.00000 2.10257 A7 2.25666 0.00000 0.00000 0.00000 0.00001 2.25666 A8 1.95904 0.00000 0.00000 0.00000 0.00000 1.95904 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12106 0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92529 -0.00000 0.00000 -0.00000 0.00000 1.92529 A13 2.21871 0.00000 -0.00000 0.00000 0.00000 2.21872 A14 2.13919 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00001 -0.00001 1.93469 A16 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A17 1.91921 0.00000 -0.00000 0.00001 0.00001 1.91922 A18 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A19 1.88569 0.00000 -0.00000 0.00000 0.00000 1.88569 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83266 -0.00000 0.00000 -0.00001 -0.00001 1.83265 A22 1.94266 0.00000 0.00000 0.00001 0.00001 1.94267 A23 1.95932 -0.00000 0.00000 -0.00002 -0.00001 1.95931 A24 1.91503 -0.00000 0.00000 0.00000 0.00001 1.91504 A25 1.97125 0.00000 0.00001 0.00001 0.00002 1.97126 A26 1.84486 -0.00000 -0.00002 0.00001 -0.00001 1.84485 A27 2.09271 0.00000 0.00000 0.00001 0.00001 2.09272 A28 2.11305 -0.00000 -0.00000 -0.00000 -0.00001 2.11304 A29 2.07334 -0.00000 0.00000 -0.00001 -0.00000 2.07333 A30 2.07570 0.00000 -0.00000 0.00000 0.00000 2.07570 A31 2.13468 -0.00000 0.00000 -0.00000 -0.00000 2.13468 A32 2.07025 0.00000 -0.00000 -0.00000 -0.00000 2.07024 A33 2.06702 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08975 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15312 0.00000 -0.00000 0.00000 0.00000 2.15312 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11141 0.00000 0.00000 0.00000 0.00001 2.11142 A43 2.22931 -0.00000 0.00000 -0.00001 -0.00000 2.22931 A44 2.04363 0.00000 -0.00000 0.00000 -0.00000 2.04363 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01003 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94738 0.00000 0.00000 0.00000 0.00000 1.94738 A50 2.10248 -0.00000 -0.00000 -0.00000 -0.00001 2.10248 A51 2.23328 -0.00000 0.00001 -0.00000 0.00000 2.23328 A52 1.99931 -0.00000 -0.00000 -0.00000 -0.00000 1.99931 A53 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A54 2.19084 0.00000 0.00000 0.00000 0.00000 2.19085 A55 2.12256 -0.00000 0.00000 0.00000 0.00000 2.12256 A56 2.08040 0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10423 0.00000 0.00000 0.00000 0.00000 2.10423 A60 2.07330 -0.00000 -0.00000 -0.00000 -0.00001 2.07330 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A64 2.09507 0.00000 -0.00000 0.00000 -0.00000 2.09507 A65 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10512 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A73 3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14034 A74 3.14133 -0.00000 -0.00000 0.00001 0.00000 3.14133 D1 -0.00316 -0.00000 0.00002 -0.00005 -0.00003 -0.00319 D2 3.08640 -0.00000 0.00001 -0.00004 -0.00003 3.08637 D3 -0.00257 0.00000 -0.00002 0.00006 0.00004 -0.00253 D4 3.12992 0.00000 0.00002 0.00002 0.00003 3.12996 D5 -2.86434 -0.00000 0.00002 0.00001 0.00002 -2.86432 D6 -0.79341 -0.00000 0.00003 0.00001 0.00003 -0.79337 D7 1.27070 -0.00000 -0.00000 0.00001 0.00001 1.27071 D8 0.00414 -0.00000 0.00002 -0.00006 -0.00004 0.00410 D9 3.13869 0.00000 -0.00001 0.00001 0.00001 3.13870 D10 -0.01321 0.00000 0.00000 0.00001 0.00002 -0.01320 D11 3.12997 0.00000 -0.00001 0.00002 0.00001 3.12998 D12 -0.01433 -0.00000 0.00004 -0.00006 -0.00003 -0.01436 D13 -3.02663 -0.00000 0.00002 -0.00007 -0.00004 -3.02667 D14 0.00632 0.00000 -0.00004 0.00008 0.00004 0.00636 D15 -3.12836 0.00000 -0.00001 0.00001 -0.00000 -3.12836 D16 0.01827 0.00000 -0.00002 0.00003 0.00001 0.01828 D17 -3.12483 0.00000 -0.00001 0.00003 0.00001 -3.12482 D18 3.01575 0.00000 -0.00001 0.00004 0.00002 3.01578 D19 -0.12735 0.00000 -0.00000 0.00003 0.00003 -0.12732 D20 1.74014 0.00000 0.00000 0.00001 0.00002 1.74016 D21 -0.36640 0.00000 -0.00000 0.00002 0.00002 -0.36639 D22 -2.45907 0.00000 0.00000 0.00002 0.00002 -2.45905 D23 -1.24397 0.00000 -0.00001 0.00001 -0.00000 -1.24397 D24 2.93268 0.00000 -0.00002 0.00002 -0.00000 2.93267 D25 0.84000 0.00000 -0.00001 0.00001 0.00000 0.84001 D26 0.00823 0.00000 -0.00002 0.00004 0.00002 0.00825 D27 -3.08364 0.00000 -0.00000 0.00002 0.00002 -3.08362 D28 -0.01044 0.00000 0.00000 0.00001 0.00001 -0.01043 D29 -3.14078 -0.00000 -0.00000 -0.00001 -0.00001 -3.14079 D30 1.21065 0.00000 0.00001 0.00000 0.00001 1.21065 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93208 -0.00000 0.00002 -0.00002 -0.00000 -2.93209 D33 -2.99470 0.00000 0.00001 -0.00001 0.00000 -2.99470 D34 1.19903 -0.00000 0.00000 -0.00001 -0.00001 1.19903 D35 -0.85425 -0.00000 0.00002 -0.00003 -0.00001 -0.85426 D36 -0.89334 0.00000 0.00001 -0.00001 -0.00000 -0.89334 D37 -2.98279 -0.00000 0.00000 -0.00001 -0.00001 -2.98280 D38 1.24712 -0.00000 0.00002 -0.00003 -0.00001 1.24710 D39 -0.07119 -0.00000 0.00002 -0.00003 -0.00001 -0.07120 D40 -3.11455 -0.00000 0.00002 -0.00003 -0.00001 -3.11456 D41 1.94965 -0.00000 0.00003 -0.00004 -0.00001 1.94964 D42 -1.09370 -0.00000 0.00003 -0.00003 -0.00001 -1.09371 D43 -2.20298 -0.00000 0.00003 -0.00002 0.00001 -2.20298 D44 1.03685 -0.00000 0.00003 -0.00002 0.00001 1.03686 D45 0.08861 -0.00000 -0.00002 0.00001 -0.00000 0.08861 D46 -3.02937 -0.00000 -0.00000 0.00001 0.00000 -3.02937 D47 -1.97947 0.00000 -0.00003 0.00004 0.00001 -1.97946 D48 1.18573 0.00000 -0.00002 0.00003 0.00001 1.18574 D49 2.20968 0.00000 -0.00003 0.00002 -0.00001 2.20967 D50 -0.90831 0.00000 -0.00002 0.00001 -0.00000 -0.90831 D51 -3.07554 0.00000 0.00000 0.00000 0.00001 -3.07554 D52 -0.01191 0.00000 -0.00000 0.00001 0.00000 -0.01191 D53 -0.02996 0.00000 0.00000 -0.00000 0.00000 -0.02996 D54 3.03368 0.00000 -0.00001 0.00000 -0.00000 3.03367 D55 0.05187 -0.00000 -0.00000 -0.00000 -0.00000 0.05187 D56 3.13475 0.00000 -0.00000 -0.00001 -0.00001 3.13474 D57 -2.99255 -0.00000 -0.00000 0.00000 -0.00000 -2.99255 D58 0.09032 -0.00000 0.00000 -0.00001 -0.00000 0.09032 D59 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D60 -0.06913 0.00000 -0.00001 0.00001 -0.00000 -0.06913 D61 0.07367 -0.00000 0.00001 -0.00001 0.00001 0.07367 D62 -3.13567 -0.00000 0.00000 0.00000 0.00000 -3.13567 D63 -3.10282 0.00000 -0.00000 0.00000 0.00000 -3.10282 D64 0.10909 0.00000 0.00000 0.00000 0.00001 0.10910 D65 0.10739 -0.00000 0.00001 -0.00000 0.00000 0.10739 D66 -2.96389 -0.00000 0.00002 -0.00001 0.00001 -2.96388 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00001 -0.04636 D68 3.02142 -0.00000 -0.00001 -0.00000 -0.00001 3.02141 D69 3.02932 0.00000 0.00000 0.00000 0.00000 3.02933 D70 -0.05172 0.00000 -0.00000 0.00001 0.00001 -0.05171 D71 0.09405 -0.00000 0.00005 -0.00003 0.00001 0.09406 D72 -3.10398 -0.00000 0.00003 -0.00002 0.00001 -3.10396 D73 -3.07077 -0.00000 0.00003 -0.00003 0.00001 -3.07076 D74 0.01439 -0.00000 0.00002 -0.00001 0.00001 0.01440 D75 0.00795 -0.00000 0.00001 -0.00005 -0.00004 0.00792 D76 3.13757 -0.00000 0.00002 -0.00003 -0.00001 3.13755 D77 -3.12369 -0.00000 -0.00003 -0.00001 -0.00003 -3.12372 D78 0.00592 0.00000 -0.00002 0.00001 -0.00001 0.00591 D79 -3.05885 -0.00000 -0.00024 -0.00002 -0.00026 -3.05911 D80 0.08250 -0.00000 -0.00024 -0.00002 -0.00025 0.08225 D81 0.09531 -0.00000 -0.00025 -0.00004 -0.00028 0.09503 D82 -3.04652 -0.00000 -0.00024 -0.00004 -0.00028 -3.04680 D83 -3.13842 -0.00000 -0.00000 0.00000 -0.00000 -3.13842 D84 0.01062 -0.00000 -0.00002 -0.00000 -0.00003 0.01060 D85 0.00341 0.00000 -0.00001 0.00000 -0.00001 0.00340 D86 -3.13073 -0.00000 -0.00003 -0.00000 -0.00003 -3.13076 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00318 0.00000 0.00001 -0.00000 0.00001 -0.00317 D90 3.13955 0.00000 0.00001 0.00000 0.00001 3.13956 D91 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D92 -3.14027 -0.00000 -0.00000 -0.00000 -0.00001 -3.14028 D93 3.13304 0.00000 0.00002 0.00000 0.00003 3.13307 D94 -0.00600 0.00000 0.00002 0.00000 0.00002 -0.00598 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13783 0.00000 0.00001 0.00000 0.00001 3.13784 D98 -0.00257 0.00000 0.00001 0.00000 0.00001 -0.00256 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D103 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D106 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000841 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-8.434103D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230040 5.329619 7.763606 2 9 0 -0.202516 7.355476 1.468280 3 9 0 3.056824 10.102707 4.835348 4 8 0 2.796369 5.892532 5.092518 5 1 0 1.849023 5.714474 5.058430 6 7 0 4.822892 6.250523 1.485044 7 7 0 4.793533 8.246650 2.542541 8 7 0 4.713332 7.233101 3.432794 9 7 0 1.924879 7.702219 8.771179 10 7 0 -0.169008 9.200903 15.905000 11 6 0 4.861544 7.604495 1.394977 12 6 0 4.718896 6.055189 2.781942 13 6 0 4.479084 7.502842 4.825429 14 6 0 2.993973 7.285303 5.184865 15 6 0 2.087240 8.056246 4.170856 16 6 0 1.292179 7.347483 3.271084 17 6 0 0.558387 8.048026 2.330794 18 6 0 0.530504 9.442757 2.312589 19 6 0 1.358918 10.109795 3.179936 20 6 0 2.142778 9.441770 4.068163 21 6 0 2.643011 7.810232 6.510579 22 6 0 2.259967 7.094228 7.630104 23 6 0 1.764308 5.490336 9.380766 24 6 0 1.654671 6.828322 9.751644 25 6 0 1.266060 7.316140 11.080899 26 6 0 1.071343 6.442430 12.153578 27 6 0 0.702005 6.923144 13.395547 28 6 0 0.522599 8.296450 13.582181 29 6 0 0.717865 9.178833 12.515984 30 6 0 1.086792 8.688145 11.278111 31 6 0 0.140908 8.796542 14.864308 32 1 0 4.948225 8.130839 0.459358 33 1 0 4.647596 5.110813 3.292810 34 1 0 1.282435 6.269019 3.235489 35 1 0 -0.184919 9.941900 1.668298 36 1 0 2.662599 8.883250 6.635928 37 1 0 1.583216 4.618183 9.986065 38 1 0 1.213626 5.378465 12.028531 39 1 0 0.553603 6.244621 14.222659 40 1 0 0.578716 10.239660 12.664611 41 1 0 1.240292 9.359601 10.446502 42 1 0 4.764743 8.531332 5.012019 43 1 0 5.076471 6.831406 5.439654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046457 0.000000 3 F 5.660444 5.432100 0.000000 4 O 2.787887 4.926319 4.226055 0.000000 5 H 2.758852 4.448694 4.556878 0.964537 0.000000 6 N 6.855019 5.145476 5.402115 4.153169 4.679779 7 N 6.506926 5.187363 3.423167 4.004113 4.627284 8 N 5.342838 5.295267 3.598029 2.868197 3.626733 9 N 2.595681 7.614354 4.747042 4.191302 4.212054 10 N 9.328696 14.554230 11.565312 11.689677 11.570468 11 C 7.256673 5.070708 4.618899 4.568103 5.105717 12 C 5.615856 5.257066 4.833359 3.010204 3.678948 13 C 4.291151 5.762773 2.963481 2.344347 3.189008 14 C 3.325387 4.902598 2.839696 1.409747 1.947922 15 C 4.512509 3.610814 2.360009 2.456417 2.515637 16 C 5.013393 2.341854 3.626589 2.774363 2.484230 17 C 6.300762 1.342583 4.091050 4.157142 3.814603 18 C 7.037038 2.367893 3.630721 5.046409 4.814377 19 C 6.679743 3.599183 2.371354 4.848664 4.804975 20 C 5.529349 4.075834 1.364144 3.751476 3.867772 21 C 2.809637 5.807634 2.869335 2.389977 2.670460 22 C 1.769905 6.640795 4.182892 2.858522 2.947220 23 C 1.690546 8.363886 6.603438 4.428994 4.328973 24 C 2.555280 8.505361 6.071046 4.887396 4.827493 25 C 3.984966 9.724233 7.069561 6.342650 6.259018 26 C 4.674697 10.799628 8.419992 7.289491 7.174667 27 C 6.049213 11.969326 9.430366 8.624895 8.502003 28 C 6.750797 12.172010 9.283962 9.111709 9.004462 29 C 6.299859 11.234923 8.081859 8.380203 8.300387 30 C 4.993842 9.983542 6.884127 6.999977 6.936004 31 C 8.173371 13.477692 10.525620 10.534355 10.419791 32 H 8.281751 5.305586 5.158967 5.577335 6.049408 33 H 5.087285 5.647212 5.461591 2.697605 3.363604 34 H 4.720621 2.551176 4.517207 2.425344 1.987876 35 H 8.016105 2.594206 4.534860 6.083645 5.788008 36 H 3.753273 6.103078 2.210107 3.368146 3.632018 37 H 2.421538 9.123282 7.666903 5.200242 5.055106 38 H 4.384640 10.836647 8.801006 7.132855 7.007063 39 H 6.735506 12.824972 10.453352 9.408159 9.270506 40 H 7.131285 11.588213 8.213229 9.008446 8.941196 41 H 4.941487 9.311643 5.944497 6.565599 6.533669 42 H 4.924116 6.214047 2.327534 3.293059 4.054413 43 H 3.969670 6.626776 3.891731 2.490151 3.436465 6 7 8 9 10 6 N 0.000000 7 N 2.259134 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974564 6.879064 6.041018 0.000000 10 N 15.542166 14.286103 13.537556 7.584314 0.000000 11 C 1.357514 1.316774 2.076680 7.939894 15.440069 12 C 1.315642 2.205762 1.345777 6.811036 14.352762 13 C 3.583947 2.421510 1.437729 4.704536 12.134458 14 C 4.254925 3.338335 2.455335 3.765426 11.339986 15 C 4.237689 3.164125 2.849327 4.616782 12.003793 16 C 4.105995 3.687650 3.426883 5.547720 12.852473 17 C 4.704499 4.245086 4.375166 6.592833 13.642481 18 C 5.412927 4.433618 4.861429 6.832799 13.612547 19 C 5.455800 3.959061 4.426217 6.113815 12.848653 20 C 4.903017 3.283648 3.448139 5.019151 12.062880 21 C 5.695663 4.534373 3.753941 2.374383 9.904371 22 C 6.711348 5.799167 4.863713 1.335661 8.877607 23 C 8.501485 7.970873 6.863844 2.299958 7.750589 24 C 8.871761 7.989699 7.031865 1.340903 6.842422 25 C 10.289170 9.285067 8.389523 2.432674 5.374356 26 C 11.310552 10.463363 9.483740 3.708937 4.818797 27 C 12.621181 11.673903 10.744453 4.846355 3.499171 28 C 13.000733 11.837104 11.031909 5.046309 2.586860 29 C 12.128804 10.814325 10.112071 4.202480 3.503207 30 C 10.761255 9.499739 8.764585 2.821196 4.821624 31 C 14.401663 13.182384 12.410919 6.442539 1.158704 32 H 2.145537 2.092126 3.114872 8.854982 16.306408 33 H 2.144222 3.227642 2.127915 6.643877 14.106588 34 H 3.949587 4.088889 3.569235 5.754186 13.085073 35 H 6.223987 5.331338 5.868893 7.740694 14.255981 36 H 6.174927 4.658536 4.145910 2.549189 9.697144 37 H 9.242694 8.881327 7.718859 3.332260 7.688003 38 H 11.178211 10.536898 9.464370 4.063994 5.616914 39 H 13.434050 12.586116 11.606104 5.807205 3.477361 40 H 12.605910 11.144195 10.552767 4.838344 3.483996 41 H 10.139483 8.737093 8.110248 2.454034 5.639726 42 H 4.200598 2.486000 2.044994 4.783674 11.976947 43 H 4.005080 3.236701 2.078633 4.667966 11.943744 11 12 13 14 15 11 C 0.000000 12 C 2.084314 0.000000 13 C 3.453203 2.515760 0.000000 14 C 4.237093 3.203526 1.543396 0.000000 15 C 3.950487 3.585934 2.540796 1.563564 0.000000 16 C 4.040569 3.694817 3.549154 2.561743 1.394294 17 C 4.426018 4.635166 4.678920 3.828778 2.392339 18 C 4.793655 5.407266 5.066451 4.355830 2.792668 19 C 4.661652 5.280879 4.386261 3.830261 2.393624 20 C 4.232398 4.445186 3.129093 2.573307 1.390434 21 C 5.579749 4.614348 2.511052 1.468415 2.417377 22 C 6.775351 5.534493 3.599673 2.560170 3.594679 23 C 8.822436 7.252113 5.671974 4.726476 5.816472 24 C 8.984451 7.652709 5.718381 4.781008 5.730630 25 C 10.335750 9.076605 7.034862 6.144091 6.997913 26 C 11.465755 10.063905 8.151009 7.278043 8.207333 27 C 12.719264 11.381449 9.383459 8.532267 9.396687 28 C 12.955045 11.801582 9.641799 8.811642 9.543524 29 C 11.971860 10.978023 8.723552 7.906418 8.530918 30 C 10.634820 9.607785 7.385777 6.537045 7.205087 31 C 14.322299 13.208201 11.012380 10.203698 10.894318 32 H 1.077002 3.123349 4.435882 5.183092 4.686791 33 H 3.141018 1.076065 2.845895 3.323062 4.000245 34 H 4.240401 3.472850 3.777406 2.786083 2.171820 35 H 5.568210 6.355637 6.137541 5.434069 3.870554 36 H 5.825645 5.203796 2.912568 2.183765 2.662997 37 H 9.668107 7.987294 6.583272 5.670563 6.774288 38 H 11.460147 9.911825 8.189070 7.324031 8.347261 39 H 13.599892 12.176846 10.261601 9.419138 10.328252 40 H 12.340639 11.502958 9.173648 8.396922 8.898698 41 H 9.905755 9.042417 6.747873 5.921397 6.465276 42 H 3.735156 3.332661 1.083609 2.172116 2.846451 43 H 4.123503 2.791739 1.088563 2.146563 3.470675 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426733 1.395128 0.000000 19 C 2.764621 2.369132 1.372407 0.000000 20 C 2.396850 2.733362 2.383583 1.360015 0.000000 21 C 3.540228 4.676837 4.975032 4.246183 2.979521 22 C 4.472338 5.646928 6.064866 5.450645 4.267565 23 C 6.403134 7.595929 8.191644 7.742999 6.631804 24 C 6.511420 7.599903 7.964833 7.351386 6.274577 25 C 7.809921 8.809131 9.052447 8.380831 7.380067 26 C 8.931215 9.966351 10.302404 9.698377 8.690107 27 C 10.150523 11.122713 11.367050 10.721240 9.768285 28 C 10.383232 11.254186 11.327744 10.592183 9.718707 29 C 9.442026 10.249012 10.208527 9.404224 8.571184 30 C 8.121086 8.985736 9.014404 8.226517 7.325736 31 C 11.740018 12.562783 12.574379 11.820859 10.999115 32 H 4.678261 4.772820 4.967077 4.919445 4.755265 33 H 4.032616 5.125848 6.056155 5.984811 5.062852 34 H 1.079096 2.123107 3.389654 3.841939 3.391148 35 H 3.388471 2.139665 1.084475 2.167181 3.380481 36 H 3.944465 4.864101 4.852848 3.892027 2.678726 37 H 7.254292 8.450874 9.125072 8.748228 7.655172 38 H 8.976418 10.079781 10.553892 10.035149 8.985612 39 H 11.031718 12.027832 12.332006 11.727312 10.763876 40 H 9.854546 10.563685 10.382762 9.517596 8.773929 41 H 7.452378 8.249239 8.165247 7.306151 6.442394 42 H 4.060918 5.011584 5.103567 4.177046 2.931631 43 H 4.392026 5.617673 6.104384 5.447417 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383011 0.000000 23 C 3.793680 2.425483 0.000000 24 C 3.527813 2.222166 1.392758 0.000000 25 C 4.798744 3.597927 2.544064 1.468299 0.000000 26 C 6.015352 4.722233 3.012502 2.501694 1.397113 27 C 7.208135 5.974684 4.393164 3.767571 2.414581 28 C 7.398656 6.315932 5.202691 4.255585 2.787500 29 C 6.453228 5.531318 4.952741 3.747544 2.414459 30 C 5.091357 4.150285 3.779541 2.472151 1.397651 31 C 8.775996 7.728000 6.605729 5.683722 4.215654 32 H 6.483369 7.727929 9.833672 9.944377 11.271166 33 H 4.653950 5.333556 6.746895 7.322839 8.772261 34 H 3.866874 4.577027 6.213130 6.550698 7.914997 35 H 5.999074 7.044844 9.115814 8.855447 9.879119 36 H 1.080493 2.085929 4.455663 3.866050 4.915681 37 H 4.836460 3.484156 1.076954 2.223684 2.928860 38 H 6.197130 4.835786 2.706736 2.735108 2.157623 39 H 8.142048 6.862601 5.047641 4.641448 3.395057 40 H 6.930768 6.169814 5.894518 4.613056 3.395225 41 H 4.456418 3.755496 4.047419 2.657426 2.139826 42 H 2.695814 3.897889 6.110337 5.919192 7.109766 43 H 2.833144 3.577686 5.319893 5.504723 6.824796 26 27 28 29 30 26 C 0.000000 27 C 1.382021 0.000000 28 C 2.404041 1.397493 0.000000 29 C 2.782837 2.421159 1.397678 0.000000 30 C 2.410377 2.783312 2.404262 1.381742 0.000000 31 C 3.708855 2.445753 1.428156 2.448193 3.710425 32 H 12.435261 13.668719 13.849984 12.820159 11.500725 33 H 9.647590 10.996250 11.534081 10.819358 9.446780 34 H 8.922272 10.197625 10.570802 9.742348 8.400846 35 H 11.124998 12.141988 12.047767 10.911901 9.774336 36 H 6.239725 7.306052 7.292076 6.200357 4.906231 37 H 2.878890 4.208794 5.252295 5.286667 4.298885 38 H 1.080695 2.125211 3.377274 3.863441 3.396056 39 H 2.142027 1.080061 2.149692 3.398429 3.863349 40 H 3.863003 3.398344 2.149686 1.080189 2.141897 41 H 3.384160 3.863022 3.387899 2.142047 1.079810 42 H 8.307020 9.453869 9.565492 8.550203 7.267449 43 H 7.827460 9.079680 9.443773 8.636105 7.311128 31 32 33 34 35 31 C 0.000000 32 H 15.200527 0.000000 33 H 12.953547 4.152034 0.000000 34 H 11.954952 4.960977 3.559359 0.000000 35 H 13.249629 5.575899 7.023649 4.254324 0.000000 36 H 8.606549 6.628742 5.417373 4.505779 5.822924 37 H 6.583023 10.696737 7.377857 6.956005 10.032622 38 H 4.568983 12.464692 9.390239 8.838291 11.406808 39 H 2.663519 14.570483 11.726376 11.011344 13.108290 40 H 2.667008 13.134227 11.432038 10.255221 11.026817 41 H 4.587231 10.723883 8.990952 7.845520 8.912192 42 H 10.886587 4.573924 3.830059 4.516701 6.137534 43 H 10.818763 5.148623 2.784477 4.423723 7.181958 36 37 38 39 40 36 H 0.000000 37 H 5.529854 0.000000 38 H 6.592663 2.210496 0.000000 39 H 8.304741 4.653400 2.449501 0.000000 40 H 6.521306 6.307506 4.943574 4.288180 0.000000 41 H 4.095161 4.776049 4.284036 4.943077 2.476327 42 H 2.679540 7.083501 8.472451 10.382613 8.888384 43 H 3.386431 6.145814 7.774696 9.896557 9.167660 41 42 43 41 H 0.000000 42 H 6.530037 0.000000 43 H 6.795334 1.780392 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367523 0.0584611 0.0557300 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5508127881 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5155634451 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000195 -0.000108 0.000059 Rot= 1.000000 0.000002 -0.000001 -0.000007 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1810. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3131 506. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001157 -0.000001802 0.000001909 2 9 -0.000000294 0.000001214 0.000000218 3 9 0.000000758 -0.000000019 0.000000667 4 8 -0.000001019 -0.000004166 -0.000001756 5 1 -0.000001317 0.000000349 0.000000155 6 7 0.000000521 -0.000000886 -0.000000814 7 7 0.000000286 -0.000001130 -0.000001343 8 7 -0.000001974 -0.000003213 -0.000000414 9 7 0.000001103 -0.000000738 -0.000001264 10 7 0.000001688 0.000000047 0.000000386 11 6 -0.000001843 0.000001794 -0.000000310 12 6 -0.000001866 0.000000212 0.000000080 13 6 0.000000146 -0.000001836 0.000001044 14 6 -0.000002377 0.000008639 -0.000002087 15 6 0.000002141 -0.000005821 0.000001414 16 6 0.000000331 0.000002657 -0.000001227 17 6 -0.000001481 0.000001135 0.000000493 18 6 -0.000000223 0.000000454 0.000001104 19 6 0.000000764 0.000000403 0.000000221 20 6 -0.000000832 0.000001025 -0.000000620 21 6 -0.000000296 -0.000001990 -0.000000237 22 6 0.000000571 0.000002715 0.000001676 23 6 0.000000440 0.000000248 -0.000003078 24 6 -0.000000475 0.000000495 0.000002289 25 6 0.000000753 0.000000273 -0.000000093 26 6 0.000000745 -0.000000180 -0.000001418 27 6 0.000000474 0.000001144 0.000000949 28 6 0.000001390 -0.000001008 -0.000000627 29 6 0.000001145 0.000000782 0.000000648 30 6 0.000001335 -0.000000819 -0.000000069 31 6 0.000001842 0.000000656 0.000001086 32 1 -0.000000742 -0.000000587 -0.000000811 33 1 -0.000001868 -0.000000639 0.000000108 34 1 -0.000001115 0.000000063 0.000001357 35 1 -0.000000133 0.000001019 0.000000259 36 1 -0.000000684 0.000000353 0.000000237 37 1 -0.000000468 -0.000000463 0.000000132 38 1 -0.000000001 -0.000000293 0.000000066 39 1 0.000000684 -0.000000123 0.000000173 40 1 0.000001758 0.000000188 0.000000391 41 1 0.000001109 0.000000331 0.000000183 42 1 0.000000107 0.000000075 -0.000000410 43 1 0.000000076 -0.000000557 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008639 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004282 RMS 0.000000623 Search for a local minimum. Step number 18 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.07D-09 DEPred=-8.43D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.63D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00490 0.00571 0.00989 0.01163 Eigenvalues --- 0.01258 0.01520 0.01617 0.01692 0.01838 Eigenvalues --- 0.01862 0.01909 0.02075 0.02117 0.02120 Eigenvalues --- 0.02121 0.02182 0.02187 0.02209 0.02223 Eigenvalues --- 0.02226 0.02248 0.02254 0.02258 0.02297 Eigenvalues --- 0.02321 0.02343 0.02446 0.02479 0.02538 Eigenvalues --- 0.02567 0.02626 0.03702 0.04763 0.05365 Eigenvalues --- 0.05583 0.06360 0.06557 0.06830 0.07316 Eigenvalues --- 0.08119 0.08259 0.09357 0.12754 0.13140 Eigenvalues --- 0.15733 0.15782 0.15923 0.15979 0.15999 Eigenvalues --- 0.16004 0.16009 0.16022 0.16028 0.16091 Eigenvalues --- 0.16504 0.17432 0.20104 0.21950 0.22064 Eigenvalues --- 0.22882 0.22964 0.23302 0.23622 0.23722 Eigenvalues --- 0.23935 0.24397 0.24629 0.24891 0.24948 Eigenvalues --- 0.25049 0.25075 0.25870 0.26009 0.26851 Eigenvalues --- 0.27701 0.29794 0.30813 0.34252 0.34846 Eigenvalues --- 0.35001 0.35435 0.35523 0.35708 0.35810 Eigenvalues --- 0.35872 0.35893 0.35960 0.36011 0.36205 Eigenvalues --- 0.36369 0.36521 0.37210 0.38297 0.39143 Eigenvalues --- 0.40396 0.41114 0.41627 0.42307 0.42957 Eigenvalues --- 0.44034 0.44987 0.45021 0.46114 0.46623 Eigenvalues --- 0.46775 0.47272 0.47334 0.47859 0.49297 Eigenvalues --- 0.49964 0.51089 0.52308 0.52604 0.53626 Eigenvalues --- 0.54165 0.54731 0.55862 0.56490 0.57494 Eigenvalues --- 0.61853 0.68312 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.40737290D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.99721095D-04 Quartic linear search produced a step of 0.19237. Iteration 1 RMS(Cart)= 0.00006890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34464 0.00000 0.00000 0.00001 0.00001 3.34465 R2 3.19467 -0.00000 0.00000 -0.00000 -0.00000 3.19467 R3 2.53711 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00001 0.00001 2.57786 R5 1.82271 0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66404 0.00000 0.00000 0.00001 0.00001 2.66405 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71691 0.00000 -0.00000 0.00000 0.00000 2.71691 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91660 -0.00000 -0.00000 -0.00000 -0.00000 2.91659 R19 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04772 R20 2.05709 0.00000 -0.00000 -0.00000 -0.00000 2.05708 R21 2.95471 -0.00000 -0.00000 -0.00001 -0.00001 2.95469 R22 2.77490 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 -0.00000 -0.00000 -0.00000 2.03919 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59347 -0.00000 0.00000 0.00000 0.00000 2.59347 R29 2.04936 0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57006 -0.00000 -0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63193 0.00000 -0.00000 -0.00000 -0.00000 2.63193 R34 2.03515 0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69882 0.00000 -0.00000 -0.00000 -0.00000 2.69882 R44 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89903 -0.00000 -0.00000 -0.00000 -0.00000 1.89902 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 -0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10257 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25666 0.00000 0.00000 0.00001 0.00001 2.25667 A8 1.95904 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92529 -0.00000 0.00000 0.00000 0.00000 1.92529 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87750 0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91922 -0.00000 0.00000 0.00000 0.00001 1.91923 A18 1.92553 0.00000 0.00000 -0.00000 -0.00000 1.92553 A19 1.88569 0.00000 0.00000 0.00000 0.00000 1.88569 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83265 -0.00000 -0.00000 -0.00001 -0.00001 1.83264 A22 1.94267 -0.00000 0.00000 -0.00001 -0.00000 1.94267 A23 1.95931 0.00000 -0.00000 -0.00000 -0.00000 1.95931 A24 1.91504 0.00000 0.00000 -0.00000 0.00000 1.91504 A25 1.97126 -0.00000 0.00000 0.00000 0.00001 1.97127 A26 1.84485 0.00000 -0.00000 0.00001 0.00001 1.84486 A27 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07570 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13468 -0.00000 -0.00000 -0.00001 -0.00001 2.13467 A32 2.07024 0.00000 -0.00000 0.00001 0.00001 2.07025 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12442 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05510 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15312 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 -0.00000 0.00001 0.00000 2.22931 A44 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 A45 2.01003 -0.00000 0.00000 -0.00000 -0.00000 2.01003 A46 1.96617 -0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 -0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94738 0.00000 0.00000 0.00000 0.00000 1.94738 A50 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A51 2.23328 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99931 -0.00000 -0.00000 -0.00000 -0.00000 1.99931 A53 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A54 2.19085 0.00000 0.00000 0.00000 0.00000 2.19085 A55 2.12256 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10423 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07330 0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09144 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A73 3.14034 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D1 -0.00319 0.00000 -0.00001 0.00001 0.00000 -0.00319 D2 3.08637 0.00000 -0.00001 -0.00000 -0.00001 3.08637 D3 -0.00253 -0.00000 0.00001 -0.00001 -0.00000 -0.00253 D4 3.12996 0.00000 0.00001 -0.00000 0.00001 3.12997 D5 -2.86432 -0.00000 0.00000 -0.00003 -0.00003 -2.86435 D6 -0.79337 -0.00000 0.00001 -0.00004 -0.00003 -0.79341 D7 1.27071 0.00000 0.00000 -0.00003 -0.00003 1.27069 D8 0.00410 0.00000 -0.00001 0.00002 0.00002 0.00412 D9 3.13870 0.00000 0.00000 0.00001 0.00001 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00002 -0.00002 -0.01322 D11 3.12998 -0.00000 0.00000 -0.00001 -0.00001 3.12997 D12 -0.01436 -0.00000 -0.00001 -0.00000 -0.00001 -0.01437 D13 -3.02667 -0.00000 -0.00001 -0.00003 -0.00004 -3.02671 D14 0.00636 -0.00000 0.00001 -0.00001 -0.00001 0.00635 D15 -3.12836 0.00000 -0.00000 0.00000 0.00000 -3.12836 D16 0.01828 0.00000 0.00000 0.00002 0.00002 0.01829 D17 -3.12482 0.00000 0.00000 0.00000 0.00001 -3.12481 D18 3.01578 0.00000 0.00000 0.00005 0.00005 3.01583 D19 -0.12732 0.00000 0.00001 0.00003 0.00004 -0.12728 D20 1.74016 0.00000 0.00000 0.00004 0.00004 1.74020 D21 -0.36639 0.00000 0.00000 0.00005 0.00005 -0.36634 D22 -2.45905 0.00000 0.00000 0.00005 0.00005 -2.45900 D23 -1.24397 0.00000 -0.00000 0.00001 0.00001 -1.24396 D24 2.93267 0.00000 -0.00000 0.00001 0.00001 2.93269 D25 0.84001 0.00000 0.00000 0.00002 0.00002 0.84002 D26 0.00825 -0.00000 0.00000 -0.00001 -0.00000 0.00824 D27 -3.08362 -0.00000 0.00000 0.00000 0.00001 -3.08361 D28 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D29 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D30 1.21065 -0.00000 0.00000 -0.00002 -0.00002 1.21064 D31 -0.87880 0.00000 -0.00000 -0.00001 -0.00001 -0.87881 D32 -2.93209 -0.00000 -0.00000 -0.00002 -0.00003 -2.93211 D33 -2.99470 -0.00000 0.00000 -0.00003 -0.00002 -2.99473 D34 1.19903 0.00000 -0.00000 -0.00001 -0.00002 1.19901 D35 -0.85426 -0.00000 -0.00000 -0.00003 -0.00003 -0.85429 D36 -0.89334 -0.00000 -0.00000 -0.00003 -0.00003 -0.89337 D37 -2.98280 0.00000 -0.00000 -0.00002 -0.00002 -2.98282 D38 1.24710 -0.00000 -0.00000 -0.00003 -0.00003 1.24707 D39 -0.07120 0.00000 -0.00000 -0.00001 -0.00002 -0.07122 D40 -3.11456 0.00000 -0.00000 -0.00001 -0.00001 -3.11457 D41 1.94964 -0.00000 -0.00000 -0.00003 -0.00003 1.94962 D42 -1.09371 -0.00000 -0.00000 -0.00003 -0.00003 -1.09373 D43 -2.20298 -0.00000 0.00000 -0.00002 -0.00002 -2.20299 D44 1.03686 -0.00000 0.00000 -0.00002 -0.00001 1.03684 D45 0.08861 0.00000 -0.00000 0.00008 0.00008 0.08869 D46 -3.02937 0.00000 0.00000 0.00006 0.00006 -3.02931 D47 -1.97946 0.00000 0.00000 0.00008 0.00009 -1.97938 D48 1.18574 0.00000 0.00000 0.00006 0.00007 1.18581 D49 2.20967 0.00000 -0.00000 0.00008 0.00007 2.20974 D50 -0.90831 0.00000 -0.00000 0.00005 0.00005 -0.90826 D51 -3.07554 -0.00000 0.00000 0.00001 0.00001 -3.07553 D52 -0.01191 0.00000 0.00000 0.00002 0.00002 -0.01188 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02995 D54 3.03367 0.00000 -0.00000 0.00002 0.00002 3.03369 D55 0.05187 -0.00000 -0.00000 -0.00002 -0.00002 0.05185 D56 3.13474 0.00000 -0.00000 -0.00001 -0.00002 3.13473 D57 -2.99255 -0.00000 -0.00000 -0.00001 -0.00001 -2.99257 D58 0.09032 -0.00000 -0.00000 -0.00001 -0.00001 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06913 0.00000 -0.00000 0.00001 0.00001 -0.06913 D61 0.07367 -0.00000 0.00000 -0.00001 -0.00001 0.07366 D62 -3.13567 -0.00000 0.00000 -0.00001 -0.00001 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10910 0.00000 0.00000 -0.00001 -0.00001 0.10909 D65 0.10739 0.00000 0.00000 -0.00001 -0.00001 0.10738 D66 -2.96388 -0.00000 0.00000 -0.00001 -0.00001 -2.96389 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04637 D68 3.02141 0.00000 -0.00000 0.00000 0.00000 3.02141 D69 3.02933 0.00000 0.00000 0.00001 0.00001 3.02934 D70 -0.05171 0.00000 0.00000 0.00001 0.00001 -0.05169 D71 0.09406 -0.00000 0.00000 -0.00001 -0.00001 0.09405 D72 -3.10396 -0.00000 0.00000 -0.00002 -0.00002 -3.10399 D73 -3.07076 -0.00000 0.00000 0.00001 0.00001 -3.07075 D74 0.01440 -0.00000 0.00000 -0.00000 -0.00000 0.01440 D75 0.00792 0.00000 -0.00001 0.00001 0.00000 0.00792 D76 3.13755 0.00000 -0.00000 0.00001 0.00000 3.13756 D77 -3.12372 -0.00000 -0.00001 -0.00000 -0.00001 -3.12373 D78 0.00591 -0.00000 -0.00000 -0.00000 -0.00000 0.00591 D79 -3.05911 -0.00000 -0.00005 -0.00004 -0.00009 -3.05920 D80 0.08225 -0.00000 -0.00005 -0.00004 -0.00009 0.08216 D81 0.09503 -0.00000 -0.00005 -0.00004 -0.00010 0.09493 D82 -3.04680 -0.00000 -0.00005 -0.00004 -0.00010 -3.04689 D83 -3.13842 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01060 -0.00000 -0.00001 -0.00000 -0.00001 0.01059 D85 0.00340 -0.00000 -0.00000 -0.00000 -0.00000 0.00340 D86 -3.13076 -0.00000 -0.00001 -0.00000 -0.00001 -3.13077 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D90 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D91 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13307 0.00000 0.00000 0.00000 0.00001 3.13307 D94 -0.00598 0.00000 0.00000 0.00000 0.00001 -0.00598 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13784 0.00000 0.00000 0.00000 0.00000 3.13785 D98 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D99 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00057 -0.00000 0.00000 0.00000 0.00000 -0.00057 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D106 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.706814D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230107 5.329618 7.763631 2 9 0 -0.202449 7.355482 1.468157 3 9 0 3.056720 10.102729 4.835381 4 8 0 2.796303 5.892547 5.092500 5 1 0 1.848958 5.714489 5.058416 6 7 0 4.822959 6.250497 1.485088 7 7 0 4.793567 8.246633 2.542566 8 7 0 4.713296 7.233092 3.432824 9 7 0 1.924824 7.702216 8.771179 10 7 0 -0.168973 9.200888 15.905026 11 6 0 4.861633 7.604469 1.395011 12 6 0 4.718868 6.055175 2.781978 13 6 0 4.479019 7.502857 4.825449 14 6 0 2.993902 7.285326 5.184853 15 6 0 2.087196 8.056258 4.170823 16 6 0 1.292177 7.347494 3.271017 17 6 0 0.558414 8.048033 2.330702 18 6 0 0.530524 9.442765 2.312500 19 6 0 1.358897 10.109808 3.179883 20 6 0 2.142719 9.441785 4.068143 21 6 0 2.642910 7.810246 6.510566 22 6 0 2.259924 7.094234 7.630105 23 6 0 1.764397 5.490333 9.380798 24 6 0 1.654688 6.828316 9.751661 25 6 0 1.266080 7.316131 11.080918 26 6 0 1.071330 6.442418 12.153589 27 6 0 0.701998 6.923132 13.395559 28 6 0 0.522629 8.296441 13.582204 29 6 0 0.717925 9.178828 12.516015 30 6 0 1.086846 8.688140 11.278141 31 6 0 0.140945 8.796532 14.864332 32 1 0 4.948381 8.130805 0.459394 33 1 0 4.647515 5.110807 3.292853 34 1 0 1.282442 6.269030 3.235431 35 1 0 -0.184874 9.941903 1.668177 36 1 0 2.662439 8.883267 6.635905 37 1 0 1.583377 4.618178 9.986114 38 1 0 1.213577 5.378449 12.028534 39 1 0 0.553569 6.244605 14.222663 40 1 0 0.578806 10.239658 12.664650 41 1 0 1.240369 9.359599 10.446539 42 1 0 4.764671 8.531353 5.012021 43 1 0 5.076396 6.831440 5.439704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046591 0.000000 3 F 5.660435 5.432103 0.000000 4 O 2.787904 4.926312 4.226057 0.000000 5 H 2.758911 4.448717 4.556872 0.964536 0.000000 6 N 6.854999 5.145483 5.402199 4.153177 4.679814 7 N 6.506906 5.187358 3.423263 4.004116 4.627308 8 N 5.342784 5.295229 3.598087 2.868179 3.626726 9 N 2.595683 7.614436 4.747015 4.191307 4.212056 10 N 9.328699 14.554375 11.565269 11.689684 11.570479 11 C 7.256665 5.070727 4.619000 4.568116 5.105758 12 C 5.615802 5.257022 4.833414 3.010185 3.678943 13 C 4.291094 5.762749 2.963506 2.344344 3.189006 14 C 3.325398 4.902593 2.839689 1.409754 1.947925 15 C 4.512567 3.610812 2.360012 2.456413 2.515643 16 C 5.013493 2.341853 3.626591 2.774358 2.484251 17 C 6.300877 1.342581 4.091054 4.157137 3.814624 18 C 7.037143 2.367893 3.630722 5.046404 4.814391 19 C 6.679818 3.599184 2.371355 4.848662 4.804985 20 C 5.529393 4.075831 1.364147 3.751475 3.867774 21 C 2.809643 5.807647 2.869313 2.389981 2.670449 22 C 1.769912 6.640868 4.182870 2.858530 2.947231 23 C 1.690545 8.364039 6.603417 4.429008 4.329016 24 C 2.555282 8.505487 6.071020 4.887406 4.827515 25 C 3.984969 9.724366 7.069530 6.342659 6.259036 26 C 4.674699 10.799753 8.419965 7.289504 7.174682 27 C 6.049216 11.969456 9.430334 8.624907 8.502017 28 C 6.750801 12.172152 9.283922 9.111716 9.004476 29 C 6.299862 11.235073 8.081813 8.380207 8.300401 30 C 4.993846 9.983689 6.884085 6.999982 6.936022 31 C 8.173374 13.477836 10.525577 10.534361 10.419803 32 H 8.281759 5.305636 5.159082 5.577356 6.049463 33 H 5.087200 5.647144 5.461621 2.697561 3.363565 34 H 4.720716 2.551184 4.517206 2.425328 1.987896 35 H 8.016225 2.594203 4.534862 6.083640 5.788024 36 H 3.753278 6.103059 2.210075 3.368148 3.631994 37 H 2.421536 9.123464 7.666883 5.200257 5.055160 38 H 4.384646 10.836759 8.800991 7.132874 7.007081 39 H 6.735509 12.825094 10.453323 9.408171 9.270517 40 H 7.131288 11.588368 8.213176 9.008447 8.941209 41 H 4.941489 9.311796 5.944448 6.565601 6.533687 42 H 4.924071 6.214010 2.327557 3.293060 4.054412 43 H 3.969568 6.626764 3.891738 2.490159 3.436468 6 7 8 9 10 6 N 0.000000 7 N 2.259133 0.000000 8 N 2.184306 1.351395 0.000000 9 N 7.974571 6.879076 6.041001 0.000000 10 N 15.542162 14.286103 13.537526 7.584312 0.000000 11 C 1.357515 1.316773 2.076681 7.939915 15.440080 12 C 1.315641 2.205762 1.345778 6.811016 14.352731 13 C 3.583952 2.421508 1.437729 4.704512 12.134421 14 C 4.254948 3.338351 2.455332 3.765429 11.339985 15 C 4.237728 3.164160 2.849324 4.616815 12.003833 16 C 4.106015 3.687658 3.426854 5.547778 12.852557 17 C 4.704523 4.245097 4.375140 6.592906 13.642597 18 C 5.412964 4.433644 4.861416 6.832870 13.612662 19 C 5.455853 3.959110 4.426225 6.113866 12.848727 20 C 4.903078 3.283713 3.448163 5.019176 12.062909 21 C 5.695688 4.534400 3.753945 2.374382 9.904365 22 C 6.711354 5.799174 4.863691 1.335659 8.877604 23 C 8.501464 7.970852 6.863790 2.299956 7.750593 24 C 8.871756 7.989696 7.031831 1.340903 6.842422 25 C 10.289165 9.285066 8.389490 2.432674 5.374356 26 C 11.310547 10.463365 9.483714 3.708941 4.818796 27 C 12.621176 11.673905 10.744426 4.846357 3.499170 28 C 13.000729 11.837103 11.031878 5.046308 2.586859 29 C 12.128800 10.814321 10.112035 4.202474 3.503208 30 C 10.761252 9.499736 8.764549 2.821190 4.821624 31 C 14.401657 13.182383 12.410888 6.442537 1.158705 32 H 2.145538 2.092125 3.114873 8.855018 16.306438 33 H 2.144222 3.227641 2.127913 6.643832 14.106532 34 H 3.949595 4.088885 3.569193 5.754231 13.085146 35 H 6.224016 5.331357 5.868876 7.740779 14.256130 36 H 6.174969 4.658587 4.145941 2.549187 9.697133 37 H 9.242662 8.881296 7.718795 3.332258 7.688009 38 H 11.178210 10.536907 9.464353 4.064004 5.616909 39 H 13.434045 12.586118 11.606080 5.807207 3.477359 40 H 12.605905 11.144189 10.552728 4.838336 3.484000 41 H 10.139481 8.737088 8.110207 2.454023 5.639727 42 H 4.200590 2.485982 2.044990 4.783667 11.976923 43 H 4.005086 3.236691 2.078638 4.667909 11.943665 11 12 13 14 15 11 C 0.000000 12 C 2.084315 0.000000 13 C 3.453205 2.515767 0.000000 14 C 4.237118 3.203527 1.543394 0.000000 15 C 3.950537 3.585933 2.540789 1.563557 0.000000 16 C 4.040600 3.694788 3.549135 2.561738 1.394292 17 C 4.426054 4.635138 4.678902 3.828773 2.392339 18 C 4.793707 5.407254 5.066436 4.355822 2.792668 19 C 4.661722 5.280888 4.386257 3.830254 2.393627 20 C 4.232476 4.445209 3.129098 2.573300 1.390436 21 C 5.579783 4.614351 2.511056 1.468418 2.417382 22 C 6.775368 5.534472 3.599645 2.560175 3.594712 23 C 8.822428 7.252059 5.671916 4.726482 5.816529 24 C 8.984459 7.652675 5.718341 4.781013 5.730677 25 C 10.335760 9.076572 7.034823 6.144095 6.997959 26 C 11.465764 10.063874 8.150982 7.278053 8.207376 27 C 12.719274 11.381419 9.383430 8.532274 9.396729 28 C 12.955055 11.801549 9.641761 8.811643 9.543566 29 C 11.971869 10.977988 8.723503 7.906412 8.530961 30 C 10.634830 9.607750 7.385727 6.537041 7.205134 31 C 14.322309 13.208168 11.012341 10.203697 10.894358 32 H 1.077002 3.123349 4.435883 5.183125 4.686858 33 H 3.141019 1.076065 2.845900 3.323046 4.000219 34 H 4.240419 3.472805 3.777379 2.786073 2.171813 35 H 5.568253 6.355618 6.137525 5.434062 3.870555 36 H 5.825697 5.203821 2.912601 2.183766 2.662983 37 H 9.668089 7.987230 6.583204 5.670570 6.774352 38 H 11.460161 9.911802 8.189057 7.324050 8.347305 39 H 13.599901 12.176817 10.261578 9.419147 10.328291 40 H 12.340648 11.502921 9.173593 8.396911 8.898740 41 H 9.905765 9.042381 6.747814 5.921387 6.465325 42 H 3.735140 3.332663 1.083609 2.172113 2.846436 43 H 4.123498 2.791759 1.088562 2.146565 3.470670 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426732 1.395130 0.000000 19 C 2.764622 2.369135 1.372408 0.000000 20 C 2.396849 2.733362 2.383580 1.360013 0.000000 21 C 3.540239 4.676850 4.975042 4.246189 2.979520 22 C 4.472395 5.646994 6.064927 5.450689 4.267588 23 C 6.403238 7.596057 8.191764 7.743083 6.631848 24 C 6.511506 7.600011 7.964936 7.351459 6.274614 25 C 7.810007 8.809243 9.052556 8.380907 7.380103 26 C 8.931294 9.966453 10.302504 9.698445 8.690139 27 C 10.150603 11.122818 11.367152 10.721309 9.768316 28 C 10.383317 11.254301 11.327857 10.592258 9.718738 29 C 9.442115 10.249134 10.208648 9.404304 8.571216 30 C 8.121178 8.985858 9.014526 8.226599 7.325772 31 C 11.740102 12.562899 12.574493 11.820933 10.999144 32 H 4.678314 4.772887 4.967162 4.919543 4.755362 33 H 4.032560 5.125795 6.056118 5.984796 5.062850 34 H 1.079096 2.123112 3.389657 3.841941 3.391145 35 H 3.388470 2.139664 1.084474 2.167182 3.380479 36 H 3.944450 4.864084 4.852827 3.892006 2.678704 37 H 7.254412 8.451023 9.125212 8.748324 7.655223 38 H 8.976492 10.079874 10.553982 10.035213 8.985646 39 H 11.031793 12.027931 12.332102 11.727376 10.763905 40 H 9.854635 10.563812 10.382888 9.517678 8.773959 41 H 7.452473 8.249368 8.165377 7.306241 6.442432 42 H 4.060890 5.011553 5.103537 4.177026 2.931625 43 H 4.392018 5.617664 6.104373 5.447411 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383011 0.000000 23 C 3.793681 2.425484 0.000000 24 C 3.527814 2.222167 1.392758 0.000000 25 C 4.798743 3.597927 2.544065 1.468299 0.000000 26 C 6.015358 4.722238 3.012503 2.501695 1.397113 27 C 7.208138 5.974686 4.393167 3.767572 2.414581 28 C 7.398652 6.315931 5.202696 4.255585 2.787500 29 C 6.453217 5.531312 4.952745 3.747543 2.414460 30 C 5.091346 4.150279 3.779545 2.472151 1.397652 31 C 8.775990 7.727997 6.605732 5.683722 4.215654 32 H 6.483412 7.727960 9.833681 9.944401 11.271193 33 H 4.653933 5.333510 6.746813 7.322777 8.772202 34 H 3.866876 4.577072 6.213226 6.550773 7.915071 35 H 5.999087 7.044916 9.115956 8.855571 9.879253 36 H 1.080493 2.085927 4.455662 3.866048 4.915677 37 H 4.836460 3.484157 1.076954 2.223683 2.928861 38 H 6.197145 4.835798 2.706738 2.735113 2.157624 39 H 8.142053 6.862605 5.047642 4.641448 3.395056 40 H 6.930751 6.169805 5.894522 4.613055 3.395226 41 H 4.456400 3.755485 4.047422 2.657424 2.139826 42 H 2.695830 3.897875 6.110291 5.919166 7.109741 43 H 2.833136 3.577629 5.319786 5.504641 6.824715 26 27 28 29 30 26 C 0.000000 27 C 1.382021 0.000000 28 C 2.404042 1.397493 0.000000 29 C 2.782838 2.421160 1.397679 0.000000 30 C 2.410377 2.783311 2.404262 1.381741 0.000000 31 C 3.708855 2.445752 1.428155 2.448193 3.710424 32 H 12.435287 13.668745 13.850013 12.820188 11.500755 33 H 9.647535 10.996195 11.534024 10.819298 9.446720 34 H 8.922341 10.197694 10.570876 9.742425 8.400925 35 H 11.125121 12.142118 12.047911 10.912054 9.774488 36 H 6.239728 7.306051 7.292066 6.200338 4.906213 37 H 2.878887 4.208795 5.252301 5.286675 4.298892 38 H 1.080695 2.125209 3.377273 3.863442 3.396057 39 H 2.142026 1.080061 2.149692 3.398430 3.863348 40 H 3.863003 3.398345 2.149687 1.080188 2.141896 41 H 3.384160 3.863021 3.387898 2.142045 1.079809 42 H 8.307010 9.453856 9.565466 8.550164 7.267410 43 H 7.827396 9.079614 9.443692 8.636010 7.311032 31 32 33 34 35 31 C 0.000000 32 H 15.200555 0.000000 33 H 12.953490 4.152035 0.000000 34 H 11.955025 4.961017 3.559283 0.000000 35 H 13.249776 5.575978 7.023606 4.254327 0.000000 36 H 8.606537 6.628802 5.417378 4.505758 5.822905 37 H 6.583029 10.696737 7.377762 6.956119 10.032788 38 H 4.568980 12.464719 9.390192 8.838356 11.406918 39 H 2.663519 14.570508 11.726323 11.011409 13.108411 40 H 2.667009 13.134257 11.431977 10.255299 11.026980 41 H 4.587230 10.723915 8.990890 7.845601 8.912353 42 H 10.886561 4.573904 3.830065 4.516669 6.137503 43 H 10.818682 5.148613 2.784508 4.423710 7.181946 36 37 38 39 40 36 H 0.000000 37 H 5.529852 0.000000 38 H 6.592678 2.210485 0.000000 39 H 8.304744 4.653399 2.449497 0.000000 40 H 6.521279 6.307515 4.943574 4.288180 0.000000 41 H 4.095132 4.776056 4.284037 4.943076 2.476325 42 H 2.679594 7.083444 8.472457 10.382607 8.888335 43 H 3.386455 6.145694 7.774653 9.896500 9.167557 41 42 43 41 H 0.000000 42 H 6.529983 0.000000 43 H 6.795225 1.780390 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367522 0.0584608 0.0557296 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5468412110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5115919345 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000059 -0.000023 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2644 2438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1963 726. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001642 0.000000661 0.000000782 2 9 -0.000001198 0.000000538 -0.000000626 3 9 0.000000205 -0.000000700 -0.000000667 4 8 0.000001269 -0.000000820 -0.000000135 5 1 -0.000003014 0.000000054 0.000000432 6 7 -0.000002547 -0.000000239 -0.000002085 7 7 0.000000628 -0.000001060 -0.000000397 8 7 -0.000002319 -0.000001852 -0.000001767 9 7 0.000000535 0.000000147 0.000000172 10 7 0.000002086 -0.000000018 -0.000000012 11 6 -0.000000521 0.000000410 0.000000138 12 6 0.000000940 0.000000326 0.000001883 13 6 -0.000000132 -0.000000882 0.000000699 14 6 -0.000004477 0.000003083 -0.000000794 15 6 0.000001658 -0.000002731 0.000000943 16 6 0.000000039 0.000001609 -0.000001143 17 6 -0.000000241 0.000003216 0.000001755 18 6 -0.000000288 -0.000000754 0.000000594 19 6 -0.000000179 0.000000322 -0.000000131 20 6 0.000000846 0.000000685 0.000000794 21 6 0.000000732 -0.000001960 -0.000000580 22 6 0.000001168 -0.000000571 0.000000623 23 6 0.000000784 -0.000000306 -0.000002922 24 6 -0.000000598 0.000000992 0.000001786 25 6 0.000000744 0.000000729 -0.000000283 26 6 0.000000545 0.000000286 -0.000001021 27 6 0.000000565 0.000001547 0.000000562 28 6 0.000001792 -0.000001136 -0.000001149 29 6 0.000001081 0.000000238 0.000001324 30 6 0.000001408 -0.000001360 -0.000000370 31 6 0.000001076 0.000000828 0.000001794 32 1 -0.000000823 -0.000000504 -0.000001039 33 1 -0.000001478 -0.000001096 -0.000000240 34 1 -0.000001206 0.000000096 0.000000542 35 1 -0.000000189 0.000001278 0.000000223 36 1 -0.000000511 0.000000370 0.000000427 37 1 -0.000000433 -0.000000686 0.000000266 38 1 0.000000121 -0.000000669 -0.000000167 39 1 0.000000640 -0.000000214 0.000000442 40 1 0.000001699 0.000000415 0.000000470 41 1 0.000001144 0.000000447 -0.000000020 42 1 0.000000038 0.000000430 -0.000000306 43 1 0.000000054 -0.000001149 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004477 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002272 RMS 0.000000540 Search for a local minimum. Step number 19 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.53D-10 DEPred=-4.71D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.06D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00449 0.00582 0.00845 0.01164 Eigenvalues --- 0.01255 0.01526 0.01593 0.01696 0.01838 Eigenvalues --- 0.01862 0.01914 0.02075 0.02118 0.02120 Eigenvalues --- 0.02125 0.02182 0.02187 0.02205 0.02224 Eigenvalues --- 0.02226 0.02247 0.02254 0.02258 0.02298 Eigenvalues --- 0.02300 0.02351 0.02459 0.02516 0.02538 Eigenvalues --- 0.02593 0.02953 0.03861 0.05034 0.05362 Eigenvalues --- 0.05573 0.06354 0.06513 0.06774 0.07532 Eigenvalues --- 0.08125 0.08290 0.09343 0.12764 0.13142 Eigenvalues --- 0.15723 0.15794 0.15900 0.15978 0.15997 Eigenvalues --- 0.16005 0.16010 0.16016 0.16063 0.16095 Eigenvalues --- 0.16386 0.17453 0.19793 0.22049 0.22220 Eigenvalues --- 0.22948 0.23142 0.23384 0.23608 0.23804 Eigenvalues --- 0.23994 0.24582 0.24659 0.24875 0.24964 Eigenvalues --- 0.25040 0.25106 0.25875 0.25986 0.26745 Eigenvalues --- 0.28039 0.30301 0.31115 0.34480 0.34763 Eigenvalues --- 0.34941 0.35441 0.35557 0.35701 0.35823 Eigenvalues --- 0.35876 0.35911 0.35958 0.36021 0.36216 Eigenvalues --- 0.36387 0.36576 0.37379 0.38119 0.39344 Eigenvalues --- 0.40518 0.41097 0.41643 0.42306 0.42955 Eigenvalues --- 0.43943 0.44995 0.45328 0.46120 0.46785 Eigenvalues --- 0.46884 0.47284 0.47339 0.47781 0.49330 Eigenvalues --- 0.50020 0.51541 0.52358 0.52625 0.53751 Eigenvalues --- 0.54235 0.54740 0.56318 0.56813 0.60017 Eigenvalues --- 0.62036 0.68046 1.28930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.13921243D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.41022227D-04 Quartic linear search produced a step of 0.29759. Iteration 1 RMS(Cart)= 0.00013005 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00001 3.34466 R2 3.19467 -0.00000 -0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57787 R5 1.82271 0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66405 0.00000 0.00000 0.00001 0.00001 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71691 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52402 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91659 0.00000 -0.00000 0.00000 -0.00000 2.91659 R19 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04773 R20 2.05708 0.00000 -0.00000 -0.00000 -0.00000 2.05708 R21 2.95469 -0.00000 -0.00000 -0.00001 -0.00002 2.95468 R22 2.77491 -0.00000 0.00000 -0.00000 0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62755 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03919 0.00000 -0.00000 0.00000 -0.00000 2.03919 R27 2.63641 -0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59347 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63193 0.00000 -0.00000 0.00000 0.00000 2.63193 R34 2.03515 0.00000 -0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 -0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 -0.00000 0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 0.00000 2.64123 R43 2.69882 0.00000 -0.00000 0.00000 -0.00000 2.69882 R44 2.61111 0.00000 -0.00000 0.00000 -0.00000 2.61111 R45 2.04126 0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89902 -0.00000 -0.00000 -0.00000 -0.00000 1.89902 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25667 -0.00000 0.00000 0.00001 0.00001 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92529 -0.00000 0.00000 0.00000 0.00000 1.92529 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 -0.00000 -0.00000 -0.00000 2.13917 A15 1.93469 0.00000 -0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00001 1.87748 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92553 -0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88569 0.00000 0.00000 0.00000 0.00001 1.88570 A20 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92154 A21 1.83264 0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 -0.00000 0.00000 0.00000 1.94267 A23 1.95931 -0.00000 -0.00000 -0.00001 -0.00001 1.95929 A24 1.91504 -0.00000 0.00000 -0.00000 0.00000 1.91504 A25 1.97127 -0.00000 0.00000 -0.00000 -0.00000 1.97127 A26 1.84486 0.00000 0.00000 0.00001 0.00001 1.84487 A27 2.09272 0.00000 0.00000 0.00001 0.00001 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00001 2.11303 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13467 -0.00000 -0.00000 -0.00001 -0.00001 2.13466 A32 2.07025 0.00000 0.00000 0.00000 0.00001 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12442 0.00000 -0.00000 -0.00000 -0.00000 2.12442 A36 2.05510 -0.00000 0.00000 0.00000 0.00000 2.05510 A37 2.07267 0.00000 -0.00000 -0.00000 -0.00000 2.07266 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 -0.00000 -0.00000 -0.00000 2.11989 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05784 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11143 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 A45 2.01003 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19186 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12396 A49 1.94738 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10247 A51 2.23328 -0.00000 -0.00000 0.00000 0.00000 2.23328 A52 1.99931 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A54 2.19085 0.00000 0.00000 0.00001 0.00001 2.19085 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10179 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 -0.00000 2.09507 A65 2.09244 0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 -0.00000 -0.00000 -0.00001 3.14132 D1 -0.00319 -0.00000 0.00000 -0.00002 -0.00002 -0.00321 D2 3.08637 0.00000 -0.00000 -0.00001 -0.00001 3.08636 D3 -0.00253 0.00000 -0.00000 0.00002 0.00002 -0.00251 D4 3.12997 0.00000 0.00000 0.00003 0.00003 3.12999 D5 -2.86435 -0.00000 -0.00001 -0.00005 -0.00005 -2.86440 D6 -0.79341 -0.00000 -0.00001 -0.00004 -0.00005 -0.79346 D7 1.27069 0.00000 -0.00001 -0.00004 -0.00004 1.27064 D8 0.00412 -0.00000 0.00000 -0.00002 -0.00002 0.00410 D9 3.13870 -0.00000 0.00000 -0.00001 -0.00001 3.13870 D10 -0.01322 0.00000 -0.00001 0.00004 0.00003 -0.01319 D11 3.12997 -0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01437 0.00000 -0.00000 0.00002 0.00002 -0.01435 D13 -3.02671 0.00000 -0.00001 -0.00002 -0.00003 -3.02673 D14 0.00635 -0.00000 -0.00000 0.00000 -0.00000 0.00635 D15 -3.12836 -0.00000 0.00000 -0.00001 -0.00001 -3.12837 D16 0.01829 -0.00000 0.00001 -0.00004 -0.00003 0.01826 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12482 D18 3.01583 -0.00000 0.00002 0.00000 0.00002 3.01585 D19 -0.12728 0.00000 0.00001 0.00004 0.00005 -0.12723 D20 1.74020 0.00000 0.00001 0.00004 0.00005 1.74025 D21 -0.36634 0.00000 0.00001 0.00004 0.00006 -0.36628 D22 -2.45900 0.00000 0.00002 0.00005 0.00006 -2.45894 D23 -1.24396 -0.00000 0.00000 -0.00001 -0.00001 -1.24397 D24 2.93269 -0.00000 0.00000 -0.00000 0.00000 2.93269 D25 0.84002 0.00000 0.00000 0.00000 0.00001 0.84003 D26 0.00824 0.00000 -0.00000 0.00001 0.00001 0.00825 D27 -3.08361 -0.00000 0.00000 0.00000 0.00000 -3.08361 D28 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14080 -0.00000 -0.00000 -0.00001 -0.00001 -3.14081 D30 1.21064 0.00000 -0.00001 0.00001 0.00000 1.21064 D31 -0.87881 0.00000 -0.00000 0.00000 -0.00000 -0.87881 D32 -2.93211 -0.00000 -0.00001 -0.00001 -0.00002 -2.93213 D33 -2.99473 0.00000 -0.00001 0.00000 -0.00001 -2.99473 D34 1.19901 0.00000 -0.00000 -0.00000 -0.00001 1.19900 D35 -0.85429 -0.00000 -0.00001 -0.00001 -0.00002 -0.85431 D36 -0.89337 0.00000 -0.00001 -0.00000 -0.00001 -0.89338 D37 -2.98282 0.00000 -0.00001 -0.00000 -0.00001 -2.98283 D38 1.24707 -0.00000 -0.00001 -0.00002 -0.00003 1.24704 D39 -0.07122 -0.00000 -0.00001 -0.00002 -0.00002 -0.07124 D40 -3.11457 -0.00000 -0.00000 -0.00001 -0.00001 -3.11458 D41 1.94962 0.00000 -0.00001 -0.00002 -0.00002 1.94959 D42 -1.09373 0.00000 -0.00001 -0.00001 -0.00002 -1.09375 D43 -2.20299 -0.00000 -0.00000 -0.00001 -0.00002 -2.20301 D44 1.03684 -0.00000 -0.00000 -0.00000 -0.00001 1.03684 D45 0.08869 0.00000 0.00002 0.00004 0.00007 0.08875 D46 -3.02931 -0.00000 0.00002 0.00003 0.00005 -3.02927 D47 -1.97938 0.00000 0.00003 0.00005 0.00008 -1.97930 D48 1.18581 0.00000 0.00002 0.00004 0.00006 1.18587 D49 2.20974 0.00000 0.00002 0.00005 0.00007 2.20982 D50 -0.90826 0.00000 0.00002 0.00004 0.00005 -0.90820 D51 -3.07553 -0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01188 0.00000 0.00001 0.00002 0.00002 -0.01186 D53 -0.02995 -0.00000 0.00000 -0.00001 -0.00000 -0.02996 D54 3.03369 0.00000 0.00001 0.00001 0.00002 3.03371 D55 0.05185 0.00000 -0.00000 -0.00000 -0.00001 0.05184 D56 3.13473 0.00000 -0.00000 -0.00001 -0.00001 3.13472 D57 -2.99257 0.00000 -0.00000 0.00001 0.00000 -2.99257 D58 0.09031 0.00000 -0.00000 0.00000 -0.00000 0.09030 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14022 D60 -0.06913 0.00000 0.00000 0.00000 0.00000 -0.06912 D61 0.07366 -0.00000 -0.00000 -0.00001 -0.00002 0.07365 D62 -3.13568 -0.00000 -0.00000 -0.00001 -0.00001 -3.13569 D63 -3.10282 0.00000 -0.00000 0.00001 0.00000 -3.10281 D64 0.10909 0.00000 -0.00000 -0.00000 -0.00000 0.10909 D65 0.10738 0.00000 -0.00000 0.00000 0.00000 0.10739 D66 -2.96389 -0.00000 -0.00000 -0.00000 -0.00001 -2.96390 D67 -0.04637 -0.00000 -0.00000 -0.00001 -0.00001 -0.04638 D68 3.02141 0.00000 0.00000 -0.00000 0.00000 3.02141 D69 3.02934 -0.00000 0.00000 0.00000 0.00001 3.02935 D70 -0.05169 -0.00000 0.00000 0.00001 0.00001 -0.05169 D71 0.09405 -0.00000 -0.00000 -0.00003 -0.00003 0.09402 D72 -3.10399 -0.00000 -0.00001 -0.00002 -0.00002 -3.10401 D73 -3.07075 -0.00000 0.00000 -0.00002 -0.00001 -3.07076 D74 0.01440 -0.00000 -0.00000 -0.00001 -0.00001 0.01439 D75 0.00792 -0.00000 0.00000 -0.00002 -0.00002 0.00790 D76 3.13756 -0.00000 0.00000 -0.00000 0.00000 3.13756 D77 -3.12373 -0.00000 -0.00000 -0.00003 -0.00003 -3.12376 D78 0.00591 -0.00000 -0.00000 -0.00001 -0.00001 0.00590 D79 -3.05920 -0.00000 -0.00003 -0.00021 -0.00023 -3.05944 D80 0.08216 -0.00000 -0.00003 -0.00020 -0.00023 0.08192 D81 0.09493 -0.00000 -0.00003 -0.00022 -0.00025 0.09468 D82 -3.04689 -0.00000 -0.00003 -0.00022 -0.00025 -3.04714 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01059 -0.00000 -0.00000 -0.00002 -0.00002 0.01056 D85 0.00340 -0.00000 -0.00000 -0.00001 -0.00001 0.00339 D86 -3.13077 -0.00000 -0.00000 -0.00002 -0.00003 -3.13080 D87 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00317 0.00000 0.00000 0.00001 0.00001 -0.00316 D90 3.13956 0.00000 0.00000 0.00001 0.00001 3.13957 D91 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13307 0.00000 0.00000 0.00002 0.00002 3.13309 D94 -0.00598 0.00000 0.00000 0.00001 0.00001 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13785 0.00000 0.00000 0.00001 0.00001 3.13786 D98 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00255 D99 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.13999 -0.00000 -0.00000 -0.00000 -0.00001 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000719 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-3.509852D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230176 5.329634 7.763646 2 9 0 -0.202384 7.355401 1.468030 3 9 0 3.056579 10.102747 4.835370 4 8 0 2.796263 5.892565 5.092515 5 1 0 1.848921 5.714484 5.058459 6 7 0 4.823032 6.250512 1.485139 7 7 0 4.793600 8.246657 2.542597 8 7 0 4.713269 7.233124 3.432860 9 7 0 1.924758 7.702224 8.771176 10 7 0 -0.168906 9.200867 15.905064 11 6 0 4.861724 7.604483 1.395052 12 6 0 4.718891 6.055202 2.782027 13 6 0 4.478948 7.502911 4.825475 14 6 0 2.993827 7.285358 5.184846 15 6 0 2.087135 8.056248 4.170784 16 6 0 1.292172 7.347461 3.270948 17 6 0 0.558426 8.047975 2.330601 18 6 0 0.530501 9.442706 2.312392 19 6 0 1.358826 10.109777 3.179800 20 6 0 2.142625 9.441777 4.068096 21 6 0 2.642796 7.810278 6.510549 22 6 0 2.259880 7.094255 7.630104 23 6 0 1.764507 5.490338 9.380823 24 6 0 1.654702 6.828317 9.751675 25 6 0 1.266099 7.316124 11.080936 26 6 0 1.071163 6.442390 12.153555 27 6 0 0.701843 6.923102 13.395530 28 6 0 0.522674 8.296429 13.582232 29 6 0 0.718152 9.178836 12.516094 30 6 0 1.087058 8.688151 11.278215 31 6 0 0.141005 8.796516 14.864366 32 1 0 4.948518 8.130810 0.459434 33 1 0 4.647508 5.110839 3.292908 34 1 0 1.282461 6.268996 3.235381 35 1 0 -0.184881 9.941821 1.668033 36 1 0 2.662248 8.883302 6.635872 37 1 0 1.583585 4.618174 9.986156 38 1 0 1.213232 5.378404 12.028456 39 1 0 0.553266 6.244556 14.222593 40 1 0 0.579186 10.239680 12.664771 41 1 0 1.240718 9.359626 10.446651 42 1 0 4.764570 8.531419 5.012027 43 1 0 5.076328 6.831527 5.439762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046691 0.000000 3 F 5.660419 5.432102 0.000000 4 O 2.787882 4.926323 4.226053 0.000000 5 H 2.758894 4.448780 4.556869 0.964535 0.000000 6 N 6.854967 5.145472 5.402233 4.153201 4.679880 7 N 6.506881 5.187378 3.423320 4.004145 4.627374 8 N 5.342726 5.295201 3.598110 2.868181 3.626751 9 N 2.595685 7.614523 4.747009 4.191293 4.212022 10 N 9.328705 14.554547 11.565261 11.689667 11.570451 11 C 7.256650 5.070756 4.619054 4.568153 5.105843 12 C 5.615752 5.257001 4.833439 3.010200 3.678989 13 C 4.291031 5.762731 2.963508 2.344345 3.189011 14 C 3.325391 4.902591 2.839675 1.409762 1.947929 15 C 4.512598 3.610812 2.360012 2.456414 2.515665 16 C 5.013562 2.341853 3.626589 2.774367 2.484306 17 C 6.300960 1.342580 4.091054 4.157147 3.814678 18 C 7.037217 2.367892 3.630723 5.046411 4.814432 19 C 6.679869 3.599184 2.371355 4.848667 4.805013 20 C 5.529418 4.075829 1.364149 3.751477 3.867789 21 C 2.809644 5.807664 2.869295 2.389978 2.670422 22 C 1.769916 6.640941 4.182857 2.858518 2.947204 23 C 1.690543 8.364174 6.603402 4.428984 4.328995 24 C 2.555285 8.505608 6.071013 4.887389 4.827486 25 C 3.984972 9.724502 7.069524 6.342642 6.259006 26 C 4.674702 10.799813 8.419971 7.289483 7.174618 27 C 6.049220 11.969535 9.430337 8.624887 8.501959 28 C 6.750806 12.172310 9.283913 9.111700 9.004448 29 C 6.299868 11.235302 8.081792 8.380194 8.300403 30 C 4.993851 9.983917 6.884064 6.999969 6.936028 31 C 8.173380 13.478003 10.525567 10.534344 10.419775 32 H 8.281755 5.305687 5.159146 5.577399 6.049559 33 H 5.087126 5.647096 5.461629 2.697552 3.363576 34 H 4.720778 2.551190 4.517202 2.425333 1.987957 35 H 8.016312 2.594201 4.534863 6.083647 5.788067 36 H 3.753280 6.103048 2.210057 3.368148 3.631961 37 H 2.421530 9.123627 7.666867 5.200229 5.055146 38 H 4.384651 10.836747 8.801013 7.132856 7.006990 39 H 6.735511 12.825126 10.453332 9.408149 9.270439 40 H 7.131294 11.588655 8.213144 9.008435 8.941231 41 H 4.941495 9.312094 5.944413 6.565592 6.533726 42 H 4.924021 6.213982 2.327555 3.293063 4.054415 43 H 3.969471 6.626757 3.891729 2.490167 3.436471 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351396 0.000000 9 N 7.974572 6.879088 6.040982 0.000000 10 N 15.542146 14.286095 13.537486 7.584308 0.000000 11 C 1.357516 1.316772 2.076682 7.939933 15.440082 12 C 1.315641 2.205761 1.345777 6.811003 14.352696 13 C 3.583957 2.421507 1.437730 4.704484 12.134368 14 C 4.254966 3.338376 2.455334 3.765428 11.339979 15 C 4.237747 3.164205 2.849323 4.616851 12.003883 16 C 4.106018 3.687688 3.426834 5.547840 12.852656 17 C 4.704524 4.245128 4.375120 6.592982 13.642735 18 C 5.412973 4.433683 4.861404 6.832944 13.612803 19 C 5.455870 3.959156 4.426224 6.113925 12.848830 20 C 4.903104 3.283768 3.448171 5.019210 12.062961 21 C 5.695705 4.534427 3.753949 2.374382 9.904359 22 C 6.711353 5.799180 4.863667 1.335656 8.877600 23 C 8.501428 7.970824 6.863728 2.299954 7.750602 24 C 8.871742 7.989691 7.031794 1.340903 6.842422 25 C 10.289151 9.285062 8.389453 2.432672 5.374357 26 C 11.310546 10.463385 9.483708 3.708948 4.818795 27 C 12.621173 11.673921 10.744415 4.846360 3.499168 28 C 13.000712 11.837095 11.031838 5.046304 2.586859 29 C 12.128771 10.814290 10.111968 4.202463 3.503210 30 C 10.761223 9.499704 8.764479 2.821177 4.821624 31 C 14.401641 13.182374 12.410847 6.442532 1.158705 32 H 2.145538 2.092126 3.114875 8.855047 16.306457 33 H 2.144224 3.227640 2.127910 6.643798 14.106475 34 H 3.949600 4.088911 3.569171 5.754278 13.085228 35 H 6.224019 5.331390 5.868861 7.740866 14.256308 36 H 6.175000 4.658635 4.145969 2.549188 9.697123 37 H 9.242610 8.881253 7.718716 3.332257 7.688028 38 H 11.178228 10.536955 9.464381 4.064023 5.616905 39 H 13.434049 12.586148 11.606085 5.807214 3.477358 40 H 12.605866 11.144138 10.552639 4.838319 3.484003 41 H 10.139441 8.737032 8.110110 2.453998 5.639727 42 H 4.200583 2.485964 2.044987 4.783649 11.976878 43 H 4.005095 3.236679 2.078641 4.667850 11.943567 11 12 13 14 15 11 C 0.000000 12 C 2.084316 0.000000 13 C 3.453207 2.515774 0.000000 14 C 4.237148 3.203540 1.543393 0.000000 15 C 3.950585 3.585940 2.540782 1.563548 0.000000 16 C 4.040637 3.694777 3.549121 2.561736 1.394292 17 C 4.426094 4.635127 4.678887 3.828769 2.392340 18 C 4.793753 5.407250 5.066422 4.355815 2.792669 19 C 4.661772 5.280894 4.386246 3.830245 2.393630 20 C 4.232531 4.445224 3.129094 2.573289 1.390437 21 C 5.579812 4.614363 2.511056 1.468418 2.417387 22 C 6.775382 5.534458 3.599612 2.560173 3.594742 23 C 8.822409 7.252004 5.671846 4.726473 5.816571 24 C 8.984463 7.652644 5.718294 4.781011 5.730721 25 C 10.335764 9.076540 7.034776 6.144091 6.998006 26 C 11.465784 10.063865 8.150979 7.278058 8.207397 27 C 12.719291 11.381405 9.383418 8.532277 9.396755 28 C 12.955057 11.801515 9.641709 8.811637 9.543615 29 C 11.971856 10.977935 8.723412 7.906399 8.531033 30 C 10.634818 9.607697 7.385632 6.537028 7.205209 31 C 14.322310 13.208133 11.012288 10.203691 10.894408 32 H 1.077002 3.123350 4.435884 5.183158 4.686916 33 H 3.141020 1.076065 2.845906 3.323044 4.000200 34 H 4.240456 3.472793 3.777364 2.786069 2.171808 35 H 5.568294 6.355610 6.137510 5.434055 3.870556 36 H 5.825742 5.203850 2.912630 2.183769 2.662975 37 H 9.668056 7.987156 6.583119 5.670558 6.774398 38 H 11.460201 9.911819 8.189100 7.324069 8.347309 39 H 13.599927 12.176815 10.261591 9.419154 10.328303 40 H 12.340622 11.502854 9.173473 8.396891 8.898826 41 H 9.905738 9.042310 6.747676 5.921365 6.465426 42 H 3.735125 3.332663 1.083610 2.172111 2.846425 43 H 4.123493 2.791774 1.088562 2.146569 3.470666 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426732 1.395130 0.000000 19 C 2.764623 2.369136 1.372408 0.000000 20 C 2.396847 2.733360 2.383578 1.360012 0.000000 21 C 3.540254 4.676864 4.975052 4.246194 2.979519 22 C 4.472450 5.647057 6.064985 5.450731 4.267611 23 C 6.403326 7.596168 8.191869 7.743157 6.631886 24 C 6.511587 7.600114 7.965036 7.351535 6.274656 25 C 7.810094 8.809356 9.052669 8.380992 7.380150 26 C 8.931333 9.966505 10.302558 9.698492 8.690166 27 C 10.150652 11.122885 11.367222 10.721365 9.768347 28 C 10.383412 11.254431 11.327988 10.592354 9.718788 29 C 9.442254 10.249323 10.208838 9.404440 8.571285 30 C 8.121320 8.986048 9.014715 8.226737 7.325843 31 C 11.740200 12.563034 12.574631 11.821033 10.999195 32 H 4.678366 4.772948 4.967233 4.919613 4.755430 33 H 4.032522 5.125758 6.056090 5.984780 5.062843 34 H 1.079095 2.123116 3.389660 3.841942 3.391141 35 H 3.388470 2.139662 1.084474 2.167183 3.380478 36 H 3.944443 4.864072 4.852810 3.891990 2.678689 37 H 7.254512 8.451154 9.125336 8.748411 7.655266 38 H 8.976489 10.079870 10.553984 10.035228 8.985661 39 H 11.031813 12.027959 12.332136 11.727409 10.763925 40 H 9.854805 10.564046 10.383126 9.517845 8.774041 41 H 7.452662 8.249619 8.165629 7.306422 6.442526 42 H 4.060869 5.011527 5.103510 4.177003 2.931612 43 H 4.392013 5.617657 6.104363 5.447400 4.159506 21 22 23 24 25 21 C 0.000000 22 C 1.383010 0.000000 23 C 3.793677 2.425482 0.000000 24 C 3.527814 2.222167 1.392759 0.000000 25 C 4.798741 3.597925 2.544070 1.468299 0.000000 26 C 6.015369 4.722243 3.012502 2.501696 1.397113 27 C 7.208144 5.974689 4.393170 3.767573 2.414581 28 C 7.398646 6.315927 5.202705 4.255585 2.787501 29 C 6.453199 5.531302 4.952757 3.747543 2.414461 30 C 5.091328 4.150268 3.779556 2.472150 1.397652 31 C 8.775983 7.727993 6.605742 5.683722 4.215655 32 H 6.483447 7.727984 9.833677 9.944418 11.271212 33 H 4.653929 5.333477 6.746734 7.322724 8.772148 34 H 3.866883 4.577116 6.213302 6.550839 7.915142 35 H 5.999099 7.044982 9.116081 8.855690 9.879390 36 H 1.080493 2.085925 4.455659 3.866050 4.915675 37 H 4.836455 3.484155 1.076954 2.223685 2.928870 38 H 6.197174 4.835816 2.706731 2.735119 2.157626 39 H 8.142066 6.862611 5.047642 4.641448 3.395055 40 H 6.930723 6.169789 5.894536 4.613053 3.395227 41 H 4.456366 3.755466 4.047435 2.657423 2.139827 42 H 2.695837 3.897851 6.110232 5.919130 7.109704 43 H 2.833129 3.577570 5.319672 5.504555 6.824626 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397493 0.000000 29 C 2.782839 2.421159 1.397679 0.000000 30 C 2.410377 2.783310 2.404261 1.381741 0.000000 31 C 3.708855 2.445751 1.428155 2.448194 3.710424 32 H 12.435317 13.668774 13.850031 12.820195 11.500762 33 H 9.647504 10.996160 11.533968 10.819223 9.446644 34 H 8.922361 10.197725 10.570955 9.742548 8.401051 35 H 11.125189 12.142205 12.048074 10.912288 9.774717 36 H 6.239746 7.306062 7.292058 6.200311 4.906185 37 H 2.878882 4.208800 5.252319 5.286701 4.298915 38 H 1.080694 2.125207 3.377271 3.863442 3.396058 39 H 2.142026 1.080061 2.149693 3.398430 3.863347 40 H 3.863004 3.398345 2.149687 1.080188 2.141895 41 H 3.384159 3.863020 3.387897 2.142044 1.079809 42 H 8.307028 9.453865 9.565423 8.550068 7.267308 43 H 7.827375 9.079579 9.443597 8.635857 7.310873 31 32 33 34 35 31 C 0.000000 32 H 15.200573 0.000000 33 H 12.953433 4.152036 0.000000 34 H 11.955106 4.961069 3.559238 0.000000 35 H 13.249948 5.576044 7.023574 4.254330 0.000000 36 H 8.606527 6.628851 5.417392 4.505746 5.822889 37 H 6.583048 10.696720 7.377663 6.956209 10.032939 38 H 4.568977 12.464765 9.390188 8.838332 11.406921 39 H 2.663518 14.570543 11.726301 11.011409 13.108455 40 H 2.667011 13.134255 11.431888 10.255453 11.027273 41 H 4.587229 10.723911 8.990797 7.845772 8.912655 42 H 10.886515 4.573886 3.830071 4.516648 6.137474 43 H 10.818584 5.148605 2.784535 4.423705 7.181935 36 37 38 39 40 36 H 0.000000 37 H 5.529849 0.000000 38 H 6.592717 2.210453 0.000000 39 H 8.304764 4.653394 2.449492 0.000000 40 H 6.521237 6.307546 4.943574 4.288181 0.000000 41 H 4.095078 4.776084 4.284039 4.943074 2.476323 42 H 2.679636 7.083369 8.472531 10.382646 8.888199 43 H 3.386479 6.145558 7.774700 9.896502 9.167363 41 42 43 41 H 0.000000 42 H 6.529823 0.000000 43 H 6.795007 1.780389 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367531 0.0584603 0.0557294 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5440414623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5087922366 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000161 -0.000087 0.000040 Rot= 1.000000 0.000001 -0.000001 -0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3256 3154. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000369 0.000002070 0.000001126 2 9 -0.000001796 0.000000155 -0.000001001 3 9 -0.000000431 -0.000000466 -0.000001154 4 8 0.000002580 0.000002431 -0.000000958 5 1 -0.000003895 -0.000000013 -0.000000314 6 7 0.000001028 0.000000020 -0.000001856 7 7 -0.000000813 -0.000000684 0.000000505 8 7 0.000001409 -0.000000441 -0.000002100 9 7 0.000000404 0.000000678 0.000001737 10 7 0.000002354 -0.000000027 -0.000000185 11 6 -0.000002497 -0.000001197 0.000000156 12 6 -0.000003664 0.000000539 0.000001938 13 6 0.000000622 -0.000000134 0.000000084 14 6 -0.000004731 -0.000002017 0.000000276 15 6 0.000001052 -0.000000151 -0.000000582 16 6 -0.000000294 0.000000256 -0.000000223 17 6 0.000000493 0.000004066 0.000002507 18 6 -0.000000329 -0.000001050 -0.000000176 19 6 -0.000000826 0.000000157 -0.000000037 20 6 0.000002109 0.000000388 0.000001569 21 6 0.000001191 -0.000000492 -0.000000047 22 6 0.000000526 -0.000002857 -0.000001386 23 6 -0.000000648 -0.000000890 -0.000001769 24 6 0.000000221 0.000001072 0.000000765 25 6 0.000000730 0.000000748 -0.000000211 26 6 0.000000349 0.000000544 -0.000000187 27 6 0.000000803 0.000001091 0.000000031 28 6 0.000001909 -0.000000743 -0.000000964 29 6 0.000001147 -0.000000205 0.000001304 30 6 0.000001286 -0.000001229 -0.000000439 31 6 0.000000554 0.000000838 0.000002023 32 1 -0.000000626 -0.000000431 -0.000000899 33 1 -0.000001370 -0.000001397 -0.000000509 34 1 -0.000001063 0.000000061 0.000000135 35 1 -0.000000085 0.000001414 0.000000274 36 1 -0.000000104 0.000000040 0.000000481 37 1 -0.000000534 -0.000000510 0.000000258 38 1 0.000000201 -0.000000655 -0.000000279 39 1 0.000000618 -0.000000173 0.000000601 40 1 0.000001642 0.000000519 0.000000535 41 1 0.000001156 0.000000378 -0.000000072 42 1 -0.000000047 -0.000000118 -0.000000291 43 1 -0.000000263 -0.000001586 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003015 RMS 0.000000587 Search for a local minimum. Step number 20 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.08D-10 DEPred=-3.51D-10 R= 8.77D-01 Trust test= 8.77D-01 RLast= 5.44D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00403 0.00583 0.00817 0.01186 Eigenvalues --- 0.01257 0.01537 0.01596 0.01724 0.01838 Eigenvalues --- 0.01862 0.01908 0.02074 0.02118 0.02120 Eigenvalues --- 0.02125 0.02167 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02235 0.02250 0.02256 0.02260 Eigenvalues --- 0.02300 0.02349 0.02451 0.02517 0.02538 Eigenvalues --- 0.02594 0.03111 0.04024 0.05107 0.05364 Eigenvalues --- 0.05626 0.06367 0.06469 0.06974 0.07535 Eigenvalues --- 0.08125 0.08356 0.09357 0.12738 0.13173 Eigenvalues --- 0.15729 0.15814 0.15925 0.15977 0.15995 Eigenvalues --- 0.16005 0.16008 0.16016 0.16096 0.16111 Eigenvalues --- 0.16309 0.17927 0.19373 0.22046 0.22625 Eigenvalues --- 0.22935 0.23124 0.23471 0.23606 0.23817 Eigenvalues --- 0.23953 0.24628 0.24838 0.24963 0.25012 Eigenvalues --- 0.25074 0.25130 0.25873 0.25990 0.26684 Eigenvalues --- 0.27951 0.30338 0.31613 0.34485 0.34686 Eigenvalues --- 0.34926 0.35443 0.35540 0.35758 0.35824 Eigenvalues --- 0.35877 0.35924 0.35974 0.36020 0.36198 Eigenvalues --- 0.36383 0.36580 0.37531 0.37944 0.39177 Eigenvalues --- 0.41002 0.41200 0.41881 0.42325 0.42955 Eigenvalues --- 0.43983 0.45054 0.45269 0.46123 0.46653 Eigenvalues --- 0.46870 0.47309 0.47344 0.47644 0.49405 Eigenvalues --- 0.49651 0.51434 0.52352 0.52609 0.53754 Eigenvalues --- 0.54267 0.54739 0.56401 0.56941 0.59645 Eigenvalues --- 0.61146 0.67527 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.05889073D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87596 0.12404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34466 -0.00000 -0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57787 -0.00000 -0.00000 -0.00000 -0.00000 2.57787 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 0.00000 0.00000 2.71692 R13 2.52402 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91659 0.00000 0.00000 0.00000 0.00000 2.91659 R19 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R20 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R21 2.95468 -0.00000 0.00000 -0.00001 -0.00000 2.95467 R22 2.77491 0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62755 0.00000 -0.00000 0.00000 -0.00000 2.62755 R25 2.61395 0.00000 -0.00000 0.00000 0.00000 2.61395 R26 2.03919 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63193 0.00000 -0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 -0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 -0.00000 -0.00000 2.64123 R43 2.69882 0.00000 0.00000 0.00000 0.00000 2.69882 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A3 1.78824 -0.00000 -0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A12 1.92529 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A13 2.21872 -0.00000 -0.00000 -0.00000 -0.00000 2.21872 A14 2.13917 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87748 0.00000 0.00000 -0.00000 0.00000 1.87748 A17 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 -0.00000 0.00000 0.00000 1.88570 A20 1.92154 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 -0.00000 -0.00000 -0.00000 1.94267 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95930 A24 1.91504 -0.00000 -0.00000 -0.00000 -0.00000 1.91504 A25 1.97127 -0.00000 0.00000 -0.00001 -0.00001 1.97126 A26 1.84487 0.00000 -0.00000 0.00002 0.00001 1.84489 A27 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A28 2.11303 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 -0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08976 A35 2.12442 0.00000 0.00000 0.00000 0.00000 2.12442 A36 2.05510 -0.00000 -0.00000 -0.00000 -0.00000 2.05509 A37 2.07266 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A40 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11143 -0.00000 -0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19186 0.00000 0.00000 0.00000 0.00000 2.19186 A48 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A49 1.94739 -0.00000 -0.00000 0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23328 0.00000 -0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A54 2.19085 0.00000 -0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 -0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A62 2.10179 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 -0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00320 D2 3.08636 0.00000 0.00000 0.00001 0.00001 3.08637 D3 -0.00251 -0.00000 -0.00000 -0.00001 -0.00001 -0.00252 D4 3.12999 -0.00000 -0.00000 -0.00000 -0.00001 3.12999 D5 -2.86440 -0.00000 0.00001 -0.00002 -0.00001 -2.86441 D6 -0.79346 -0.00000 0.00001 -0.00002 -0.00002 -0.79348 D7 1.27064 0.00000 0.00001 -0.00000 0.00000 1.27065 D8 0.00410 0.00000 0.00000 0.00001 0.00001 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01319 -0.00000 -0.00000 -0.00001 -0.00002 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01435 -0.00000 -0.00000 -0.00001 -0.00001 -0.01436 D13 -3.02673 0.00000 0.00000 -0.00000 0.00000 -3.02673 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00001 -3.12837 D16 0.01826 0.00000 0.00000 0.00001 0.00002 0.01827 D17 -3.12482 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01585 0.00000 -0.00000 0.00001 0.00001 3.01585 D19 -0.12723 -0.00000 -0.00001 -0.00000 -0.00001 -0.12724 D20 1.74025 -0.00000 -0.00001 0.00000 -0.00001 1.74025 D21 -0.36628 -0.00000 -0.00001 0.00000 -0.00000 -0.36628 D22 -2.45894 -0.00000 -0.00001 0.00000 -0.00001 -2.45895 D23 -1.24397 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93269 0.00000 -0.00000 0.00001 0.00001 2.93269 D25 0.84003 -0.00000 -0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00001 0.00825 D27 -3.08361 -0.00000 -0.00000 -0.00001 -0.00001 -3.08362 D28 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D30 1.21064 -0.00000 -0.00000 -0.00000 -0.00000 1.21064 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87881 D32 -2.93213 -0.00000 0.00000 -0.00001 -0.00001 -2.93213 D33 -2.99473 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19900 0.00000 0.00000 0.00000 0.00000 1.19900 D35 -0.85431 -0.00000 0.00000 -0.00001 -0.00001 -0.85432 D36 -0.89338 -0.00000 0.00000 -0.00000 0.00000 -0.89338 D37 -2.98283 0.00000 0.00000 0.00000 0.00001 -2.98282 D38 1.24704 -0.00000 0.00000 -0.00001 -0.00000 1.24704 D39 -0.07124 0.00000 0.00000 -0.00001 -0.00000 -0.07125 D40 -3.11458 0.00000 0.00000 -0.00001 -0.00000 -3.11459 D41 1.94959 0.00000 0.00000 -0.00001 -0.00001 1.94958 D42 -1.09375 0.00000 0.00000 -0.00001 -0.00001 -1.09376 D43 -2.20301 -0.00000 0.00000 -0.00002 -0.00001 -2.20302 D44 1.03684 -0.00000 0.00000 -0.00002 -0.00002 1.03682 D45 0.08875 0.00000 -0.00001 0.00003 0.00002 0.08877 D46 -3.02927 0.00000 -0.00001 0.00002 0.00001 -3.02926 D47 -1.97930 0.00000 -0.00001 0.00004 0.00003 -1.97927 D48 1.18587 0.00000 -0.00001 0.00003 0.00002 1.18588 D49 2.20982 0.00000 -0.00001 0.00004 0.00003 2.20984 D50 -0.90820 0.00000 -0.00001 0.00003 0.00002 -0.90818 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00001 -3.07553 D52 -0.01186 -0.00000 -0.00000 0.00001 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 0.00001 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05185 D56 3.13472 0.00000 0.00000 0.00000 0.00001 3.13472 D57 -2.99257 0.00000 -0.00000 0.00000 0.00000 -2.99257 D58 0.09030 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14022 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06912 0.00000 -0.00000 0.00000 0.00000 -0.06912 D61 0.07365 -0.00000 0.00000 -0.00001 -0.00001 0.07364 D62 -3.13569 -0.00000 0.00000 -0.00001 -0.00000 -3.13569 D63 -3.10281 0.00000 -0.00000 0.00000 0.00000 -3.10281 D64 0.10909 0.00000 0.00000 -0.00000 -0.00000 0.10909 D65 0.10739 -0.00000 -0.00000 -0.00000 -0.00000 0.10738 D66 -2.96390 -0.00000 0.00000 -0.00001 -0.00001 -2.96391 D67 -0.04638 0.00000 0.00000 0.00000 0.00000 -0.04637 D68 3.02141 0.00000 -0.00000 0.00001 0.00001 3.02142 D69 3.02935 -0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09402 -0.00000 0.00000 -0.00002 -0.00002 0.09400 D72 -3.10401 -0.00000 0.00000 -0.00002 -0.00002 -3.10403 D73 -3.07076 -0.00000 0.00000 -0.00001 -0.00001 -3.07077 D74 0.01439 -0.00000 0.00000 -0.00001 -0.00001 0.01439 D75 0.00790 0.00000 0.00000 0.00001 0.00001 0.00791 D76 3.13756 0.00000 -0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00001 -3.12375 D78 0.00590 -0.00000 0.00000 -0.00000 0.00000 0.00590 D79 -3.05944 -0.00000 0.00003 0.00001 0.00004 -3.05939 D80 0.08192 -0.00000 0.00003 0.00002 0.00004 0.08197 D81 0.09468 0.00000 0.00003 0.00002 0.00005 0.09473 D82 -3.04714 0.00000 0.00003 0.00002 0.00005 -3.04709 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01057 D85 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 0.00000 0.00000 -3.13079 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D91 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13309 0.00000 -0.00000 -0.00000 -0.00000 3.13309 D94 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D95 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D99 0.00145 0.00000 0.00000 -0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.560232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230149 5.329635 7.763646 2 9 0 -0.202331 7.355414 1.467954 3 9 0 3.056556 10.102753 4.835374 4 8 0 2.796223 5.892570 5.092505 5 1 0 1.848879 5.714496 5.058443 6 7 0 4.823048 6.250506 1.485165 7 7 0 4.793603 8.246651 2.542622 8 7 0 4.713260 7.233118 3.432884 9 7 0 1.924750 7.702223 8.771182 10 7 0 -0.168864 9.200861 15.905086 11 6 0 4.861740 7.604477 1.395078 12 6 0 4.718878 6.055196 2.782052 13 6 0 4.478922 7.502906 4.825496 14 6 0 2.993792 7.285360 5.184844 15 6 0 2.087127 8.056254 4.170763 16 6 0 1.292184 7.347471 3.270907 17 6 0 0.558456 8.047988 2.330548 18 6 0 0.530531 9.442717 2.312341 19 6 0 1.358837 10.109785 3.179770 20 6 0 2.142619 9.441783 4.068081 21 6 0 2.642759 7.810278 6.510547 22 6 0 2.259857 7.094254 7.630105 23 6 0 1.764484 5.490336 9.380823 24 6 0 1.654695 6.828316 9.751681 25 6 0 1.266104 7.316123 11.080944 26 6 0 1.071220 6.442391 12.153575 27 6 0 0.701910 6.923102 13.395554 28 6 0 0.522698 8.296424 13.582247 29 6 0 0.718124 9.178829 12.516098 30 6 0 1.087021 8.688145 11.278215 31 6 0 0.141037 8.796510 14.864386 32 1 0 4.948551 8.130801 0.459460 33 1 0 4.647483 5.110834 3.292933 34 1 0 1.282472 6.269005 3.235340 35 1 0 -0.184834 9.941835 1.667965 36 1 0 2.662205 8.883302 6.635873 37 1 0 1.583556 4.618172 9.986154 38 1 0 1.213328 5.378409 12.028482 39 1 0 0.553374 6.244558 14.222626 40 1 0 0.579124 10.239669 12.664769 41 1 0 1.240642 9.359618 10.446642 42 1 0 4.764545 8.531413 5.012052 43 1 0 5.076290 6.831516 5.439789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046735 0.000000 3 F 5.660422 5.432102 0.000000 4 O 2.787890 4.926318 4.226054 0.000000 5 H 2.758914 4.448785 4.556868 0.964537 0.000000 6 N 6.854958 5.145440 5.402241 4.153196 4.679883 7 N 6.506871 5.187347 3.423326 4.004139 4.627371 8 N 5.342713 5.295181 3.598118 2.868178 3.626753 9 N 2.595683 7.614584 4.747011 4.191298 4.212036 10 N 9.328703 14.554641 11.565261 11.689672 11.570466 11 C 7.256641 5.070716 4.619060 4.568146 5.105840 12 C 5.615735 5.256969 4.833442 3.010190 3.678984 13 C 4.291015 5.762723 2.963516 2.344345 3.189013 14 C 3.325392 4.902589 2.839678 1.409761 1.947927 15 C 4.512617 3.610813 2.360012 2.456410 2.515665 16 C 5.013595 2.341854 3.626589 2.774362 2.484311 17 C 6.300996 1.342581 4.091053 4.157142 3.814680 18 C 7.037249 2.367891 3.630723 5.046407 4.814432 19 C 6.679890 3.599183 2.371355 4.848663 4.805010 20 C 5.529433 4.075829 1.364148 3.751474 3.867787 21 C 2.809643 5.807683 2.869299 2.389978 2.670422 22 C 1.769914 6.640985 4.182860 2.858522 2.947216 23 C 1.690542 8.364232 6.603404 4.428990 4.329011 24 C 2.555284 8.505676 6.071015 4.887395 4.827504 25 C 3.984970 9.724579 7.069524 6.342647 6.259022 26 C 4.674700 10.799909 8.419968 7.289489 7.174641 27 C 6.049218 11.969636 9.430335 8.624892 8.501982 28 C 6.750803 12.172398 9.283914 9.111704 9.004463 29 C 6.299866 11.235371 8.081795 8.380198 8.300411 30 C 4.993849 9.983978 6.884067 6.999972 6.936035 31 C 8.173378 13.478095 10.525568 10.534350 10.419791 32 H 8.281749 5.305646 5.159154 5.577392 6.049558 33 H 5.087106 5.647069 5.461633 2.697543 3.363572 34 H 4.720811 2.551192 4.517201 2.425326 1.987964 35 H 8.016349 2.594202 4.534863 6.083644 5.788068 36 H 3.753278 6.103064 2.210061 3.368148 3.631958 37 H 2.421530 9.123685 7.666870 5.200236 5.055162 38 H 4.384647 10.836853 8.801006 7.132860 7.007019 39 H 6.735510 12.825239 10.453329 9.408155 9.270467 40 H 7.131292 11.588713 8.213150 9.008439 8.941234 41 H 4.941493 9.312134 5.944419 6.565595 6.533725 42 H 4.924004 6.213974 2.327563 3.293063 4.054416 43 H 3.969443 6.626748 3.891739 2.490167 3.436472 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351395 0.000000 9 N 7.974564 6.879076 6.040967 0.000000 10 N 15.542133 14.286079 13.537466 7.584307 0.000000 11 C 1.357516 1.316772 2.076682 7.939923 15.440070 12 C 1.315642 2.205761 1.345776 6.810986 14.352674 13 C 3.583956 2.421507 1.437730 4.704462 12.134343 14 C 4.254965 3.338373 2.455334 3.765428 11.339979 15 C 4.237738 3.164191 2.849314 4.616878 12.003914 16 C 4.105996 3.687663 3.426816 5.547884 12.852712 17 C 4.704503 4.245104 4.375105 6.593033 13.642807 18 C 5.412960 4.433666 4.861396 6.832994 13.612875 19 C 5.455867 3.959147 4.426221 6.113959 12.848878 20 C 4.903102 3.283761 3.448169 5.019233 12.062988 21 C 5.695701 4.534422 3.753944 2.374381 9.904358 22 C 6.711345 5.799170 4.863655 1.335657 8.877600 23 C 8.501417 7.970811 6.863713 2.299955 7.750602 24 C 8.871731 7.989678 7.031777 1.340903 6.842421 25 C 10.289139 9.285046 8.389434 2.432671 5.374357 26 C 11.310526 10.463360 9.483678 3.708944 4.818797 27 C 12.621154 11.673897 10.744386 4.846358 3.499169 28 C 13.000700 11.837079 11.031818 5.046303 2.586860 29 C 12.128766 10.814283 10.111957 4.202464 3.503209 30 C 10.761218 9.499697 8.764470 2.821178 4.821624 31 C 14.401629 13.182358 12.410828 6.442532 1.158704 32 H 2.145538 2.092127 3.114875 8.855043 16.306451 33 H 2.144225 3.227641 2.127911 6.643779 14.106450 34 H 3.949574 4.088886 3.569152 5.754319 13.085282 35 H 6.224003 5.331371 5.868851 7.740924 14.256399 36 H 6.175002 4.658635 4.145970 2.549183 9.697119 37 H 9.242599 8.881241 7.718701 3.332258 7.688028 38 H 11.178200 10.536922 9.464342 4.064017 5.616908 39 H 13.434027 12.586120 11.606052 5.807211 3.477359 40 H 12.605866 11.144138 10.552636 4.838322 3.484001 41 H 10.139442 8.737034 8.110110 2.454002 5.639727 42 H 4.200583 2.485965 2.044988 4.783623 11.976847 43 H 4.005091 3.236679 2.078640 4.667817 11.943529 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453207 2.515771 0.000000 14 C 4.237144 3.203535 1.543395 0.000000 15 C 3.950570 3.585925 2.540778 1.563546 0.000000 16 C 4.040608 3.694750 3.549113 2.561734 1.394291 17 C 4.426065 4.635103 4.678881 3.828768 2.392341 18 C 4.793733 5.407234 5.066420 4.355815 2.792671 19 C 4.661762 5.280885 4.386247 3.830244 2.393630 20 C 4.232524 4.445217 3.129095 2.573289 1.390437 21 C 5.579808 4.614353 2.511049 1.468418 2.417399 22 C 6.775374 5.534442 3.599594 2.560173 3.594764 23 C 8.822398 7.251985 5.671826 4.726473 5.816593 24 C 8.984452 7.652624 5.718271 4.781012 5.730748 25 C 10.335751 9.076519 7.034751 6.144091 6.998034 26 C 11.465764 10.063834 8.150942 7.278055 8.207430 27 C 12.719273 11.381376 9.383384 8.532275 9.396788 28 C 12.955044 11.801493 9.641684 8.811636 9.543645 29 C 11.971851 10.977921 8.723398 7.906401 8.531058 30 C 10.634813 9.607683 7.385619 6.537029 7.205232 31 C 14.322298 13.208111 11.012264 10.203691 10.894439 32 H 1.077003 3.123351 4.435885 5.183156 4.686905 33 H 3.141021 1.076065 2.845905 3.323039 4.000188 34 H 4.240426 3.472761 3.777354 2.786066 2.171807 35 H 5.568269 6.355592 6.137508 5.434056 3.870559 36 H 5.825743 5.203847 2.912631 2.183770 2.662985 37 H 9.668046 7.987138 6.583102 5.670559 6.774420 38 H 11.460173 9.911780 8.189053 7.324063 8.347342 39 H 13.599905 12.176782 10.261551 9.419152 10.328339 40 H 12.340623 11.502846 9.173467 8.396895 8.898849 41 H 9.905740 9.042304 6.747675 5.921368 6.465443 42 H 3.735126 3.332662 1.083611 2.172112 2.846421 43 H 4.123492 2.791770 1.088562 2.146572 3.470663 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426731 1.395128 0.000000 19 C 2.764621 2.369133 1.372408 0.000000 20 C 2.396846 2.733360 2.383580 1.360013 0.000000 21 C 3.540270 4.676881 4.975068 4.246205 2.979529 22 C 4.472485 5.647095 6.065020 5.450756 4.267629 23 C 6.403365 7.596214 8.191911 7.743185 6.631904 24 C 6.511634 7.600168 7.965088 7.351570 6.274679 25 C 7.810144 8.809417 9.052728 8.381032 7.380174 26 C 8.931393 9.966580 10.302631 9.698539 8.690193 27 C 10.150714 11.122963 11.367298 10.721415 9.768375 28 C 10.383466 11.254498 11.328056 10.592400 9.718814 29 C 9.442297 10.249376 10.208893 9.404478 8.571308 30 C 8.121359 8.986096 9.014764 8.226770 7.325864 31 C 11.740255 12.563105 12.574702 11.821081 10.999223 32 H 4.678340 4.772920 4.967212 4.919606 4.755426 33 H 4.032500 5.125738 6.056077 5.984773 5.062838 34 H 1.079096 2.123117 3.389660 3.841941 3.391140 35 H 3.388471 2.139662 1.084475 2.167183 3.380480 36 H 3.944456 4.864086 4.852825 3.892001 2.678699 37 H 7.254551 8.451199 9.125378 8.748438 7.655284 38 H 8.976555 10.079952 10.554062 10.035277 8.985687 39 H 11.031882 12.028047 12.332220 11.727464 10.763956 40 H 9.854842 10.564091 10.383172 9.517879 8.774063 41 H 7.452689 8.249651 8.165662 7.306445 6.442543 42 H 4.060862 5.011522 5.103509 4.177004 2.931613 43 H 4.392005 5.617651 6.104362 5.447402 4.159508 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527814 2.222167 1.392760 0.000000 25 C 4.798739 3.597924 2.544070 1.468298 0.000000 26 C 6.015365 4.722241 3.012503 2.501694 1.397113 27 C 7.208141 5.974688 4.393170 3.767571 2.414581 28 C 7.398645 6.315926 5.202703 4.255583 2.787500 29 C 6.453200 5.531303 4.952756 3.747542 2.414461 30 C 5.091329 4.150269 3.779554 2.472149 1.397651 31 C 8.775983 7.727993 6.605742 5.683721 4.215655 32 H 6.483446 7.727979 9.833670 9.944412 11.271205 33 H 4.653919 5.333459 6.746711 7.322702 8.772123 34 H 3.866896 4.577148 6.213342 6.550884 7.915190 35 H 5.999118 7.045023 9.116132 8.855752 9.879462 36 H 1.080493 2.085923 4.455656 3.866045 4.915670 37 H 4.836455 3.484155 1.076955 2.223686 2.928871 38 H 6.197166 4.835810 2.706732 2.735116 2.157626 39 H 8.142062 6.862609 5.047643 4.641447 3.395056 40 H 6.930727 6.169792 5.894535 4.613053 3.395227 41 H 4.456370 3.755470 4.047434 2.657423 2.139827 42 H 2.695830 3.897832 6.110211 5.919104 7.109674 43 H 2.833120 3.577543 5.319640 5.504520 6.824587 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782839 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445752 1.428156 2.448194 3.710424 32 H 12.435303 13.668762 13.850024 12.820195 11.500761 33 H 9.647470 10.996128 11.533942 10.819206 9.446628 34 H 8.922421 10.197786 10.571006 9.742588 8.401087 35 H 11.125278 12.142299 12.048158 10.912355 9.774777 36 H 6.239737 7.306055 7.292053 6.200309 4.906183 37 H 2.878885 4.208801 5.252318 5.286698 4.298912 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142026 1.080061 2.149692 3.398430 3.863347 40 H 3.863004 3.398345 2.149687 1.080188 2.141896 41 H 3.384160 3.863020 3.387897 2.142045 1.079810 42 H 8.306985 9.453823 9.565392 8.550051 7.267292 43 H 7.827319 9.079526 9.443558 8.635834 7.310852 31 32 33 34 35 31 C 0.000000 32 H 15.200567 0.000000 33 H 12.953408 4.152037 0.000000 34 H 11.955160 4.961042 3.559210 0.000000 35 H 13.250037 5.576018 7.023559 4.254331 0.000000 36 H 8.606523 6.628855 5.417388 4.505756 5.822906 37 H 6.583047 10.696713 7.377641 6.956248 10.032989 38 H 4.568980 12.464743 9.390146 8.838398 11.407017 39 H 2.663519 14.570527 11.726264 11.011478 13.108560 40 H 2.667010 13.134260 11.431877 10.255486 11.027331 41 H 4.587230 10.723917 8.990789 7.845796 8.912695 42 H 10.886486 4.573888 3.830071 4.516640 6.137473 43 H 10.818546 5.148605 2.784532 4.423694 7.181933 36 37 38 39 40 36 H 0.000000 37 H 5.529847 0.000000 38 H 6.592705 2.210459 0.000000 39 H 8.304756 4.653397 2.449495 0.000000 40 H 6.521238 6.307543 4.943575 4.288181 0.000000 41 H 4.095080 4.776081 4.284039 4.943075 2.476324 42 H 2.679637 7.083350 8.472477 10.382598 8.888192 43 H 3.386480 6.145529 7.774630 9.896440 9.167352 41 42 43 41 H 0.000000 42 H 6.529823 0.000000 43 H 6.795004 1.780391 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367550 0.0584602 0.0557292 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5437891873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5085399393 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000035 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1194 800. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000800 0.000001174 0.000000030 2 9 -0.000001485 0.000000580 -0.000000268 3 9 -0.000000162 -0.000000361 -0.000000651 4 8 0.000000772 0.000001302 -0.000000310 5 1 -0.000002437 0.000000061 -0.000000210 6 7 -0.000001201 -0.000000199 -0.000001236 7 7 -0.000000410 -0.000000532 0.000000374 8 7 0.000000120 -0.000000142 -0.000001308 9 7 0.000000001 0.000000495 0.000001461 10 7 0.000002170 0.000000066 0.000000108 11 6 -0.000001181 -0.000001349 -0.000000109 12 6 -0.000001311 -0.000000086 0.000000636 13 6 0.000000470 -0.000000026 -0.000000457 14 6 -0.000003206 -0.000001427 0.000000032 15 6 0.000000271 0.000000350 -0.000000579 16 6 -0.000000478 0.000000131 0.000000210 17 6 0.000000169 0.000002420 0.000001445 18 6 -0.000000372 0.000000016 -0.000000096 19 6 -0.000000329 0.000000058 0.000000277 20 6 0.000001376 0.000000406 0.000000985 21 6 0.000000752 -0.000000078 0.000000472 22 6 0.000000691 -0.000002059 -0.000001169 23 6 -0.000000166 -0.000000659 -0.000000465 24 6 0.000000195 0.000000766 -0.000000159 25 6 0.000000616 0.000000330 -0.000000059 26 6 0.000000289 0.000000292 0.000000280 27 6 0.000000850 0.000000295 -0.000000097 28 6 0.000001560 -0.000000156 -0.000000225 29 6 0.000001340 -0.000000155 0.000000634 30 6 0.000001134 -0.000000299 0.000000030 31 6 0.000001000 0.000000497 0.000001203 32 1 -0.000000793 -0.000000449 -0.000000575 33 1 -0.000001228 -0.000000922 -0.000000706 34 1 -0.000000954 0.000000320 -0.000000052 35 1 0.000000020 0.000001285 0.000000360 36 1 0.000000089 -0.000000117 0.000000183 37 1 -0.000000460 -0.000000194 0.000000081 38 1 0.000000116 -0.000000292 -0.000000144 39 1 0.000000654 -0.000000041 0.000000377 40 1 0.000001694 0.000000333 0.000000482 41 1 0.000001140 0.000000163 0.000000135 42 1 -0.000000030 -0.000000560 -0.000000303 43 1 -0.000000484 -0.000001239 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003206 RMS 0.000000834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001566 RMS 0.000000325 Search for a local minimum. Step number 21 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -1.95D-10 DEPred=-1.56D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.27D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00078 0.00381 0.00584 0.00781 0.01188 Eigenvalues --- 0.01252 0.01531 0.01607 0.01735 0.01836 Eigenvalues --- 0.01851 0.01886 0.02072 0.02118 0.02121 Eigenvalues --- 0.02123 0.02132 0.02182 0.02188 0.02223 Eigenvalues --- 0.02226 0.02242 0.02251 0.02255 0.02259 Eigenvalues --- 0.02302 0.02350 0.02441 0.02517 0.02542 Eigenvalues --- 0.02607 0.03146 0.04020 0.05142 0.05371 Eigenvalues --- 0.05615 0.06326 0.06417 0.06934 0.07537 Eigenvalues --- 0.08126 0.08232 0.09378 0.12742 0.13176 Eigenvalues --- 0.15720 0.15812 0.15935 0.15977 0.15988 Eigenvalues --- 0.16004 0.16006 0.16017 0.16099 0.16103 Eigenvalues --- 0.16284 0.17523 0.19365 0.22043 0.22608 Eigenvalues --- 0.22945 0.23144 0.23537 0.23593 0.23774 Eigenvalues --- 0.23917 0.24660 0.24791 0.24953 0.24978 Eigenvalues --- 0.25118 0.25261 0.25855 0.25958 0.26402 Eigenvalues --- 0.27697 0.30420 0.31746 0.34372 0.34807 Eigenvalues --- 0.34930 0.35446 0.35548 0.35787 0.35830 Eigenvalues --- 0.35877 0.35919 0.35977 0.36025 0.36201 Eigenvalues --- 0.36382 0.36559 0.37344 0.38459 0.39362 Eigenvalues --- 0.41043 0.41298 0.41909 0.42323 0.42970 Eigenvalues --- 0.44055 0.45001 0.45096 0.46113 0.46453 Eigenvalues --- 0.46901 0.47295 0.47388 0.47490 0.49403 Eigenvalues --- 0.49539 0.51369 0.52349 0.52619 0.53819 Eigenvalues --- 0.54336 0.54733 0.55452 0.56837 0.57358 Eigenvalues --- 0.61721 0.67845 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.03112230D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47817 0.52183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 -0.00000 0.00000 0.00000 2.53711 R4 2.57787 -0.00000 0.00000 -0.00000 -0.00000 2.57787 R5 1.82271 0.00000 -0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 -0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R18 2.91659 0.00000 -0.00000 0.00000 0.00000 2.91660 R19 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R20 2.05708 0.00000 -0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00001 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62755 -0.00000 0.00000 0.00000 0.00000 2.62755 R25 2.61395 0.00000 -0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 -0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 -0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 -0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69882 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 -0.00000 0.00000 0.00000 1.55282 A2 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 0.00000 0.00000 2.12107 A12 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 -0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87748 0.00000 -0.00000 -0.00000 -0.00000 1.87748 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95930 0.00000 -0.00000 0.00000 -0.00000 1.95930 A24 1.91504 -0.00000 0.00000 -0.00000 -0.00000 1.91504 A25 1.97126 -0.00000 0.00001 -0.00001 -0.00001 1.97125 A26 1.84489 0.00000 -0.00001 0.00002 0.00001 1.84490 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 -0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 -0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12442 0.00000 -0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 -0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11989 0.00000 -0.00000 0.00000 0.00000 2.11990 A40 2.05784 0.00000 -0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 -0.00000 0.00000 0.00000 2.22931 A44 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19186 0.00000 -0.00000 0.00000 0.00000 2.19187 A48 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23328 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 -0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 -0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 0.00000 2.10424 A60 2.07329 0.00000 -0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 -0.00000 0.00000 0.00000 3.14033 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 -0.00000 0.00000 -0.00000 -0.00320 D2 3.08637 0.00000 -0.00001 0.00001 0.00001 3.08637 D3 -0.00252 -0.00000 0.00000 -0.00000 0.00000 -0.00252 D4 3.12999 0.00000 0.00000 0.00000 0.00000 3.12999 D5 -2.86441 -0.00000 0.00000 -0.00002 -0.00001 -2.86443 D6 -0.79348 -0.00000 0.00001 -0.00003 -0.00002 -0.79350 D7 1.27065 0.00000 -0.00000 -0.00000 -0.00000 1.27064 D8 0.00411 0.00000 -0.00001 0.00001 0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00001 -0.00001 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 0.00000 -0.01436 D13 -3.02673 0.00000 -0.00000 0.00000 0.00000 -3.02673 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 0.00000 0.00000 -3.12837 D16 0.01827 -0.00000 -0.00001 0.00001 -0.00000 0.01827 D17 -3.12481 -0.00000 -0.00000 0.00000 0.00000 -3.12481 D18 3.01585 -0.00000 -0.00000 0.00000 0.00000 3.01585 D19 -0.12724 -0.00000 0.00000 -0.00000 0.00000 -0.12723 D20 1.74025 -0.00000 0.00000 -0.00000 0.00000 1.74025 D21 -0.36628 -0.00000 0.00000 0.00000 0.00000 -0.36628 D22 -2.45895 -0.00000 0.00000 -0.00000 0.00000 -2.45894 D23 -1.24396 0.00000 -0.00000 0.00000 0.00000 -1.24396 D24 2.93269 0.00000 -0.00000 0.00001 0.00000 2.93270 D25 0.84003 -0.00000 -0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08362 -0.00000 0.00000 -0.00001 -0.00001 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D30 1.21064 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 0.00000 -0.00000 0.00000 0.00000 -0.87881 D32 -2.93213 -0.00000 0.00000 -0.00001 -0.00001 -2.93214 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19900 0.00000 -0.00000 0.00000 0.00000 1.19900 D35 -0.85432 -0.00000 0.00000 -0.00001 -0.00001 -0.85433 D36 -0.89338 -0.00000 -0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98282 0.00000 -0.00000 0.00001 0.00000 -2.98282 D38 1.24704 -0.00000 0.00000 -0.00001 -0.00001 1.24703 D39 -0.07125 0.00000 0.00000 -0.00001 -0.00001 -0.07125 D40 -3.11459 0.00000 0.00000 -0.00001 -0.00001 -3.11460 D41 1.94958 0.00000 0.00000 -0.00002 -0.00001 1.94957 D42 -1.09376 0.00000 0.00001 -0.00002 -0.00001 -1.09377 D43 -2.20302 -0.00000 0.00001 -0.00002 -0.00001 -2.20304 D44 1.03682 -0.00000 0.00001 -0.00002 -0.00001 1.03681 D45 0.08877 0.00000 -0.00001 0.00003 0.00002 0.08879 D46 -3.02926 0.00000 -0.00001 0.00002 0.00001 -3.02924 D47 -1.97927 0.00000 -0.00001 0.00004 0.00003 -1.97924 D48 1.18588 0.00000 -0.00001 0.00003 0.00002 1.18591 D49 2.20984 0.00000 -0.00002 0.00004 0.00003 2.20987 D50 -0.90818 0.00000 -0.00001 0.00003 0.00002 -0.90817 D51 -3.07553 -0.00000 0.00000 -0.00001 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 0.00001 0.00000 3.03372 D55 0.05185 0.00000 -0.00000 0.00000 0.00000 0.05185 D56 3.13472 0.00000 -0.00000 0.00001 0.00000 3.13472 D57 -2.99257 0.00000 -0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 -0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06912 0.00000 -0.00000 0.00000 0.00000 -0.06911 D61 0.07364 -0.00000 0.00001 -0.00001 -0.00001 0.07363 D62 -3.13569 0.00000 0.00000 -0.00001 -0.00000 -3.13570 D63 -3.10281 -0.00000 -0.00000 0.00000 0.00000 -3.10281 D64 0.10909 -0.00000 0.00000 -0.00000 -0.00000 0.10909 D65 0.10738 -0.00000 0.00000 -0.00000 -0.00000 0.10738 D66 -2.96391 -0.00000 0.00000 -0.00001 -0.00001 -2.96391 D67 -0.04637 0.00000 -0.00000 0.00000 0.00000 -0.04637 D68 3.02142 0.00000 -0.00000 0.00001 0.00001 3.02142 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09400 -0.00000 0.00001 -0.00003 -0.00002 0.09398 D72 -3.10403 -0.00000 0.00001 -0.00002 -0.00001 -3.10404 D73 -3.07077 -0.00000 0.00001 -0.00002 -0.00001 -3.07079 D74 0.01439 -0.00000 0.00000 -0.00001 -0.00000 0.01438 D75 0.00791 -0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 -0.00000 0.00000 0.00000 3.13756 D77 -3.12375 -0.00000 -0.00000 -0.00000 -0.00001 -3.12376 D78 0.00590 -0.00000 -0.00000 -0.00000 -0.00000 0.00590 D79 -3.05939 -0.00000 -0.00002 -0.00002 -0.00004 -3.05943 D80 0.08197 -0.00000 -0.00002 -0.00001 -0.00004 0.08193 D81 0.09473 -0.00000 -0.00003 -0.00001 -0.00004 0.09469 D82 -3.04709 -0.00000 -0.00003 -0.00001 -0.00004 -3.04713 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01057 -0.00000 -0.00000 -0.00000 -0.00000 0.01057 D85 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13079 -0.00000 -0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13309 0.00000 0.00000 0.00000 0.00000 3.13309 D94 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.444921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230147 5.329639 7.763648 2 9 0 -0.202285 7.355394 1.467887 3 9 0 3.056504 10.102764 4.835376 4 8 0 2.796197 5.892578 5.092501 5 1 0 1.848852 5.714501 5.058439 6 7 0 4.823068 6.250510 1.485189 7 7 0 4.793607 8.246657 2.542641 8 7 0 4.713253 7.233127 3.432904 9 7 0 1.924735 7.702224 8.771186 10 7 0 -0.168827 9.200856 15.905105 11 6 0 4.861759 7.604480 1.395099 12 6 0 4.718880 6.055203 2.782076 13 6 0 4.478896 7.502918 4.825513 14 6 0 2.993760 7.285369 5.184842 15 6 0 2.087111 8.056254 4.170744 16 6 0 1.292194 7.347464 3.270871 17 6 0 0.558476 8.047975 2.330499 18 6 0 0.530536 9.442704 2.312291 19 6 0 1.358817 10.109778 3.179739 20 6 0 2.142590 9.441785 4.068064 21 6 0 2.642719 7.810284 6.510544 22 6 0 2.259838 7.094257 7.630107 23 6 0 1.764494 5.490336 9.380828 24 6 0 1.654695 6.828316 9.751688 25 6 0 1.266112 7.316121 11.080953 26 6 0 1.071199 6.442385 12.153575 27 6 0 0.701897 6.923094 13.395557 28 6 0 0.522721 8.296419 13.582261 29 6 0 0.718174 9.178829 12.516120 30 6 0 1.087063 8.688145 11.278234 31 6 0 0.141067 8.796505 14.864402 32 1 0 4.948583 8.130802 0.459480 33 1 0 4.647479 5.110841 3.292958 34 1 0 1.282491 6.268998 3.235306 35 1 0 -0.184818 9.941815 1.667898 36 1 0 2.662147 8.883309 6.635869 37 1 0 1.583582 4.618169 9.986162 38 1 0 1.213276 5.378399 12.028472 39 1 0 0.553337 6.244548 14.222622 40 1 0 0.579202 10.239672 12.664800 41 1 0 1.240705 9.359622 10.446668 42 1 0 4.764513 8.531428 5.012069 43 1 0 5.076258 6.831531 5.439814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046774 0.000000 3 F 5.660422 5.432102 0.000000 4 O 2.787892 4.926313 4.226055 0.000000 5 H 2.758924 4.448794 4.556866 0.964538 0.000000 6 N 6.854947 5.145410 5.402255 4.153194 4.679891 7 N 6.506861 5.187330 3.423345 4.004138 4.627379 8 N 5.342699 5.295163 3.598133 2.868177 3.626759 9 N 2.595683 7.614637 4.747009 4.191299 4.212041 10 N 9.328704 14.554729 11.565254 11.689674 11.570473 11 C 7.256632 5.070689 4.619077 4.568144 5.105848 12 C 5.615719 5.256944 4.833454 3.010186 3.678990 13 C 4.290997 5.762714 2.963528 2.344345 3.189015 14 C 3.325392 4.902588 2.839679 1.409761 1.947926 15 C 4.512633 3.610814 2.360013 2.456407 2.515667 16 C 5.013624 2.341855 3.626588 2.774357 2.484319 17 C 6.301028 1.342582 4.091052 4.157137 3.814687 18 C 7.037278 2.367891 3.630723 5.046403 4.814435 19 C 6.679908 3.599182 2.371354 4.848659 4.805008 20 C 5.529444 4.075830 1.364148 3.751472 3.867786 21 C 2.809642 5.807699 2.869298 2.389978 2.670419 22 C 1.769913 6.641024 4.182860 2.858523 2.947220 23 C 1.690541 8.364288 6.603403 4.428991 4.329020 24 C 2.555284 8.505737 6.071014 4.887397 4.827511 25 C 3.984970 9.724648 7.069520 6.342649 6.259029 26 C 4.674700 10.799967 8.419967 7.289490 7.174643 27 C 6.049219 11.969701 9.430333 8.624894 8.501984 28 C 6.750803 12.172478 9.283908 9.111705 9.004469 29 C 6.299866 11.235463 8.081787 8.380200 8.300422 30 C 4.993848 9.984065 6.884059 6.999973 6.936046 31 C 8.173379 13.478180 10.525562 10.534352 10.419798 32 H 8.281744 5.305618 5.159172 5.577391 6.049567 33 H 5.087085 5.647045 5.461643 2.697538 3.363575 34 H 4.720840 2.551193 4.517201 2.425319 1.987976 35 H 8.016383 2.594202 4.534864 6.083640 5.788072 36 H 3.753276 6.103076 2.210060 3.368149 3.631952 37 H 2.421529 9.123746 7.666869 5.200237 5.055172 38 H 4.384646 10.836895 8.801008 7.132861 7.007016 39 H 6.735510 12.825296 10.453329 9.408157 9.270467 40 H 7.131293 11.588816 8.213139 9.008441 8.941247 41 H 4.941493 9.312232 5.944408 6.565596 6.533740 42 H 4.923987 6.213966 2.327577 3.293063 4.054417 43 H 3.969413 6.626739 3.891750 2.490169 3.436474 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351395 0.000000 9 N 7.974557 6.879071 6.040955 0.000000 10 N 15.542121 14.286066 13.537447 7.584306 0.000000 11 C 1.357516 1.316772 2.076681 7.939920 15.440061 12 C 1.315643 2.205761 1.345776 6.810974 14.352655 13 C 3.583956 2.421507 1.437731 4.704445 12.134319 14 C 4.254965 3.338375 2.455335 3.765428 11.339978 15 C 4.237733 3.164189 2.849310 4.616901 12.003941 16 C 4.105976 3.687650 3.426802 5.547922 12.852763 17 C 4.704485 4.245093 4.375093 6.593077 13.642875 18 C 5.412950 4.433663 4.861391 6.833036 13.612942 19 C 5.455867 3.959153 4.426223 6.113989 12.848921 20 C 4.903105 3.283769 3.448174 5.019252 12.063011 21 C 5.695700 4.534423 3.753943 2.374381 9.904356 22 C 6.711339 5.799165 4.863645 1.335657 8.877599 23 C 8.501403 7.970799 6.863695 2.299954 7.750605 24 C 8.871722 7.989669 7.031762 1.340903 6.842421 25 C 10.289128 9.285036 8.389417 2.432670 5.374357 26 C 11.310516 10.463353 9.483666 3.708944 4.818797 27 C 12.621144 11.673890 10.744373 4.846357 3.499170 28 C 13.000688 11.837067 11.031799 5.046301 2.586861 29 C 12.128753 10.814268 10.111935 4.202461 3.503209 30 C 10.761205 9.499682 8.764447 2.821174 4.821625 31 C 14.401617 13.182347 12.410810 6.442531 1.158704 32 H 2.145538 2.092128 3.114875 8.855043 16.306447 33 H 2.144225 3.227641 2.127911 6.643763 14.106427 34 H 3.949549 4.088870 3.569133 5.754353 13.085332 35 H 6.223990 5.331365 5.868844 7.740974 14.256484 36 H 6.175007 4.658644 4.145976 2.549180 9.697112 37 H 9.242583 8.881227 7.718681 3.332259 7.688033 38 H 11.178193 10.536919 9.464335 4.064019 5.616909 39 H 13.434018 12.586115 11.606042 5.807212 3.477359 40 H 12.605852 11.144121 10.552611 4.838319 3.484001 41 H 10.139428 8.737016 8.110084 2.453998 5.639727 42 H 4.200583 2.485964 2.044988 4.783605 11.976820 43 H 4.005090 3.236678 2.078639 4.667788 11.943489 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453207 2.515771 0.000000 14 C 4.237145 3.203534 1.543397 0.000000 15 C 3.950566 3.585919 2.540775 1.563544 0.000000 16 C 4.040590 3.694731 3.549105 2.561732 1.394291 17 C 4.426048 4.635087 4.678875 3.828766 2.392341 18 C 4.793725 5.407225 5.066419 4.355814 2.792672 19 C 4.661765 5.280884 4.386249 3.830242 2.393629 20 C 4.232530 4.445219 3.129098 2.573288 1.390437 21 C 5.579809 4.614350 2.511045 1.468418 2.417409 22 C 6.775370 5.534430 3.599579 2.560173 3.594783 23 C 8.822388 7.251966 5.671805 4.726473 5.816614 24 C 8.984446 7.652609 5.718251 4.781012 5.730772 25 C 10.335744 9.076502 7.034729 6.144090 6.998059 26 C 11.465758 10.063820 8.150928 7.278056 8.207450 27 C 12.719266 11.381360 9.383367 8.532276 9.396810 28 C 12.955036 11.801474 9.641660 8.811635 9.543671 29 C 11.971841 10.977901 8.723368 7.906398 8.531088 30 C 10.634802 9.607662 7.385588 6.537026 7.205262 31 C 14.322290 13.208093 11.012240 10.203690 10.894466 32 H 1.077003 3.123351 4.435886 5.183158 4.686903 33 H 3.141022 1.076066 2.845905 3.323038 4.000181 34 H 4.240404 3.472736 3.777343 2.786062 2.171806 35 H 5.568258 6.355581 6.137506 5.434055 3.870561 36 H 5.825750 5.203850 2.912636 2.183772 2.662992 37 H 9.668033 7.987116 6.583078 5.670559 6.774442 38 H 11.460169 9.911769 8.189046 7.324065 8.347358 39 H 13.599899 12.176769 10.261539 9.419153 10.328359 40 H 12.340611 11.502823 9.173433 8.396891 8.898881 41 H 9.905728 9.042281 6.747638 5.921363 6.465477 42 H 3.735125 3.332662 1.083611 2.172114 2.846419 43 H 4.123491 2.791769 1.088563 2.146574 3.470661 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426731 1.395127 0.000000 19 C 2.764619 2.369131 1.372408 0.000000 20 C 2.396846 2.733360 2.383581 1.360013 0.000000 21 C 3.540283 4.676894 4.975082 4.246214 2.979535 22 C 4.472515 5.647128 6.065052 5.450778 4.267643 23 C 6.403404 7.596259 8.191953 7.743212 6.631920 24 C 6.511675 7.600218 7.965136 7.351602 6.274698 25 C 7.810189 8.809472 9.052782 8.381067 7.380194 26 C 8.931430 9.966626 10.302674 9.698568 8.690210 27 C 10.150754 11.123014 11.367347 10.721447 9.768394 28 C 10.383515 11.254561 11.328118 10.592440 9.718836 29 C 9.442353 10.249449 10.208965 9.404525 8.571333 30 C 8.121415 8.986166 9.014833 8.226816 7.325889 31 C 11.740306 12.563171 12.574767 11.821123 10.999245 32 H 4.678324 4.772903 4.967206 4.919611 4.755434 33 H 4.032481 5.125722 6.056068 5.984770 5.062838 34 H 1.079096 2.123119 3.389660 3.841939 3.391140 35 H 3.388472 2.139663 1.084475 2.167184 3.380482 36 H 3.944465 4.864095 4.852836 3.892008 2.678704 37 H 7.254592 8.451248 9.125423 8.748467 7.655301 38 H 8.976582 10.079984 10.554093 10.035298 8.985701 39 H 11.031917 12.028091 12.332263 11.727492 10.763972 40 H 9.854904 10.564173 10.383254 9.517933 8.774091 41 H 7.452751 8.249731 8.165741 7.306500 6.442572 42 H 4.060855 5.011516 5.103507 4.177007 2.931616 43 H 4.391998 5.617645 6.104360 5.447404 4.159511 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.793676 2.425480 0.000000 24 C 3.527814 2.222168 1.392761 0.000000 25 C 4.798738 3.597924 2.544072 1.468297 0.000000 26 C 6.015365 4.722241 3.012503 2.501693 1.397113 27 C 7.208142 5.974688 4.393171 3.767571 2.414581 28 C 7.398642 6.315925 5.202705 4.255583 2.787500 29 C 6.453196 5.531302 4.952759 3.747542 2.414461 30 C 5.091324 4.150267 3.779556 2.472148 1.397651 31 C 8.775982 7.727993 6.605744 5.683722 4.215656 32 H 6.483449 7.727979 9.833663 9.944410 11.271201 33 H 4.653913 5.333444 6.746687 7.322682 8.772102 34 H 3.866906 4.577175 6.213380 6.550924 7.915233 35 H 5.999134 7.045059 9.116182 8.855808 9.879527 36 H 1.080494 2.085922 4.455654 3.866042 4.915665 37 H 4.836455 3.484154 1.076955 2.223687 2.928874 38 H 6.197169 4.835812 2.706730 2.735115 2.157626 39 H 8.142064 6.862610 5.047643 4.641447 3.395056 40 H 6.930722 6.169790 5.894538 4.613053 3.395227 41 H 4.456363 3.755467 4.047437 2.657423 2.139827 42 H 2.695827 3.897817 6.110189 5.919083 7.109651 43 H 2.833114 3.577517 5.319604 5.504486 6.824551 26 27 28 29 30 26 C 0.000000 27 C 1.382023 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782839 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445752 1.428157 2.448194 3.710425 32 H 12.435300 13.668759 13.850020 12.820190 11.500756 33 H 9.647451 10.996108 11.533919 10.819181 9.446603 34 H 8.922456 10.197825 10.571053 9.742642 8.401140 35 H 11.125331 12.142360 12.048235 10.912445 9.774862 36 H 6.239736 7.306053 7.292047 6.200300 4.906173 37 H 2.878885 4.208803 5.252322 5.286704 4.298917 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080061 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306971 9.453806 9.565366 8.550016 7.267257 43 H 7.827293 9.079497 9.443519 8.635787 7.310803 31 32 33 34 35 31 C 0.000000 32 H 15.200564 0.000000 33 H 12.953385 4.152038 0.000000 34 H 11.955209 4.961023 3.559184 0.000000 35 H 13.250119 5.576007 7.023548 4.254333 0.000000 36 H 8.606517 6.628863 5.417389 4.505763 5.822918 37 H 6.583052 10.696704 7.377613 6.956289 10.033043 38 H 4.568981 12.464742 9.390130 8.838423 11.407056 39 H 2.663519 14.570526 11.726246 11.011512 13.108614 40 H 2.667010 13.134255 11.431850 10.255546 11.027434 41 H 4.587230 10.723911 8.990763 7.845855 8.912792 42 H 10.886459 4.573887 3.830072 4.516630 6.137471 43 H 10.818508 5.148605 2.784532 4.423683 7.181932 36 37 38 39 40 36 H 0.000000 37 H 5.529845 0.000000 38 H 6.592707 2.210454 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521226 6.307549 4.943575 4.288181 0.000000 41 H 4.095065 4.776087 4.284039 4.943075 2.476325 42 H 2.679644 7.083327 8.472472 10.382587 8.888150 43 H 3.386484 6.145489 7.774615 9.896418 9.167299 41 42 43 41 H 0.000000 42 H 6.529777 0.000000 43 H 6.794947 1.780393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367563 0.0584600 0.0557290 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5431311524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5078818996 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000028 -0.000015 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3174 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 0.000000722 -0.000000457 2 9 -0.000001351 0.000000790 0.000000122 3 9 0.000000099 -0.000000285 -0.000000332 4 8 -0.000000352 0.000000895 0.000000115 5 1 -0.000001369 0.000000151 -0.000000239 6 7 -0.000001421 -0.000000314 -0.000000708 7 7 -0.000000598 -0.000000441 0.000000195 8 7 0.000000161 0.000000131 -0.000000701 9 7 -0.000000098 0.000000396 0.000001389 10 7 0.000002037 0.000000161 0.000000347 11 6 -0.000000891 -0.000001382 -0.000000403 12 6 -0.000001256 -0.000000541 -0.000000169 13 6 0.000000360 0.000000007 -0.000000708 14 6 -0.000002183 -0.000001658 -0.000000065 15 6 -0.000000288 0.000001148 -0.000000772 16 6 -0.000000548 -0.000000041 0.000000594 17 6 -0.000000032 0.000001619 0.000000829 18 6 -0.000000399 0.000000559 -0.000000093 19 6 -0.000000059 0.000000075 0.000000454 20 6 0.000000906 0.000000076 0.000000612 21 6 0.000000545 0.000000231 0.000000787 22 6 0.000000494 -0.000001607 -0.000001415 23 6 -0.000000362 -0.000000573 0.000000395 24 6 0.000000404 0.000000541 -0.000000760 25 6 0.000000565 0.000000039 0.000000109 26 6 0.000000258 0.000000146 0.000000590 27 6 0.000000907 -0.000000149 -0.000000120 28 6 0.000001317 0.000000283 0.000000319 29 6 0.000001389 -0.000000155 0.000000320 30 6 0.000001017 0.000000256 0.000000297 31 6 0.000001345 0.000000165 0.000000476 32 1 -0.000000826 -0.000000456 -0.000000343 33 1 -0.000001154 -0.000000628 -0.000000814 34 1 -0.000000883 0.000000517 -0.000000230 35 1 0.000000122 0.000001185 0.000000432 36 1 0.000000290 -0.000000276 0.000000006 37 1 -0.000000444 0.000000036 -0.000000063 38 1 0.000000092 -0.000000046 -0.000000053 39 1 0.000000703 0.000000062 0.000000221 40 1 0.000001708 0.000000185 0.000000428 41 1 0.000001103 0.000000031 0.000000241 42 1 -0.000000055 -0.000000825 -0.000000300 43 1 -0.000000648 -0.000001030 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002183 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001135 RMS 0.000000223 Search for a local minimum. Step number 22 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -6.23D-11 DEPred=-6.44D-11 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.09D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00094 0.00372 0.00584 0.00737 0.01174 Eigenvalues --- 0.01219 0.01501 0.01608 0.01686 0.01838 Eigenvalues --- 0.01860 0.01903 0.02073 0.02080 0.02119 Eigenvalues --- 0.02121 0.02174 0.02182 0.02188 0.02223 Eigenvalues --- 0.02226 0.02249 0.02254 0.02259 0.02288 Eigenvalues --- 0.02320 0.02352 0.02422 0.02514 0.02546 Eigenvalues --- 0.02622 0.03222 0.04083 0.05184 0.05386 Eigenvalues --- 0.05605 0.06223 0.06381 0.07072 0.07523 Eigenvalues --- 0.08089 0.08145 0.09388 0.12763 0.13163 Eigenvalues --- 0.15603 0.15774 0.15849 0.15966 0.15986 Eigenvalues --- 0.16001 0.16007 0.16017 0.16032 0.16102 Eigenvalues --- 0.16320 0.16680 0.19337 0.21929 0.22086 Eigenvalues --- 0.22957 0.23195 0.23435 0.23641 0.23732 Eigenvalues --- 0.23911 0.24387 0.24808 0.24903 0.24999 Eigenvalues --- 0.25098 0.25172 0.25835 0.25904 0.26201 Eigenvalues --- 0.27595 0.30039 0.31807 0.34364 0.34829 Eigenvalues --- 0.35001 0.35445 0.35520 0.35757 0.35834 Eigenvalues --- 0.35875 0.35899 0.35962 0.36026 0.36222 Eigenvalues --- 0.36385 0.36566 0.37379 0.38869 0.39445 Eigenvalues --- 0.40379 0.41295 0.41537 0.42383 0.42973 Eigenvalues --- 0.43974 0.44674 0.45086 0.46120 0.46613 Eigenvalues --- 0.47004 0.47252 0.47397 0.47759 0.49448 Eigenvalues --- 0.49959 0.51190 0.52287 0.52657 0.53524 Eigenvalues --- 0.53898 0.54523 0.54917 0.56767 0.57771 Eigenvalues --- 0.62217 0.68020 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.05872453D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.36217480D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57787 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48621 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62755 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04055 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87748 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95930 -0.00000 0.00000 -0.00000 -0.00000 1.95930 A24 1.91504 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97125 -0.00000 0.00000 -0.00001 -0.00001 1.97125 A26 1.84490 0.00000 0.00000 0.00001 0.00001 1.84491 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08637 -0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 0.00000 0.00000 0.00000 0.00000 3.12999 D5 -2.86443 -0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79350 -0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27064 0.00000 0.00000 0.00001 0.00001 1.27065 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02673 0.00000 0.00000 0.00001 0.00001 -3.02672 D14 0.00635 -0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01827 -0.00000 0.00000 -0.00000 -0.00000 0.01827 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01585 -0.00000 0.00000 -0.00001 -0.00001 3.01584 D19 -0.12723 -0.00000 0.00000 -0.00001 -0.00001 -0.12725 D20 1.74025 -0.00000 0.00000 -0.00001 -0.00001 1.74024 D21 -0.36628 -0.00000 0.00000 -0.00001 -0.00001 -0.36629 D22 -2.45894 -0.00000 0.00000 -0.00001 -0.00001 -2.45896 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93214 -0.00000 0.00000 -0.00001 -0.00001 -2.93214 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19900 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85433 -0.00000 0.00000 -0.00000 -0.00000 -0.85433 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98282 0.00000 0.00000 0.00001 0.00001 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00000 -0.00000 1.24703 D39 -0.07125 -0.00000 0.00000 -0.00001 -0.00001 -0.07126 D40 -3.11460 -0.00000 0.00000 -0.00001 -0.00001 -3.11460 D41 1.94957 0.00000 0.00000 -0.00001 -0.00001 1.94956 D42 -1.09377 0.00000 0.00000 -0.00001 -0.00001 -1.09378 D43 -2.20304 -0.00000 0.00000 -0.00001 -0.00001 -2.20305 D44 1.03681 -0.00000 0.00000 -0.00001 -0.00001 1.03679 D45 0.08879 0.00000 0.00000 0.00001 0.00001 0.08880 D46 -3.02924 0.00000 0.00000 0.00001 0.00001 -3.02924 D47 -1.97924 -0.00000 0.00000 0.00002 0.00002 -1.97923 D48 1.18591 -0.00000 0.00000 0.00001 0.00001 1.18592 D49 2.20987 0.00000 0.00000 0.00002 0.00002 2.20989 D50 -0.90817 0.00000 0.00000 0.00001 0.00001 -0.90816 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03372 -0.00000 0.00000 -0.00000 -0.00000 3.03372 D55 0.05185 -0.00000 0.00000 0.00000 0.00000 0.05185 D56 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13473 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99256 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13569 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10281 D64 0.10909 -0.00000 0.00000 -0.00000 -0.00000 0.10908 D65 0.10738 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96391 -0.00000 0.00000 -0.00001 -0.00001 -2.96392 D67 -0.04637 0.00000 0.00000 0.00000 0.00000 -0.04637 D68 3.02142 0.00000 0.00000 0.00001 0.00001 3.02143 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09398 -0.00000 0.00000 -0.00001 -0.00001 0.09397 D72 -3.10404 -0.00000 0.00000 -0.00001 -0.00001 -3.10405 D73 -3.07079 -0.00000 0.00000 -0.00001 -0.00001 -3.07079 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D79 -3.05943 -0.00000 0.00000 0.00001 0.00001 -3.05943 D80 0.08193 -0.00000 0.00000 0.00001 0.00001 0.08194 D81 0.09469 -0.00000 0.00000 0.00001 0.00001 0.09470 D82 -3.04713 -0.00000 0.00000 0.00001 0.00001 -3.04713 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01057 -0.00000 0.00000 0.00000 0.00000 0.01057 D85 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13309 0.00000 0.00000 -0.00000 -0.00000 3.13309 D94 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.786829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329642 7.763645 2 9 0 -0.202245 7.355389 1.467833 3 9 0 3.056474 10.102773 4.835379 4 8 0 2.796171 5.892585 5.092498 5 1 0 1.848825 5.714511 5.058425 6 7 0 4.823074 6.250507 1.485210 7 7 0 4.793606 8.246657 2.542657 8 7 0 4.713251 7.233129 3.432922 9 7 0 1.924724 7.702225 8.771190 10 7 0 -0.168792 9.200851 15.905122 11 6 0 4.861762 7.604477 1.395117 12 6 0 4.718884 6.055203 2.782098 13 6 0 4.478878 7.502921 4.825527 14 6 0 2.993736 7.285374 5.184841 15 6 0 2.087103 8.056259 4.170729 16 6 0 1.292205 7.347466 3.270842 17 6 0 0.558498 8.047975 2.330459 18 6 0 0.530552 9.442702 2.312250 19 6 0 1.358814 10.109777 3.179716 20 6 0 2.142577 9.441789 4.068053 21 6 0 2.642693 7.810288 6.510543 22 6 0 2.259820 7.094258 7.630107 23 6 0 1.764484 5.490335 9.380829 24 6 0 1.654689 6.828316 9.751691 25 6 0 1.266114 7.316120 11.080959 26 6 0 1.071214 6.442383 12.153583 27 6 0 0.701920 6.923091 13.395568 28 6 0 0.522739 8.296415 13.582273 29 6 0 0.718180 9.178825 12.516131 30 6 0 1.087062 8.688143 11.278241 31 6 0 0.141092 8.796500 14.864417 32 1 0 4.948587 8.130796 0.459497 33 1 0 4.647483 5.110842 3.292980 34 1 0 1.282509 6.269000 3.235274 35 1 0 -0.184790 9.941812 1.667842 36 1 0 2.662117 8.883312 6.635871 37 1 0 1.583575 4.618167 9.986162 38 1 0 1.213295 5.378397 12.028478 39 1 0 0.553370 6.244544 14.222635 40 1 0 0.579204 10.239668 12.664812 41 1 0 1.240695 9.359621 10.446674 42 1 0 4.764495 8.531430 5.012088 43 1 0 5.076232 6.831531 5.439834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046796 0.000000 3 F 5.660423 5.432102 0.000000 4 O 2.787891 4.926307 4.226057 0.000000 5 H 2.758937 4.448789 4.556864 0.964539 0.000000 6 N 6.854934 5.145376 5.402265 4.153188 4.679884 7 N 6.506852 5.187305 3.423356 4.004134 4.627373 8 N 5.342691 5.295151 3.598147 2.868179 3.626762 9 N 2.595683 7.614678 4.747009 4.191299 4.212053 10 N 9.328704 14.554799 11.565251 11.689674 11.570488 11 C 7.256620 5.070651 4.619086 4.568136 5.105838 12 C 5.615708 5.256927 4.833466 3.010186 3.678991 13 C 4.290987 5.762707 2.963540 2.344346 3.189017 14 C 3.325391 4.902586 2.839683 1.409760 1.947925 15 C 4.512642 3.610815 2.360013 2.456404 2.515663 16 C 5.013641 2.341855 3.626588 2.774352 2.484315 17 C 6.301046 1.342583 4.091051 4.157132 3.814681 18 C 7.037295 2.367891 3.630724 5.046399 4.814429 19 C 6.679917 3.599181 2.371354 4.848654 4.805000 20 C 5.529451 4.075831 1.364147 3.751470 3.867781 21 C 2.809641 5.807713 2.869300 2.389977 2.670422 22 C 1.769911 6.641052 4.182861 2.858522 2.947230 23 C 1.690541 8.364326 6.603404 4.428991 4.329035 24 C 2.555284 8.505782 6.071013 4.887397 4.827525 25 C 3.984970 9.724702 7.069519 6.342648 6.259043 26 C 4.674700 10.800024 8.419966 7.289490 7.174659 27 C 6.049218 11.969764 9.430331 8.624894 8.502000 28 C 6.750803 12.172542 9.283905 9.111705 9.004483 29 C 6.299866 11.235523 8.081785 8.380199 8.300434 30 C 4.993848 9.984121 6.884057 6.999973 6.936057 31 C 8.173379 13.478247 10.525560 10.534352 10.419812 32 H 8.281732 5.305570 5.159179 5.577382 6.049554 33 H 5.087076 5.647037 5.461656 2.697545 3.363585 34 H 4.720860 2.551193 4.517201 2.425313 1.987977 35 H 8.016405 2.594204 4.534863 6.083637 5.788067 36 H 3.753274 6.103092 2.210062 3.368148 3.631953 37 H 2.421529 9.123786 7.666870 5.200238 5.055188 38 H 4.384646 10.836950 8.801006 7.132861 7.007033 39 H 6.735511 12.825362 10.453327 9.408157 9.270484 40 H 7.131292 11.588877 8.213137 9.008441 8.941258 41 H 4.941492 9.312283 5.944406 6.565595 6.533749 42 H 4.923977 6.213962 2.327592 3.293064 4.054419 43 H 3.969394 6.626730 3.891763 2.490169 3.436475 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974548 6.879063 6.040947 0.000000 10 N 15.542109 14.286055 13.537432 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939912 15.440050 12 C 1.315643 2.205761 1.345776 6.810964 14.352639 13 C 3.583955 2.421506 1.437730 4.704432 12.134300 14 C 4.254962 3.338373 2.455338 3.765428 11.339977 15 C 4.237723 3.164179 2.849309 4.616919 12.003963 16 C 4.105951 3.687629 3.426792 5.547951 12.852805 17 C 4.704460 4.245072 4.375085 6.593112 13.642930 18 C 5.412934 4.433649 4.861388 6.833072 13.612999 19 C 5.455861 3.959149 4.426225 6.114012 12.848957 20 C 4.903104 3.283767 3.448179 5.019267 12.063030 21 C 5.695696 4.534420 3.753942 2.374380 9.904354 22 C 6.711330 5.799158 4.863638 1.335659 8.877600 23 C 8.501390 7.970789 6.863684 2.299955 7.750606 24 C 8.871710 7.989660 7.031751 1.340902 6.842421 25 C 10.289115 9.285025 8.389405 2.432669 5.374358 26 C 11.310502 10.463340 9.483651 3.708943 4.818798 27 C 12.621129 11.673876 10.744358 4.846356 3.499171 28 C 13.000675 11.837056 11.031786 5.046300 2.586861 29 C 12.128743 10.814259 10.111924 4.202461 3.503208 30 C 10.761195 9.499674 8.764437 2.821174 4.821625 31 C 14.401605 13.182336 12.410796 6.442531 1.158704 32 H 2.145537 2.092128 3.114875 8.855036 16.306439 33 H 2.144225 3.227642 2.127912 6.643754 14.106411 34 H 3.949515 4.088844 3.569118 5.754384 13.085377 35 H 6.223969 5.331348 5.868840 7.741017 14.256557 36 H 6.175007 4.658645 4.145979 2.549177 9.697108 37 H 9.242569 8.881216 7.718670 3.332259 7.688034 38 H 11.178175 10.536904 9.464318 4.064017 5.616911 39 H 13.434002 12.586101 11.606025 5.807211 3.477360 40 H 12.605845 11.144114 10.552602 4.838319 3.483999 41 H 10.139422 8.737010 8.110077 2.453998 5.639727 42 H 4.200585 2.485967 2.044989 4.783590 11.976796 43 H 4.005089 3.236680 2.078638 4.667766 11.943459 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453206 2.515769 0.000000 14 C 4.237140 3.203534 1.543399 0.000000 15 C 3.950552 3.585916 2.540774 1.563544 0.000000 16 C 4.040561 3.694718 3.549099 2.561729 1.394291 17 C 4.426018 4.635076 4.678871 3.828764 2.392341 18 C 4.793703 5.407220 5.066419 4.355814 2.792673 19 C 4.661756 5.280885 4.386251 3.830242 2.393627 20 C 4.232525 4.445222 3.129102 2.573288 1.390437 21 C 5.579804 4.614347 2.511041 1.468418 2.417418 22 C 6.775361 5.534422 3.599568 2.560172 3.594797 23 C 8.822376 7.251952 5.671791 4.726472 5.816630 24 C 8.984435 7.652596 5.718236 4.781011 5.730791 25 C 10.335733 9.076488 7.034712 6.144089 6.998079 26 C 11.465745 10.063803 8.150909 7.278055 8.207470 27 C 12.719253 11.381344 9.383348 8.532274 9.396832 28 C 12.955025 11.801460 9.641642 8.811634 9.543692 29 C 11.971833 10.977889 8.723353 7.906397 8.531109 30 C 10.634794 9.607651 7.385573 6.537025 7.205282 31 C 14.322280 13.208078 11.012223 10.203689 10.894488 32 H 1.077003 3.123351 4.435885 5.183151 4.686885 33 H 3.141021 1.076066 2.845904 3.323042 4.000184 34 H 4.240369 3.472715 3.777333 2.786059 2.171806 35 H 5.568231 6.355573 6.137505 5.434056 3.870562 36 H 5.825750 5.203850 2.912636 2.183773 2.663002 37 H 9.668020 7.987101 6.583064 5.670558 6.774457 38 H 11.460153 9.911749 8.189025 7.324063 8.347377 39 H 13.599885 12.176751 10.261518 9.419152 10.328381 40 H 12.340606 11.502814 9.173419 8.396891 8.898903 41 H 9.905723 9.042273 6.747626 5.921363 6.465496 42 H 3.735128 3.332662 1.083611 2.172116 2.846419 43 H 4.123492 2.791764 1.088563 2.146575 3.470660 16 17 18 19 20 16 C 0.000000 17 C 1.383241 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369129 1.372408 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540295 4.676908 4.975096 4.246223 2.979542 22 C 4.472537 5.647153 6.065077 5.450794 4.267654 23 C 6.403431 7.596291 8.191983 7.743231 6.631932 24 C 6.511707 7.600256 7.965173 7.351626 6.274713 25 C 7.810224 8.809516 9.052826 8.381096 7.380211 26 C 8.931467 9.966672 10.302721 9.698597 8.690227 27 C 10.150794 11.123064 11.367398 10.721479 9.768412 28 C 10.383554 11.254613 11.328170 10.592474 9.718855 29 C 9.442391 10.249498 10.209016 9.404559 8.571352 30 C 8.121450 8.986211 9.014880 8.226847 7.325907 31 C 11.740347 12.563225 12.574822 11.821159 10.999264 32 H 4.678290 4.772865 4.967175 4.919597 4.755426 33 H 4.032477 5.125719 6.056069 5.984775 5.062845 34 H 1.079096 2.123119 3.389660 3.841937 3.391140 35 H 3.388473 2.139663 1.084475 2.167184 3.380484 36 H 3.944478 4.864110 4.852853 3.892021 2.678713 37 H 7.254619 8.451281 9.125454 8.748486 7.655314 38 H 8.976617 10.080028 10.554136 10.035324 8.985716 39 H 11.031958 12.028143 12.332315 11.727525 10.763990 40 H 9.854941 10.564222 10.383306 9.517968 8.774110 41 H 7.452784 8.249772 8.165785 7.306529 6.442589 42 H 4.060851 5.011514 5.103511 4.177013 2.931623 43 H 4.391990 5.617639 6.104360 5.447406 4.159515 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527813 2.222168 1.392762 0.000000 25 C 4.798737 3.597924 2.544072 1.468297 0.000000 26 C 6.015364 4.722241 3.012504 2.501693 1.397113 27 C 7.208140 5.974688 4.393172 3.767571 2.414581 28 C 7.398641 6.315925 5.202705 4.255582 2.787500 29 C 6.453195 5.531302 4.952759 3.747542 2.414460 30 C 5.091323 4.150267 3.779557 2.472148 1.397651 31 C 8.775981 7.727994 6.605745 5.683722 4.215656 32 H 6.483443 7.727970 9.833652 9.944400 11.271192 33 H 4.653913 5.333437 6.746674 7.322669 8.772088 34 H 3.866918 4.577198 6.213410 6.550957 7.915270 35 H 5.999151 7.045089 9.116220 8.855854 9.879582 36 H 1.080494 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076956 2.223688 2.928875 38 H 6.197167 4.835811 2.706730 2.735114 2.157626 39 H 8.142063 6.862610 5.047644 4.641447 3.395056 40 H 6.930721 6.169791 5.894539 4.613053 3.395227 41 H 4.456362 3.755468 4.047437 2.657423 2.139827 42 H 2.695822 3.897805 6.110174 5.919065 7.109630 43 H 2.833107 3.577498 5.319579 5.504459 6.824523 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435289 13.668748 13.850011 12.820184 11.500750 33 H 9.647434 10.996090 11.533904 10.819169 9.446591 34 H 8.922496 10.197867 10.571095 9.742681 8.401177 35 H 11.125390 12.142424 12.048302 10.912509 9.774920 36 H 6.239732 7.306049 7.292043 6.200296 4.906169 37 H 2.878886 4.208804 5.252322 5.286704 4.298918 38 H 1.080696 2.125210 3.377273 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142046 1.079810 42 H 8.306948 9.453783 9.565344 8.549997 7.267238 43 H 7.827261 9.079465 9.443489 8.635761 7.310779 31 32 33 34 35 31 C 0.000000 32 H 15.200556 0.000000 33 H 12.953370 4.152037 0.000000 34 H 11.955252 4.960983 3.559173 0.000000 35 H 13.250190 5.575970 7.023547 4.254334 0.000000 36 H 8.606514 6.628863 5.417392 4.505775 5.822938 37 H 6.583053 10.696692 7.377598 6.956319 10.033083 38 H 4.568982 12.464728 9.390110 8.838461 11.407110 39 H 2.663520 14.570513 11.726227 11.011555 13.108680 40 H 2.667009 13.134251 11.431841 10.255585 11.027499 41 H 4.587231 10.723907 8.990755 7.845889 8.912847 42 H 10.886437 4.573891 3.830071 4.516623 6.137473 43 H 10.818478 5.148606 2.784525 4.423670 7.181930 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592703 2.210455 0.000000 39 H 8.304752 4.653399 2.449497 0.000000 40 H 6.521223 6.307550 4.943576 4.288181 0.000000 41 H 4.095062 4.776088 4.284039 4.943076 2.476325 42 H 2.679643 7.083311 8.472448 10.382562 8.888134 43 H 3.386482 6.145464 7.774581 9.896384 9.167276 41 42 43 41 H 0.000000 42 H 6.529762 0.000000 43 H 6.794927 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367578 0.0584599 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429507338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077014656 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000011 0.000006 -0.000005 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2669 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000418 0.000000043 -0.000000502 2 9 -0.000001051 0.000001059 0.000000488 3 9 0.000000554 -0.000000165 0.000000164 4 8 -0.000001266 -0.000000013 0.000000268 5 1 -0.000000410 0.000000275 -0.000000143 6 7 -0.000001221 -0.000000441 -0.000000236 7 7 -0.000000657 -0.000000514 -0.000000285 8 7 -0.000000123 -0.000000032 -0.000000015 9 7 0.000000022 0.000000092 0.000000753 10 7 0.000001846 0.000000228 0.000000569 11 6 -0.000000861 -0.000000861 -0.000000682 12 6 -0.000001429 -0.000000874 -0.000000847 13 6 -0.000000007 -0.000000327 -0.000000694 14 6 -0.000000889 -0.000000848 -0.000000269 15 6 -0.000000461 0.000001045 -0.000000494 16 6 -0.000000636 0.000000067 0.000000490 17 6 -0.000000471 0.000000865 0.000000136 18 6 -0.000000357 0.000000916 0.000000114 19 6 0.000000218 0.000000347 0.000000440 20 6 0.000000218 -0.000000110 0.000000081 21 6 0.000000212 0.000000183 0.000000675 22 6 0.000000185 -0.000000601 -0.000001014 23 6 -0.000000493 -0.000000269 0.000000594 24 6 0.000000521 0.000000201 -0.000000717 25 6 0.000000513 -0.000000190 0.000000249 26 6 0.000000347 -0.000000022 0.000000467 27 6 0.000000857 -0.000000390 0.000000015 28 6 0.000001110 0.000000441 0.000000654 29 6 0.000001442 0.000000054 0.000000082 30 6 0.000000964 0.000000491 0.000000406 31 6 0.000001732 -0.000000021 0.000000023 32 1 -0.000000821 -0.000000470 -0.000000224 33 1 -0.000001200 -0.000000434 -0.000000704 34 1 -0.000000883 0.000000660 -0.000000183 35 1 0.000000139 0.000001049 0.000000516 36 1 0.000000379 -0.000000274 -0.000000123 37 1 -0.000000452 0.000000181 -0.000000187 38 1 0.000000042 0.000000145 0.000000040 39 1 0.000000710 0.000000118 0.000000096 40 1 0.000001733 0.000000087 0.000000392 41 1 0.000001095 -0.000000028 0.000000335 42 1 -0.000000077 -0.000000868 -0.000000300 43 1 -0.000000660 -0.000000797 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000136 Search for a local minimum. Step number 23 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -4.91D-11 DEPred=-3.79D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.89D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00093 0.00367 0.00583 0.00696 0.01148 Eigenvalues --- 0.01199 0.01519 0.01603 0.01646 0.01838 Eigenvalues --- 0.01859 0.01908 0.02033 0.02076 0.02119 Eigenvalues --- 0.02121 0.02171 0.02182 0.02188 0.02223 Eigenvalues --- 0.02226 0.02251 0.02254 0.02258 0.02296 Eigenvalues --- 0.02325 0.02351 0.02425 0.02510 0.02552 Eigenvalues --- 0.02609 0.03355 0.04021 0.05212 0.05387 Eigenvalues --- 0.05605 0.06102 0.06402 0.07001 0.07422 Eigenvalues --- 0.08110 0.08176 0.09371 0.12767 0.13158 Eigenvalues --- 0.15380 0.15766 0.15853 0.15965 0.15991 Eigenvalues --- 0.15999 0.16008 0.16018 0.16037 0.16105 Eigenvalues --- 0.16352 0.16512 0.19136 0.21737 0.22057 Eigenvalues --- 0.22956 0.23227 0.23270 0.23625 0.23830 Eigenvalues --- 0.23944 0.24319 0.24842 0.24887 0.25009 Eigenvalues --- 0.25076 0.25182 0.25875 0.26065 0.26629 Eigenvalues --- 0.27680 0.30038 0.32205 0.34403 0.34768 Eigenvalues --- 0.34974 0.35454 0.35534 0.35776 0.35845 Eigenvalues --- 0.35873 0.35896 0.35958 0.36028 0.36222 Eigenvalues --- 0.36394 0.36570 0.37862 0.38738 0.39396 Eigenvalues --- 0.40435 0.41278 0.41745 0.42411 0.42966 Eigenvalues --- 0.43987 0.44761 0.45093 0.46134 0.46654 Eigenvalues --- 0.47124 0.47258 0.47402 0.48149 0.49474 Eigenvalues --- 0.50345 0.51183 0.52269 0.52661 0.53796 Eigenvalues --- 0.53934 0.54581 0.55216 0.56838 0.59500 Eigenvalues --- 0.63090 0.67950 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.30729192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.27860525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48621 -0.00000 0.00000 0.00000 0.00000 2.48621 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91660 0.00000 0.00000 0.00000 0.00000 2.91660 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04055 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.95930 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97125 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84491 0.00000 0.00000 0.00000 0.00000 1.84491 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79350 -0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27065 0.00000 0.00000 0.00000 0.00000 1.27066 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01321 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02672 0.00000 0.00000 0.00000 0.00000 -3.02672 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01827 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01584 -0.00000 0.00000 -0.00000 -0.00000 3.01584 D19 -0.12725 -0.00000 0.00000 -0.00001 -0.00001 -0.12725 D20 1.74024 -0.00000 0.00000 -0.00001 -0.00001 1.74023 D21 -0.36629 -0.00000 0.00000 -0.00001 -0.00001 -0.36630 D22 -2.45896 -0.00000 0.00000 -0.00001 -0.00001 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21064 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93214 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85433 -0.00000 0.00000 -0.00000 -0.00000 -0.85433 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89337 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00000 -0.00000 1.24703 D39 -0.07126 -0.00000 0.00000 -0.00000 -0.00000 -0.07126 D40 -3.11460 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94956 0.00000 0.00000 -0.00000 -0.00000 1.94956 D42 -1.09378 0.00000 0.00000 -0.00000 -0.00000 -1.09378 D43 -2.20305 -0.00000 0.00000 -0.00001 -0.00001 -2.20305 D44 1.03679 -0.00000 0.00000 -0.00000 -0.00000 1.03679 D45 0.08880 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02924 -0.00000 0.00000 0.00000 0.00000 -3.02924 D47 -1.97923 -0.00000 0.00000 0.00001 0.00001 -1.97922 D48 1.18592 -0.00000 0.00000 0.00001 0.00001 1.18592 D49 2.20989 0.00000 0.00000 0.00001 0.00001 2.20990 D50 -0.90816 0.00000 0.00000 0.00001 0.00001 -0.90815 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02997 D54 3.03372 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05185 -0.00000 0.00000 -0.00000 -0.00000 0.05185 D56 3.13473 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99256 -0.00000 0.00000 0.00000 0.00000 -2.99256 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10281 D64 0.10908 -0.00000 0.00000 -0.00000 -0.00000 0.10908 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96392 -0.00000 0.00000 -0.00000 -0.00000 -2.96392 D67 -0.04637 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02143 0.00000 0.00000 0.00000 0.00000 3.02143 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10405 D73 -3.07079 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01438 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12376 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05943 -0.00000 0.00000 -0.00006 -0.00006 -3.05948 D80 0.08194 -0.00000 0.00000 -0.00005 -0.00005 0.08188 D81 0.09470 -0.00000 0.00000 -0.00006 -0.00006 0.09464 D82 -3.04713 -0.00000 0.00000 -0.00006 -0.00006 -3.04718 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13309 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.849412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329644 7.763649 2 9 0 -0.202230 7.355363 1.467810 3 9 0 3.056445 10.102775 4.835376 4 8 0 2.796172 5.892587 5.092505 5 1 0 1.848828 5.714506 5.058429 6 7 0 4.823085 6.250517 1.485220 7 7 0 4.793590 8.246670 2.542661 8 7 0 4.713249 7.233144 3.432929 9 7 0 1.924719 7.702226 8.771192 10 7 0 -0.168779 9.200851 15.905129 11 6 0 4.861755 7.604487 1.395123 12 6 0 4.718895 6.055216 2.782108 13 6 0 4.478868 7.502936 4.825533 14 6 0 2.993725 7.285378 5.184841 15 6 0 2.087093 8.056253 4.170722 16 6 0 1.292208 7.347453 3.270829 17 6 0 0.558502 8.047956 2.330441 18 6 0 0.530547 9.442682 2.312228 19 6 0 1.358798 10.109764 3.179699 20 6 0 2.142559 9.441783 4.068044 21 6 0 2.642679 7.810292 6.510542 22 6 0 2.259817 7.094260 7.630108 23 6 0 1.764498 5.490335 9.380833 24 6 0 1.654693 6.828315 9.751694 25 6 0 1.266118 7.316119 11.080963 26 6 0 1.071163 6.442376 12.153572 27 6 0 0.701870 6.923085 13.395558 28 6 0 0.522747 8.296414 13.582278 29 6 0 0.718242 9.178829 12.516150 30 6 0 1.087121 8.688147 11.278260 31 6 0 0.141102 8.796499 14.864423 32 1 0 4.948576 8.130805 0.459501 33 1 0 4.647506 5.110855 3.292992 34 1 0 1.282522 6.268987 3.235261 35 1 0 -0.184790 9.941787 1.667811 36 1 0 2.662091 8.883317 6.635867 37 1 0 1.583602 4.618166 9.986168 38 1 0 1.213194 5.378386 12.028456 39 1 0 0.553277 6.244533 14.222614 40 1 0 0.579310 10.239676 12.664843 41 1 0 1.240795 9.359629 10.446704 42 1 0 4.764475 8.531448 5.012093 43 1 0 5.076224 6.831552 5.439844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046811 0.000000 3 F 5.660419 5.432102 0.000000 4 O 2.787886 4.926311 4.226055 0.000000 5 H 2.758937 4.448797 4.556863 0.964539 0.000000 6 N 6.854929 5.145365 5.402264 4.153191 4.679887 7 N 6.506845 5.187287 3.423352 4.004134 4.627371 8 N 5.342685 5.295146 3.598144 2.868182 3.626765 9 N 2.595682 7.614697 4.747008 4.191296 4.212054 10 N 9.328706 14.554831 11.565249 11.689670 11.570490 11 C 7.256613 5.070631 4.619083 4.568137 5.105837 12 C 5.615702 5.256922 4.833464 3.010190 3.678995 13 C 4.290979 5.762705 2.963536 2.344348 3.189018 14 C 3.325388 4.902586 2.839680 1.409759 1.947925 15 C 4.512647 3.610815 2.360012 2.456406 2.515666 16 C 5.013652 2.341855 3.626587 2.774355 2.484322 17 C 6.301059 1.342583 4.091051 4.157136 3.814688 18 C 7.037307 2.367890 3.630724 5.046402 4.814435 19 C 6.679924 3.599180 2.371354 4.848655 4.805003 20 C 5.529454 4.075831 1.364147 3.751470 3.867782 21 C 2.809640 5.807721 2.869297 2.389976 2.670422 22 C 1.769910 6.641067 4.182859 2.858518 2.947231 23 C 1.690541 8.364346 6.603401 4.428986 4.329035 24 C 2.555284 8.505803 6.071012 4.887393 4.827526 25 C 3.984971 9.724726 7.069518 6.342645 6.259044 26 C 4.674701 10.800027 8.419968 7.289486 7.174651 27 C 6.049220 11.969772 9.430333 8.624890 8.501994 28 C 6.750804 12.172572 9.283904 9.111701 9.004485 29 C 6.299867 11.235573 8.081780 8.380197 8.300444 30 C 4.993849 9.984171 6.884052 6.999970 6.936069 31 C 8.173381 13.478278 10.525558 10.534348 10.419815 32 H 8.281725 5.305544 5.159176 5.577381 6.049551 33 H 5.087072 5.647039 5.461656 2.697552 3.363593 34 H 4.720873 2.551193 4.517200 2.425318 1.987987 35 H 8.016420 2.594204 4.534864 6.083641 5.788074 36 H 3.753274 6.103097 2.210059 3.368147 3.631952 37 H 2.421529 9.123808 7.666868 5.200232 5.055188 38 H 4.384647 10.836932 8.801013 7.132856 7.007017 39 H 6.735511 12.825356 10.453330 9.408153 9.270473 40 H 7.131294 11.588943 8.213129 9.008438 8.941274 41 H 4.941494 9.312354 5.944397 6.565594 6.533769 42 H 4.923968 6.213959 2.327588 3.293065 4.054419 43 H 3.969382 6.626727 3.891759 2.490169 3.436475 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974545 6.879058 6.040943 0.000000 10 N 15.542103 14.286046 13.537424 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939907 15.440043 12 C 1.315643 2.205761 1.345776 6.810961 14.352632 13 C 3.583955 2.421506 1.437730 4.704426 12.134290 14 C 4.254961 3.338369 2.455339 3.765428 11.339975 15 C 4.237719 3.164169 2.849306 4.616928 12.003973 16 C 4.105943 3.687614 3.426787 5.547966 12.852824 17 C 4.704450 4.245055 4.375079 6.593129 13.642957 18 C 5.412924 4.433630 4.861381 6.833090 13.613027 19 C 5.455854 3.959133 4.426219 6.114025 12.848976 20 C 4.903100 3.283756 3.448175 5.019274 12.063039 21 C 5.695695 4.534416 3.753940 2.374380 9.904353 22 C 6.711326 5.799152 4.863633 1.335659 8.877600 23 C 8.501385 7.970783 6.863678 2.299955 7.750608 24 C 8.871706 7.989653 7.031746 1.340902 6.842422 25 C 10.289111 9.285019 8.389400 2.432669 5.374358 26 C 11.310503 10.463343 9.483656 3.708945 4.818798 27 C 12.621130 11.673878 10.744360 4.846358 3.499171 28 C 13.000670 11.837049 11.031779 5.046300 2.586861 29 C 12.128733 10.814244 10.111908 4.202458 3.503208 30 C 10.761185 9.499658 8.764420 2.821171 4.821625 31 C 14.401600 13.182328 12.410788 6.442530 1.158704 32 H 2.145537 2.092128 3.114875 8.855032 16.306432 33 H 2.144225 3.227642 2.127913 6.643752 14.106405 34 H 3.949504 4.088829 3.569112 5.754400 13.085398 35 H 6.223956 5.331327 5.868831 7.741039 14.256594 36 H 6.175007 4.658642 4.145979 2.549177 9.697106 37 H 9.242562 8.881208 7.718662 3.332259 7.688039 38 H 11.178182 10.536916 9.464333 4.064021 5.616910 39 H 13.434006 12.586107 11.606034 5.807213 3.477361 40 H 12.605831 11.144092 10.552579 4.838315 3.483999 41 H 10.139407 8.736986 8.110050 2.453992 5.639727 42 H 4.200585 2.485969 2.044989 4.783581 11.976783 43 H 4.005089 3.236682 2.078638 4.667755 11.943443 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237137 3.203535 1.543400 0.000000 15 C 3.950544 3.585914 2.540773 1.563544 0.000000 16 C 4.040546 3.694713 3.549096 2.561730 1.394291 17 C 4.425999 4.635070 4.678867 3.828765 2.392341 18 C 4.793684 5.407214 5.066415 4.355814 2.792673 19 C 4.661742 5.280880 4.386247 3.830240 2.393627 20 C 4.232516 4.445219 3.129099 2.573287 1.390436 21 C 5.579801 4.614346 2.511039 1.468418 2.417423 22 C 6.775356 5.534418 3.599562 2.560171 3.594804 23 C 8.822370 7.251946 5.671784 4.726471 5.816636 24 C 8.984430 7.652591 5.718229 4.781010 5.730799 25 C 10.335727 9.076483 7.034705 6.144088 6.998087 26 C 11.465746 10.063806 8.150914 7.278057 8.207473 27 C 12.719253 11.381345 9.383351 8.532275 9.396835 28 C 12.955019 11.801453 9.641633 8.811633 9.543702 29 C 11.971821 10.977876 8.723332 7.906394 8.531125 30 C 10.634782 9.607638 7.385551 6.537022 7.205299 31 C 14.322273 13.208072 11.012213 10.203688 10.894498 32 H 1.077003 3.123351 4.435885 5.183148 4.686875 33 H 3.141021 1.076066 2.845904 3.323046 4.000187 34 H 4.240352 3.472709 3.777331 2.786060 2.171806 35 H 5.568209 6.355566 6.137500 5.434057 3.870563 36 H 5.825748 5.203850 2.912635 2.183774 2.663006 37 H 9.668012 7.987093 6.583056 5.670556 6.774464 38 H 11.460161 9.911760 8.189044 7.324068 8.347374 39 H 13.599889 12.176756 10.261529 9.419155 10.328381 40 H 12.340589 11.502796 9.173390 8.396886 8.898923 41 H 9.905705 9.042253 6.747591 5.921357 6.465520 42 H 3.735130 3.332662 1.083611 2.172116 2.846417 43 H 4.123493 2.791763 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540302 4.676914 4.975103 4.246227 2.979544 22 C 4.472548 5.647166 6.065090 5.450802 4.267659 23 C 6.403444 7.596307 8.192000 7.743241 6.631938 24 C 6.511721 7.600274 7.965192 7.351638 6.274720 25 C 7.810240 8.809537 9.052848 8.381111 7.380219 26 C 8.931470 9.966676 10.302726 9.698602 8.690230 27 C 10.150799 11.123071 11.367407 10.721486 9.768416 28 C 10.383573 11.254637 11.328196 10.592491 9.718864 29 C 9.442422 10.249540 10.209059 9.404588 8.571366 30 C 8.121482 8.986254 9.014923 8.226877 7.325922 31 C 11.740366 12.563250 12.574849 11.821177 10.999274 32 H 4.678272 4.772842 4.967152 4.919579 4.755415 33 H 4.032479 5.125721 6.056070 5.984775 5.062846 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388474 2.139664 1.084475 2.167184 3.380484 36 H 3.944482 4.864115 4.852858 3.892023 2.678715 37 H 7.254633 8.451299 9.125472 8.748498 7.655319 38 H 8.976608 10.080016 10.554127 10.035320 8.985715 39 H 11.031955 12.028140 12.332314 11.727525 10.763991 40 H 9.854982 10.564276 10.383362 9.518005 8.774128 41 H 7.452829 8.249832 8.165846 7.306571 6.442610 42 H 4.060848 5.011510 5.103506 4.177007 2.931618 43 H 4.391988 5.617636 6.104356 5.447402 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597924 2.544073 1.468298 0.000000 26 C 6.015367 4.722243 3.012504 2.501694 1.397113 27 C 7.208142 5.974689 4.393172 3.767571 2.414581 28 C 7.398640 6.315926 5.202707 4.255583 2.787500 29 C 6.453191 5.531301 4.952762 3.747542 2.414461 30 C 5.091318 4.150266 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605747 5.683722 4.215656 32 H 6.483439 7.727965 9.833646 9.944395 11.271187 33 H 4.653915 5.333435 6.746669 7.322666 8.772084 34 H 3.866926 4.577211 6.213425 6.550974 7.915288 35 H 5.999158 7.045105 9.116241 8.855878 9.879610 36 H 1.080494 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197174 4.835815 2.706728 2.735116 2.157626 39 H 8.142066 6.862612 5.047644 4.641448 3.395056 40 H 6.930715 6.169789 5.894542 4.613053 3.395227 41 H 4.456354 3.755465 4.047441 2.657423 2.139827 42 H 2.695818 3.897797 6.110165 5.919056 7.109621 43 H 2.833103 3.577488 5.319567 5.504447 6.824510 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435289 13.668747 13.850006 12.820174 11.500739 33 H 9.647438 10.996093 11.533899 10.819158 9.446580 34 H 8.922500 10.197874 10.571115 9.742714 8.401211 35 H 11.125398 12.142437 12.048336 10.912563 9.774973 36 H 6.239736 7.306052 7.292042 6.200290 4.906163 37 H 2.878885 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306955 9.453786 9.565332 8.549969 7.267210 43 H 7.827268 9.079468 9.443475 8.635730 7.310745 31 32 33 34 35 31 C 0.000000 32 H 15.200550 0.000000 33 H 12.953365 4.152037 0.000000 34 H 11.955273 4.960964 3.559175 0.000000 35 H 13.250225 5.575941 7.023547 4.254335 0.000000 36 H 8.606512 6.628860 5.417394 4.505780 5.822944 37 H 6.583058 10.696684 7.377591 6.956336 10.033106 38 H 4.568981 12.464734 9.390122 8.838453 11.407101 39 H 2.663520 14.570516 11.726234 11.011553 13.108680 40 H 2.667009 13.134237 11.431824 10.255627 11.027569 41 H 4.587230 10.723892 8.990737 7.845936 8.912921 42 H 10.886424 4.573893 3.830071 4.516621 6.137468 43 H 10.818463 5.148608 2.784523 4.423669 7.181926 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210447 0.000000 39 H 8.304757 4.653398 2.449496 0.000000 40 H 6.521213 6.307557 4.943575 4.288181 0.000000 41 H 4.095049 4.776094 4.284040 4.943076 2.476325 42 H 2.679641 7.083301 8.472470 10.382575 8.888094 43 H 3.386481 6.145450 7.774606 9.896398 9.167232 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.794876 1.780395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367586 0.0584598 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5431676683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5079183830 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000045 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000716 -0.000000146 -0.000000350 2 9 -0.000000936 0.000001105 0.000000470 3 9 0.000000517 0.000000122 0.000000241 4 8 -0.000001327 -0.000000016 -0.000000223 5 1 -0.000000423 0.000000270 -0.000000211 6 7 -0.000001678 -0.000000553 -0.000000212 7 7 -0.000000345 -0.000000487 -0.000000365 8 7 -0.000000628 -0.000000307 -0.000000085 9 7 0.000000129 -0.000000082 0.000000407 10 7 0.000001831 0.000000219 0.000000561 11 6 -0.000000700 -0.000000633 -0.000000556 12 6 -0.000000792 -0.000000826 -0.000000868 13 6 -0.000000201 -0.000000475 -0.000000671 14 6 -0.000000445 -0.000000444 -0.000000049 15 6 -0.000000496 0.000000578 -0.000000457 16 6 -0.000000569 0.000000252 0.000000486 17 6 -0.000000618 0.000000646 0.000000108 18 6 -0.000000257 0.000000892 0.000000191 19 6 0.000000359 0.000000570 0.000000504 20 6 0.000000003 -0.000000096 -0.000000057 21 6 0.000000024 0.000000103 0.000000524 22 6 0.000000229 -0.000000166 -0.000000578 23 6 -0.000000199 -0.000000091 0.000000506 24 6 0.000000212 0.000000087 -0.000000518 25 6 0.000000525 -0.000000147 0.000000214 26 6 0.000000409 -0.000000017 0.000000289 27 6 0.000000838 -0.000000229 0.000000124 28 6 0.000001118 0.000000340 0.000000575 29 6 0.000001403 0.000000085 0.000000121 30 6 0.000000980 0.000000343 0.000000371 31 6 0.000001756 0.000000002 0.000000081 32 1 -0.000000849 -0.000000461 -0.000000277 33 1 -0.000001256 -0.000000449 -0.000000597 34 1 -0.000000910 0.000000556 0.000000037 35 1 0.000000051 0.000001049 0.000000500 36 1 0.000000403 -0.000000277 -0.000000083 37 1 -0.000000445 0.000000130 -0.000000163 38 1 0.000000071 0.000000111 0.000000048 39 1 0.000000715 0.000000113 0.000000099 40 1 0.000001722 0.000000079 0.000000392 41 1 0.000001078 -0.000000008 0.000000311 42 1 0.000000002 -0.000000960 -0.000000348 43 1 -0.000000587 -0.000000782 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000114 Search for a local minimum. Step number 24 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -2.86D-11 DEPred=-1.85D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.17D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00112 0.00334 0.00583 0.00682 0.01117 Eigenvalues --- 0.01200 0.01510 0.01599 0.01625 0.01839 Eigenvalues --- 0.01867 0.01927 0.02016 0.02076 0.02119 Eigenvalues --- 0.02122 0.02181 0.02182 0.02189 0.02224 Eigenvalues --- 0.02226 0.02248 0.02254 0.02258 0.02273 Eigenvalues --- 0.02305 0.02350 0.02421 0.02508 0.02539 Eigenvalues --- 0.02603 0.03413 0.04100 0.05230 0.05399 Eigenvalues --- 0.05623 0.06098 0.06412 0.07006 0.07362 Eigenvalues --- 0.08102 0.08146 0.09329 0.12759 0.13169 Eigenvalues --- 0.15374 0.15759 0.15847 0.15966 0.15991 Eigenvalues --- 0.15999 0.16008 0.16017 0.16057 0.16106 Eigenvalues --- 0.16310 0.16420 0.19302 0.21624 0.22052 Eigenvalues --- 0.22936 0.23160 0.23248 0.23616 0.23828 Eigenvalues --- 0.23929 0.24283 0.24844 0.24872 0.25008 Eigenvalues --- 0.25069 0.25201 0.25875 0.25996 0.26445 Eigenvalues --- 0.27737 0.30115 0.31925 0.34457 0.34718 Eigenvalues --- 0.34952 0.35454 0.35536 0.35781 0.35848 Eigenvalues --- 0.35873 0.35900 0.35959 0.36029 0.36217 Eigenvalues --- 0.36399 0.36580 0.37642 0.38447 0.39387 Eigenvalues --- 0.40494 0.41268 0.41694 0.42367 0.42963 Eigenvalues --- 0.44029 0.44844 0.45122 0.46136 0.46670 Eigenvalues --- 0.47059 0.47269 0.47418 0.47845 0.49495 Eigenvalues --- 0.50098 0.51252 0.52265 0.52651 0.53841 Eigenvalues --- 0.54027 0.54561 0.55360 0.56867 0.59786 Eigenvalues --- 0.61555 0.67671 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.11577688D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12457041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53712 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48621 -0.00000 0.00000 -0.00000 -0.00000 2.48621 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91660 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84491 0.00000 0.00000 0.00001 0.00001 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79350 D7 1.27066 0.00000 0.00000 0.00001 0.00001 1.27066 D8 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01321 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02672 0.00000 0.00000 0.00001 0.00001 -3.02672 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01827 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01584 -0.00000 0.00000 -0.00001 -0.00001 3.01583 D19 -0.12725 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74023 0.00000 0.00000 -0.00000 -0.00000 1.74023 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21064 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85433 0.00000 0.00000 -0.00001 -0.00001 -0.85434 D36 -0.89337 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00001 -0.00001 1.24703 D39 -0.07126 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00001 -0.00001 -3.11461 D41 1.94956 -0.00000 0.00000 -0.00001 -0.00001 1.94955 D42 -1.09378 -0.00000 0.00000 -0.00001 -0.00001 -1.09379 D43 -2.20305 -0.00000 0.00000 -0.00001 -0.00001 -2.20306 D44 1.03679 -0.00000 0.00000 -0.00001 -0.00001 1.03678 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08881 D46 -3.02924 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00001 0.00001 -1.97921 D48 1.18592 0.00000 0.00000 0.00001 0.00001 1.18593 D49 2.20990 -0.00000 0.00000 0.00001 0.00001 2.20990 D50 -0.90815 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02997 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05185 -0.00000 0.00000 -0.00000 -0.00000 0.05185 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99256 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10281 D64 0.10908 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96392 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02143 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05948 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08188 0.00000 0.00000 0.00003 0.00003 0.08191 D81 0.09464 0.00000 0.00000 0.00003 0.00003 0.09466 D82 -3.04718 0.00000 0.00000 0.00002 0.00002 -3.04716 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.319825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329645 7.763647 2 9 0 -0.202207 7.355375 1.467780 3 9 0 3.056431 10.102784 4.835386 4 8 0 2.796152 5.892592 5.092499 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823082 6.250504 1.485231 7 7 0 4.793596 8.246659 2.542668 8 7 0 4.713248 7.233136 3.432938 9 7 0 1.924709 7.702226 8.771192 10 7 0 -0.168762 9.200846 15.905139 11 6 0 4.861760 7.604474 1.395132 12 6 0 4.718890 6.055207 2.782120 13 6 0 4.478859 7.502932 4.825540 14 6 0 2.993712 7.285382 5.184840 15 6 0 2.087091 8.056262 4.170715 16 6 0 1.292214 7.347463 3.270813 17 6 0 0.558518 8.047967 2.330419 18 6 0 0.530564 9.442693 2.312206 19 6 0 1.358804 10.109774 3.179689 20 6 0 2.142556 9.441792 4.068041 21 6 0 2.642665 7.810294 6.510542 22 6 0 2.259804 7.094260 7.630107 23 6 0 1.764492 5.490335 9.380834 24 6 0 1.654688 6.828315 9.751696 25 6 0 1.266119 7.316118 11.080966 26 6 0 1.071198 6.442377 12.153584 27 6 0 0.701910 6.923084 13.395571 28 6 0 0.522755 8.296410 13.582285 29 6 0 0.718216 9.178823 12.516149 30 6 0 1.087092 8.688143 11.278258 31 6 0 0.141116 8.796495 14.864431 32 1 0 4.948585 8.130789 0.459509 33 1 0 4.647496 5.110847 3.293006 34 1 0 1.282529 6.268997 3.235243 35 1 0 -0.184764 9.941800 1.667780 36 1 0 2.662079 8.883319 6.635870 37 1 0 1.583598 4.618166 9.986170 38 1 0 1.213255 5.378390 12.028472 39 1 0 0.553344 6.244534 14.222633 40 1 0 0.579261 10.239668 12.664837 41 1 0 1.240739 9.359623 10.446695 42 1 0 4.764471 8.531443 5.012101 43 1 0 5.076207 6.831545 5.439855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660420 5.432103 0.000000 4 O 2.787890 4.926305 4.226058 0.000000 5 H 2.758953 4.448789 4.556862 0.964539 0.000000 6 N 6.854919 5.145344 5.402282 4.153182 4.679873 7 N 6.506841 5.187275 3.423375 4.004129 4.627364 8 N 5.342679 5.295137 3.598164 2.868179 3.626760 9 N 2.595682 7.614717 4.747004 4.191297 4.212064 10 N 9.328705 14.554869 11.565241 11.689672 11.570503 11 C 7.256607 5.070610 4.619104 4.568128 5.105825 12 C 5.615693 5.256911 4.833483 3.010185 3.678988 13 C 4.290974 5.762699 2.963550 2.344347 3.189018 14 C 3.325390 4.902584 2.839684 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456404 2.515662 16 C 5.013663 2.341855 3.626588 2.774350 2.484316 17 C 6.301072 1.342584 4.091052 4.157131 3.814681 18 C 7.037320 2.367890 3.630725 5.046399 4.814428 19 C 6.679933 3.599180 2.371354 4.848653 4.804997 20 C 5.529460 4.075832 1.364147 3.751469 3.867778 21 C 2.809641 5.807728 2.869296 2.389976 2.670426 22 C 1.769910 6.641081 4.182857 2.858519 2.947240 23 C 1.690541 8.364371 6.603400 4.428990 4.329052 24 C 2.555284 8.505828 6.071007 4.887395 4.827539 25 C 3.984970 9.724756 7.069512 6.342647 6.259058 26 C 4.674701 10.800071 8.419961 7.289489 7.174671 27 C 6.049220 11.969816 9.430325 8.624893 8.502012 28 C 6.750804 12.172607 9.283897 9.111704 9.004498 29 C 6.299867 11.235595 8.081774 8.380198 8.300451 30 C 4.993848 9.984189 6.884047 6.999972 6.936075 31 C 8.173380 13.478315 10.525550 10.534350 10.419827 32 H 8.281719 5.305518 5.159196 5.577372 6.049538 33 H 5.087061 5.647032 5.461672 2.697549 3.363590 34 H 4.720885 2.551193 4.517201 2.425311 1.987981 35 H 8.016436 2.594204 4.534863 6.083637 5.788068 36 H 3.753274 6.103105 2.210057 3.368147 3.631954 37 H 2.421530 9.123836 7.666867 5.200237 5.055206 38 H 4.384647 10.836984 8.801005 7.132860 7.007042 39 H 6.735512 12.825409 10.453322 9.408156 9.270495 40 H 7.131293 11.588957 8.213124 9.008439 8.941277 41 H 4.941493 9.312358 5.944393 6.565594 6.533769 42 H 4.923965 6.213954 2.327604 3.293064 4.054419 43 H 3.969371 6.626721 3.891771 2.490169 3.436475 6 7 8 9 10 6 N 0.000000 7 N 2.259133 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974540 6.879058 6.040940 0.000000 10 N 15.542096 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939905 15.440041 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254958 3.338369 2.455340 3.765428 11.339976 15 C 4.237715 3.164168 2.849307 4.616937 12.003985 16 C 4.105928 3.687605 3.426781 5.547980 12.852846 17 C 4.704436 4.245046 4.375075 6.593147 13.642987 18 C 5.412917 4.433628 4.861381 6.833109 13.613059 19 C 5.455857 3.959140 4.426226 6.114037 12.848996 20 C 4.903106 3.283766 3.448184 5.019281 12.063048 21 C 5.695692 4.534418 3.753941 2.374380 9.904353 22 C 6.711319 5.799151 4.863630 1.335660 8.877600 23 C 8.501374 7.970778 6.863671 2.299955 7.750607 24 C 8.871697 7.989651 7.031740 1.340902 6.842422 25 C 10.289103 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463335 9.483643 3.708945 4.818798 27 C 12.621118 11.673870 10.744348 4.846357 3.499171 28 C 13.000663 11.837048 11.031773 5.046300 2.586861 29 C 12.128731 10.814249 10.111909 4.202459 3.503208 30 C 10.761183 9.499663 8.764422 2.821172 4.821625 31 C 14.401593 13.182327 12.410783 6.442530 1.158704 32 H 2.145537 2.092128 3.114874 8.855030 16.306432 33 H 2.144224 3.227642 2.127913 6.643744 14.106393 34 H 3.949480 4.088814 3.569100 5.754413 13.085421 35 H 6.223946 5.331323 5.868830 7.741062 14.256635 36 H 6.175008 4.658648 4.145982 2.549176 9.697104 37 H 9.242550 8.881203 7.718654 3.332259 7.688037 38 H 11.178164 10.536901 9.464314 4.064019 5.616911 39 H 13.433990 12.586096 11.606018 5.807212 3.477361 40 H 12.605833 11.144102 10.552584 4.838317 3.483999 41 H 10.139410 8.736997 8.110059 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976776 43 H 4.005088 3.236682 2.078637 4.667744 11.943427 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237135 3.203535 1.543401 0.000000 15 C 3.950540 3.585915 2.540773 1.563544 0.000000 16 C 4.040531 3.694706 3.549092 2.561728 1.394291 17 C 4.425985 4.635064 4.678864 3.828764 2.392341 18 C 4.793677 5.407214 5.066415 4.355814 2.792673 19 C 4.661746 5.280886 4.386251 3.830241 2.393626 20 C 4.232524 4.445228 3.129105 2.573288 1.390436 21 C 5.579800 4.614345 2.511038 1.468418 2.417428 22 C 6.775353 5.534412 3.599557 2.560171 3.594812 23 C 8.822363 7.251936 5.671776 4.726472 5.816648 24 C 8.984425 7.652582 5.718222 4.781011 5.730809 25 C 10.335724 9.076474 7.034697 6.144089 6.998099 26 C 11.465737 10.063791 8.150899 7.278056 8.207488 27 C 12.719245 11.381331 9.383337 8.532275 9.396850 28 C 12.955016 11.801445 9.641626 8.811633 9.543714 29 C 11.971824 10.977873 8.723332 7.906396 8.531133 30 C 10.634784 9.607636 7.385552 6.537023 7.205306 31 C 14.322271 13.208063 11.012206 10.203688 10.894510 32 H 1.077003 3.123351 4.435884 5.183145 4.686870 33 H 3.141021 1.076066 2.845904 3.323047 4.000190 34 H 4.240331 3.472694 3.777322 2.786057 2.171806 35 H 5.568199 6.355563 6.137500 5.434057 3.870563 36 H 5.825751 5.203852 2.912637 2.183774 2.663010 37 H 9.668005 7.987082 6.583048 5.670558 6.774476 38 H 11.460147 9.911740 8.189022 7.324066 8.347391 39 H 13.599878 12.176738 10.261510 9.419154 10.328397 40 H 12.340596 11.502797 9.173395 8.396888 8.898928 41 H 9.905712 9.042257 6.747600 5.921360 6.465523 42 H 3.735131 3.332662 1.083611 2.172117 2.846417 43 H 4.123493 2.791762 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540307 4.676921 4.975111 4.246233 2.979548 22 C 4.472559 5.647179 6.065103 5.450811 4.267665 23 C 6.403462 7.596329 8.192021 7.743255 6.631946 24 C 6.511739 7.600296 7.965214 7.351652 6.274727 25 C 7.810260 8.809562 9.052874 8.381127 7.380227 26 C 8.931497 9.966711 10.302761 9.698624 8.690241 27 C 10.150826 11.123108 11.367443 10.721509 9.768427 28 C 10.383594 11.254666 11.328226 10.592510 9.718873 29 C 9.442435 10.249558 10.209079 9.404600 8.571372 30 C 8.121494 8.986269 9.014940 8.226887 7.325927 31 C 11.740388 12.563280 12.574880 11.821196 10.999282 32 H 4.678255 4.772824 4.967141 4.919582 4.755421 33 H 4.032476 5.125719 6.056071 5.984781 5.062854 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944488 4.864123 4.852867 3.892031 2.678720 37 H 7.254652 8.451322 9.125495 8.748512 7.655328 38 H 8.976640 10.080058 10.554168 10.035345 8.985727 39 H 11.031987 12.028182 12.332356 11.727551 10.764004 40 H 9.854990 10.564288 10.383376 9.518014 8.774132 41 H 7.452833 8.249837 8.165853 7.306575 6.442612 42 H 4.060844 5.011507 5.103506 4.177012 2.931624 43 H 4.391984 5.617633 6.104356 5.447405 4.159516 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501694 1.397113 27 C 7.208141 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255583 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091320 4.150267 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483439 7.727962 9.833640 9.944391 11.271184 33 H 4.653913 5.333427 6.746656 7.322654 8.772073 34 H 3.866930 4.577221 6.213444 6.550991 7.915308 35 H 5.999168 7.045121 9.116268 8.855905 9.879643 36 H 1.080493 2.085920 4.455651 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695819 3.897795 6.110158 5.919050 7.109614 43 H 2.833099 3.577478 5.319550 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850005 12.820178 11.500743 33 H 9.647420 10.996075 11.533887 10.819151 9.446574 34 H 8.922528 10.197902 10.571137 9.742728 8.401222 35 H 11.125442 12.142484 12.048374 10.912589 9.774996 36 H 6.239733 7.306049 7.292040 6.200291 4.906164 37 H 2.878886 4.208805 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142046 1.079810 42 H 8.306939 9.453771 9.565325 8.549972 7.267214 43 H 7.827241 9.079442 9.443459 8.635724 7.310741 31 32 33 34 35 31 C 0.000000 32 H 15.200550 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955295 4.960940 3.559164 0.000000 35 H 13.250265 5.575926 7.023546 4.254335 0.000000 36 H 8.606511 6.628864 5.417395 4.505784 5.822955 37 H 6.583056 10.696678 7.377577 6.956356 10.033134 38 H 4.568981 12.464722 9.390099 8.838487 11.407151 39 H 2.663520 14.570507 11.726213 11.011587 13.108734 40 H 2.667009 13.134245 11.431822 10.255635 11.027589 41 H 4.587230 10.723900 8.990737 7.845938 8.912931 42 H 10.886418 4.573894 3.830071 4.516614 6.137468 43 H 10.818447 5.148608 2.784522 4.423660 7.181926 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304753 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943076 2.476325 42 H 2.679645 7.083294 8.472446 10.382555 8.888104 43 H 3.386479 6.145433 7.774570 9.896366 9.167234 41 42 43 41 H 0.000000 42 H 6.529730 0.000000 43 H 6.794883 1.780395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367593 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5426711835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5074218979 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000408 -0.000000246 -0.000000366 2 9 -0.000000869 0.000001157 0.000000508 3 9 0.000000657 -0.000000198 0.000000175 4 8 -0.000001324 -0.000000315 0.000000174 5 1 -0.000000431 0.000000242 -0.000000051 6 7 -0.000001175 -0.000000518 -0.000000241 7 7 -0.000000633 -0.000000628 -0.000000493 8 7 -0.000000382 -0.000000389 -0.000000005 9 7 0.000000267 0.000000001 0.000000217 10 7 0.000001819 0.000000208 0.000000542 11 6 -0.000000799 -0.000000458 -0.000000619 12 6 -0.000001369 -0.000000757 -0.000000858 13 6 -0.000000333 -0.000000534 -0.000000568 14 6 -0.000000241 -0.000000283 -0.000000175 15 6 -0.000000455 0.000000673 -0.000000171 16 6 -0.000000587 0.000000365 0.000000247 17 6 -0.000000691 0.000000605 0.000000033 18 6 -0.000000217 0.000000919 0.000000356 19 6 0.000000333 0.000000482 0.000000336 20 6 -0.000000003 -0.000000060 0.000000037 21 6 0.000000028 -0.000000067 0.000000140 22 6 -0.000000112 -0.000000053 -0.000000295 23 6 -0.000000439 -0.000000050 0.000000197 24 6 0.000000400 0.000000011 -0.000000280 25 6 0.000000514 -0.000000114 0.000000210 26 6 0.000000440 -0.000000059 0.000000209 27 6 0.000000788 -0.000000171 0.000000154 28 6 0.000001131 0.000000276 0.000000521 29 6 0.000001414 0.000000143 0.000000163 30 6 0.000000973 0.000000306 0.000000328 31 6 0.000001766 0.000000036 0.000000152 32 1 -0.000000822 -0.000000477 -0.000000306 33 1 -0.000001266 -0.000000438 -0.000000576 34 1 -0.000000950 0.000000620 -0.000000051 35 1 0.000000028 0.000001029 0.000000506 36 1 0.000000391 -0.000000166 -0.000000088 37 1 -0.000000472 0.000000079 -0.000000166 38 1 0.000000056 0.000000086 0.000000044 39 1 0.000000701 0.000000092 0.000000101 40 1 0.000001736 0.000000092 0.000000391 41 1 0.000001106 0.000000022 0.000000303 42 1 -0.000000030 -0.000000718 -0.000000314 43 1 -0.000000541 -0.000000742 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000103 Search for a local minimum. Step number 25 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 1.77D-11 DEPred=-1.32D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 6.21D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00365 0.00588 0.00676 0.01108 Eigenvalues --- 0.01202 0.01512 0.01588 0.01614 0.01838 Eigenvalues --- 0.01864 0.01901 0.01992 0.02073 0.02119 Eigenvalues --- 0.02122 0.02151 0.02182 0.02188 0.02188 Eigenvalues --- 0.02225 0.02227 0.02252 0.02254 0.02260 Eigenvalues --- 0.02300 0.02352 0.02425 0.02506 0.02536 Eigenvalues --- 0.02604 0.03414 0.04092 0.05239 0.05406 Eigenvalues --- 0.05624 0.06134 0.06421 0.07053 0.07353 Eigenvalues --- 0.08111 0.08158 0.09309 0.12756 0.13172 Eigenvalues --- 0.15398 0.15753 0.15855 0.15965 0.15987 Eigenvalues --- 0.15999 0.16008 0.16016 0.16067 0.16106 Eigenvalues --- 0.16280 0.16390 0.19280 0.21558 0.22049 Eigenvalues --- 0.22932 0.23101 0.23270 0.23614 0.23858 Eigenvalues --- 0.23940 0.24296 0.24866 0.24872 0.25023 Eigenvalues --- 0.25039 0.25231 0.25873 0.26058 0.26574 Eigenvalues --- 0.27740 0.30153 0.32152 0.34528 0.34669 Eigenvalues --- 0.34936 0.35458 0.35533 0.35787 0.35859 Eigenvalues --- 0.35874 0.35904 0.35959 0.36031 0.36209 Eigenvalues --- 0.36400 0.36594 0.37577 0.38124 0.39568 Eigenvalues --- 0.40554 0.41258 0.41653 0.42346 0.42961 Eigenvalues --- 0.44049 0.44838 0.45115 0.46138 0.46656 Eigenvalues --- 0.46991 0.47279 0.47428 0.47786 0.49507 Eigenvalues --- 0.49838 0.51283 0.52269 0.52650 0.53842 Eigenvalues --- 0.54126 0.54545 0.55477 0.56858 0.58648 Eigenvalues --- 0.60906 0.67674 1.28924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.23337332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.69130036D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48621 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79350 -0.00000 0.00000 0.00000 0.00000 -0.79350 D7 1.27066 0.00000 0.00000 0.00000 0.00000 1.27066 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00412 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01321 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02672 -0.00000 0.00000 -0.00000 -0.00000 -3.02672 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01827 0.00000 0.00000 0.00001 0.00001 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74023 -0.00000 0.00000 -0.00001 -0.00001 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89337 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 0.00000 0.00000 1.24703 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07554 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02997 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05185 0.00000 0.00000 -0.00000 -0.00000 0.05185 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01438 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.461872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230146 5.329646 7.763651 2 9 0 -0.202213 7.355344 1.467788 3 9 0 3.056417 10.102781 4.835378 4 8 0 2.796169 5.892591 5.092508 5 1 0 1.848827 5.714505 5.058425 6 7 0 4.823091 6.250520 1.485230 7 7 0 4.793578 8.246677 2.542664 8 7 0 4.713248 7.233153 3.432935 9 7 0 1.924712 7.702226 8.771193 10 7 0 -0.168766 9.200849 15.905136 11 6 0 4.861749 7.604490 1.395128 12 6 0 4.718903 6.055223 2.782119 13 6 0 4.478860 7.502948 4.825537 14 6 0 2.993716 7.285383 5.184842 15 6 0 2.087085 8.056252 4.170716 16 6 0 1.292212 7.347446 3.270818 17 6 0 0.558510 8.047943 2.330422 18 6 0 0.530548 9.442669 2.312206 19 6 0 1.358786 10.109757 3.179684 20 6 0 2.142543 9.441782 4.068038 21 6 0 2.642667 7.810297 6.510543 22 6 0 2.259812 7.094262 7.630108 23 6 0 1.764507 5.490335 9.380836 24 6 0 1.654694 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080966 26 6 0 1.071129 6.442371 12.153566 27 6 0 0.701839 6.923079 13.395553 28 6 0 0.522754 8.296412 13.582284 29 6 0 0.718285 9.178831 12.516165 30 6 0 1.087161 8.688149 11.278274 31 6 0 0.141113 8.796497 14.864430 32 1 0 4.948564 8.130805 0.459505 33 1 0 4.647525 5.110863 3.293006 34 1 0 1.282535 6.268980 3.235249 35 1 0 -0.184783 9.941769 1.667779 36 1 0 2.662071 8.883322 6.635866 37 1 0 1.583622 4.618165 9.986172 38 1 0 1.213127 5.378377 12.028442 39 1 0 0.553218 6.244524 14.222601 40 1 0 0.579383 10.239680 12.664866 41 1 0 1.240861 9.359633 10.446725 42 1 0 4.764460 8.531463 5.012097 43 1 0 5.076216 6.831570 5.439853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046823 0.000000 3 F 5.660416 5.432103 0.000000 4 O 2.787883 4.926311 4.226055 0.000000 5 H 2.758943 4.448796 4.556861 0.964539 0.000000 6 N 6.854921 5.145350 5.402272 4.153189 4.679881 7 N 6.506839 5.187269 3.423360 4.004132 4.627365 8 N 5.342680 5.295139 3.598152 2.868184 3.626764 9 N 2.595683 7.614714 4.747005 4.191294 4.212059 10 N 9.328707 14.554863 11.565242 11.689668 11.570498 11 C 7.256606 5.070608 4.619091 4.568133 5.105829 12 C 5.615695 5.256916 4.833472 3.010192 3.678994 13 C 4.290975 5.762700 2.963540 2.344349 3.189019 14 C 3.325387 4.902586 2.839680 1.409759 1.947925 15 C 4.512652 3.610814 2.360012 2.456406 2.515666 16 C 5.013660 2.341855 3.626588 2.774355 2.484322 17 C 6.301069 1.342583 4.091052 4.157136 3.814688 18 C 7.037318 2.367890 3.630725 5.046403 4.814435 19 C 6.679931 3.599180 2.371354 4.848655 4.805002 20 C 5.529457 4.075832 1.364147 3.751470 3.867781 21 C 2.809641 5.807727 2.869294 2.389975 2.670425 22 C 1.769910 6.641079 4.182855 2.858515 2.947235 23 C 1.690541 8.364364 6.603398 4.428983 4.329042 24 C 2.555285 8.505822 6.071008 4.887390 4.827531 25 C 3.984971 9.724749 7.069514 6.342642 6.259051 26 C 4.674702 10.800036 8.419967 7.289483 7.174652 27 C 6.049221 11.969785 9.430330 8.624887 8.501996 28 C 6.750806 12.172601 9.283898 9.111699 9.004492 29 C 6.299868 11.235616 8.081772 8.380195 8.300456 30 C 4.993850 9.984213 6.884044 6.999969 6.936081 31 C 8.173382 13.478309 10.525552 10.534346 10.419822 32 H 8.281717 5.305514 5.159184 5.577376 6.049541 33 H 5.087066 5.647041 5.461664 2.697558 3.363599 34 H 4.720883 2.551193 4.517200 2.425318 1.987988 35 H 8.016434 2.594204 4.534864 6.083642 5.788075 36 H 3.753274 6.103104 2.210055 3.368147 3.631954 37 H 2.421529 9.123828 7.666865 5.200229 5.055195 38 H 4.384649 10.836927 8.801015 7.132855 7.007013 39 H 6.735513 12.825360 10.453329 9.408150 9.270472 40 H 7.131295 11.588997 8.213118 9.008437 8.941289 41 H 4.941495 9.312409 5.944386 6.565593 6.533786 42 H 4.923964 6.213954 2.327591 3.293065 4.054419 43 H 3.969373 6.626723 3.891761 2.490169 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974542 6.879055 6.040940 0.000000 10 N 15.542097 14.286041 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810957 14.352625 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254960 3.338367 2.455340 3.765427 11.339974 15 C 4.237716 3.164162 2.849306 4.616935 12.003982 16 C 4.105932 3.687599 3.426782 5.547978 12.852843 17 C 4.704438 4.245038 4.375074 6.593145 13.642983 18 C 5.412914 4.433615 4.861376 6.833107 13.613055 19 C 5.455850 3.959124 4.426218 6.114037 12.848994 20 C 4.903100 3.283753 3.448177 5.019280 12.063047 21 C 5.695693 4.534414 3.753940 2.374380 9.904351 22 C 6.711321 5.799149 4.863630 1.335660 8.877600 23 C 8.501377 7.970777 6.863673 2.299955 7.750609 24 C 8.871700 7.989649 7.031741 1.340902 6.842422 25 C 10.289106 9.285016 8.389395 2.432669 5.374358 26 C 11.310501 10.463345 9.483658 3.708947 4.818798 27 C 12.621127 11.673879 10.744361 4.846359 3.499171 28 C 13.000665 11.837045 11.031774 5.046299 2.586861 29 C 12.128725 10.814234 10.111897 4.202457 3.503208 30 C 10.761177 9.499649 8.764409 2.821169 4.821624 31 C 14.401594 13.182323 12.410782 6.442529 1.158704 32 H 2.145537 2.092128 3.114874 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643749 14.106398 34 H 3.949487 4.088812 3.569104 5.754412 13.085418 35 H 6.223942 5.331308 5.868824 7.741061 14.256632 36 H 6.175007 4.658643 4.145980 2.549177 9.697104 37 H 9.242552 8.881201 7.718655 3.332259 7.688042 38 H 11.178184 10.536924 9.464342 4.064025 5.616910 39 H 13.434004 12.586112 11.606038 5.807214 3.477361 40 H 12.605821 11.144078 10.552563 4.838313 3.483999 41 H 10.139396 8.736971 8.110033 2.453988 5.639726 42 H 4.200586 2.485971 2.044989 4.783577 11.976774 43 H 4.005089 3.236684 2.078638 4.667745 11.943428 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237135 3.203536 1.543401 0.000000 15 C 3.950537 3.585915 2.540772 1.563544 0.000000 16 C 4.040530 3.694710 3.549093 2.561729 1.394291 17 C 4.425980 4.635066 4.678863 3.828764 2.392340 18 C 4.793667 5.407211 5.066411 4.355814 2.792673 19 C 4.661733 5.280880 4.386245 3.830240 2.393626 20 C 4.232514 4.445222 3.129099 2.573286 1.390436 21 C 5.579799 4.614346 2.511038 1.468418 2.417427 22 C 6.775352 5.534414 3.599558 2.560170 3.594810 23 C 8.822363 7.251939 5.671778 4.726470 5.816643 24 C 8.984425 7.652585 5.718224 4.781010 5.730806 25 C 10.335723 9.076477 7.034699 6.144088 6.998096 26 C 11.465746 10.063805 8.150918 7.278058 8.207477 27 C 12.719252 11.381343 9.383352 8.532276 9.396840 28 C 12.955015 11.801447 9.641627 8.811632 9.543711 29 C 11.971813 10.977866 8.723317 7.906392 8.531138 30 C 10.634774 9.607628 7.385536 6.537020 7.205313 31 C 14.322268 13.208065 11.012205 10.203687 10.894507 32 H 1.077003 3.123351 4.435884 5.183144 4.686865 33 H 3.141021 1.076066 2.845904 3.323050 4.000193 34 H 4.240332 3.472700 3.777326 2.786059 2.171806 35 H 5.568187 6.355559 6.137496 5.434057 3.870563 36 H 5.825748 5.203852 2.912635 2.183774 2.663010 37 H 9.668004 7.987084 6.583049 5.670555 6.774471 38 H 11.460165 9.911765 8.189056 7.324072 8.347375 39 H 13.599890 12.176757 10.261535 9.419156 10.328383 40 H 12.340579 11.502782 9.173368 8.396882 8.898938 41 H 9.905694 9.042239 6.747567 5.921354 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846416 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540307 4.676921 4.975110 4.246232 2.979547 22 C 4.472557 5.647177 6.065102 5.450810 4.267663 23 C 6.403456 7.596323 8.192016 7.743252 6.631943 24 C 6.511734 7.600291 7.965210 7.351651 6.274726 25 C 7.810255 8.809557 9.052870 8.381126 7.380226 26 C 8.931476 9.966684 10.302737 9.698609 8.690234 27 C 10.150807 11.123083 11.367421 10.721495 9.768420 28 C 10.383590 11.254661 11.328223 10.592509 9.718872 29 C 9.442447 10.249575 10.209096 9.404613 8.571377 30 C 8.121508 8.986289 9.014960 8.226901 7.325934 31 C 11.740384 12.563275 12.574877 11.821195 10.999281 32 H 4.678252 4.772816 4.967128 4.919566 4.755410 33 H 4.032483 5.125724 6.056072 5.984779 5.062852 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944488 4.864121 4.852866 3.892029 2.678718 37 H 7.254646 8.451316 9.125490 8.748509 7.655324 38 H 8.976606 10.080014 10.554128 10.035321 8.985716 39 H 11.031958 12.028144 12.332322 11.727530 10.763994 40 H 9.855013 10.564320 10.383409 9.518036 8.774142 41 H 7.452864 8.249879 8.165895 7.306605 6.442626 42 H 4.060844 5.011505 5.103501 4.177004 2.931617 43 H 4.391985 5.617633 6.104353 5.447400 4.159511 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315926 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483436 7.727960 9.833639 9.944390 11.271183 33 H 4.653916 5.333432 6.746663 7.322660 8.772079 34 H 3.866932 4.577221 6.213439 6.550988 7.915304 35 H 5.999167 7.045120 9.116263 8.855902 9.879639 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142069 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755462 4.047443 2.657423 2.139827 42 H 2.695817 3.897793 6.110160 5.919051 7.109615 43 H 2.833098 3.577479 5.319556 5.504436 6.824498 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435288 13.668746 13.850002 12.820167 11.500732 33 H 9.647437 10.996090 11.533893 10.819147 9.446569 34 H 8.922507 10.197883 10.571134 9.742741 8.401238 35 H 11.125414 12.142458 12.048371 10.912612 9.775021 36 H 6.239740 7.306054 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453789 9.565324 8.549951 7.267191 43 H 7.827269 9.079466 9.443461 8.635704 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953358 4.152036 0.000000 34 H 11.955292 4.960940 3.559175 0.000000 35 H 13.250262 5.575910 7.023548 4.254335 0.000000 36 H 8.606510 6.628859 5.417397 4.505785 5.822953 37 H 6.583060 10.696676 7.377583 6.956350 10.033130 38 H 4.568981 12.464736 9.390127 8.838451 11.407104 39 H 2.663520 14.570516 11.726234 11.011557 13.108693 40 H 2.667009 13.134228 11.431811 10.255659 11.027630 41 H 4.587230 10.723882 8.990723 7.845971 8.912982 42 H 10.886415 4.573895 3.830071 4.516616 6.137462 43 H 10.818448 5.148610 2.784521 4.423664 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521206 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679640 7.083294 8.472486 10.382583 8.888068 43 H 3.386478 6.145437 7.774620 9.896403 9.167199 41 42 43 41 H 0.000000 42 H 6.529686 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367594 0.0584597 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5431678007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5079185033 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000056 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2156 1820. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3251 2758. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000790 -0.000000164 -0.000000134 2 9 -0.000000880 0.000001119 0.000000399 3 9 0.000000481 0.000000140 0.000000172 4 8 -0.000000934 -0.000000006 -0.000000452 5 1 -0.000000712 0.000000264 -0.000000176 6 7 -0.000001640 -0.000000586 -0.000000344 7 7 -0.000000250 -0.000000506 -0.000000442 8 7 -0.000000875 -0.000000594 -0.000000248 9 7 0.000000271 -0.000000180 0.000000023 10 7 0.000001854 0.000000190 0.000000504 11 6 -0.000000743 -0.000000405 -0.000000403 12 6 -0.000000702 -0.000000671 -0.000000668 13 6 -0.000000423 -0.000000649 -0.000000487 14 6 -0.000000254 -0.000000131 0.000000043 15 6 -0.000000388 0.000000194 -0.000000208 16 6 -0.000000574 0.000000472 0.000000277 17 6 -0.000000643 0.000000709 0.000000154 18 6 -0.000000141 0.000000769 0.000000336 19 6 0.000000326 0.000000628 0.000000393 20 6 -0.000000003 0.000000015 -0.000000056 21 6 -0.000000028 -0.000000115 0.000000130 22 6 0.000000148 0.000000117 -0.000000122 23 6 -0.000000119 0.000000024 0.000000132 24 6 0.000000052 0.000000002 -0.000000083 25 6 0.000000554 -0.000000034 0.000000162 26 6 0.000000464 0.000000023 0.000000058 27 6 0.000000800 0.000000033 0.000000217 28 6 0.000001203 0.000000142 0.000000364 29 6 0.000001353 0.000000114 0.000000265 30 6 0.000001016 0.000000078 0.000000256 31 6 0.000001671 0.000000104 0.000000305 32 1 -0.000000833 -0.000000462 -0.000000378 33 1 -0.000001334 -0.000000546 -0.000000485 34 1 -0.000000970 0.000000476 0.000000147 35 1 -0.000000050 0.000001058 0.000000498 36 1 0.000000390 -0.000000210 -0.000000008 37 1 -0.000000457 0.000000013 -0.000000097 38 1 0.000000102 0.000000007 0.000000023 39 1 0.000000705 0.000000072 0.000000153 40 1 0.000001712 0.000000120 0.000000408 41 1 0.000001082 0.000000049 0.000000258 42 1 0.000000030 -0.000000855 -0.000000356 43 1 -0.000000471 -0.000000818 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000098 Search for a local minimum. Step number 26 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -1.77D-11 DEPred=-1.46D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.31D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00331 0.00572 0.00665 0.01095 Eigenvalues --- 0.01194 0.01503 0.01570 0.01612 0.01839 Eigenvalues --- 0.01869 0.01893 0.01962 0.02075 0.02119 Eigenvalues --- 0.02122 0.02127 0.02182 0.02188 0.02214 Eigenvalues --- 0.02225 0.02228 0.02252 0.02255 0.02259 Eigenvalues --- 0.02300 0.02352 0.02422 0.02506 0.02533 Eigenvalues --- 0.02610 0.03467 0.04182 0.05249 0.05421 Eigenvalues --- 0.05629 0.06108 0.06412 0.07043 0.07346 Eigenvalues --- 0.08083 0.08138 0.09288 0.12753 0.13178 Eigenvalues --- 0.15450 0.15754 0.15846 0.15960 0.15981 Eigenvalues --- 0.15999 0.16007 0.16015 0.16074 0.16109 Eigenvalues --- 0.16247 0.16326 0.19417 0.21541 0.22047 Eigenvalues --- 0.22857 0.23047 0.23281 0.23610 0.23826 Eigenvalues --- 0.23913 0.24292 0.24832 0.24869 0.24999 Eigenvalues --- 0.25032 0.25244 0.25867 0.25963 0.26376 Eigenvalues --- 0.27709 0.30214 0.31858 0.34480 0.34686 Eigenvalues --- 0.34923 0.35452 0.35535 0.35791 0.35865 Eigenvalues --- 0.35874 0.35906 0.35960 0.36032 0.36202 Eigenvalues --- 0.36399 0.36600 0.37205 0.38184 0.39412 Eigenvalues --- 0.40510 0.41241 0.41476 0.42326 0.42961 Eigenvalues --- 0.44078 0.44804 0.45143 0.46126 0.46477 Eigenvalues --- 0.46751 0.47273 0.47446 0.47507 0.49531 Eigenvalues --- 0.49751 0.51333 0.52273 0.52653 0.53895 Eigenvalues --- 0.54184 0.54508 0.55510 0.56558 0.57041 Eigenvalues --- 0.60950 0.67695 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.11301052D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12247580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53712 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79350 D7 1.27066 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00412 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01321 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02672 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01827 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00001 -0.00001 -0.85434 D36 -0.89337 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00001 -0.00001 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00001 -0.00001 1.03678 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00001 0.00001 -1.97921 D48 1.18592 0.00000 0.00000 0.00001 0.00001 1.18593 D49 2.20990 -0.00000 0.00000 0.00001 0.00001 2.20991 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07554 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02997 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05185 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00589 D79 -3.05952 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09465 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.811038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202194 7.355370 1.467763 3 9 0 3.056417 10.102787 4.835389 4 8 0 2.796147 5.892595 5.092500 5 1 0 1.848803 5.714518 5.058409 6 7 0 4.823083 6.250502 1.485238 7 7 0 4.793592 8.246660 2.542671 8 7 0 4.713246 7.233138 3.432943 9 7 0 1.924705 7.702227 8.771194 10 7 0 -0.168753 9.200843 15.905144 11 6 0 4.861758 7.604472 1.395136 12 6 0 4.718891 6.055207 2.782127 13 6 0 4.478853 7.502937 4.825543 14 6 0 2.993705 7.285385 5.184840 15 6 0 2.087086 8.056263 4.170710 16 6 0 1.292217 7.347462 3.270804 17 6 0 0.558525 8.047964 2.330405 18 6 0 0.530569 9.442690 2.312191 19 6 0 1.358802 10.109773 3.179679 20 6 0 2.142549 9.441793 4.068037 21 6 0 2.642656 7.810297 6.510543 22 6 0 2.259800 7.094262 7.630107 23 6 0 1.764495 5.490336 9.380836 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080969 26 6 0 1.071193 6.442375 12.153584 27 6 0 0.701907 6.923082 13.395572 28 6 0 0.522761 8.296409 13.582289 29 6 0 0.718228 9.178823 12.516155 30 6 0 1.087101 8.688143 11.278263 31 6 0 0.141123 8.796492 14.864437 32 1 0 4.948582 8.130785 0.459512 33 1 0 4.647500 5.110848 3.293015 34 1 0 1.282535 6.268996 3.235235 35 1 0 -0.184753 9.941795 1.667758 36 1 0 2.662066 8.883322 6.635869 37 1 0 1.583604 4.618166 9.986172 38 1 0 1.213243 5.378387 12.028470 39 1 0 0.553336 6.244531 14.222633 40 1 0 0.579279 10.239668 12.664845 41 1 0 1.240753 9.359624 10.446702 42 1 0 4.764462 8.531448 5.012103 43 1 0 5.076200 6.831552 5.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046835 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787888 4.926305 4.226058 0.000000 5 H 2.758957 4.448789 4.556861 0.964539 0.000000 6 N 6.854913 5.145333 5.402288 4.153180 4.679869 7 N 6.506838 5.187264 3.423382 4.004128 4.627361 8 N 5.342675 5.295132 3.598170 2.868180 3.626759 9 N 2.595683 7.614730 4.747002 4.191296 4.212068 10 N 9.328706 14.554892 11.565237 11.689671 11.570508 11 C 7.256602 5.070595 4.619110 4.568126 5.105820 12 C 5.615688 5.256906 4.833488 3.010185 3.678986 13 C 4.290971 5.762696 2.963553 2.344348 3.189017 14 C 3.325390 4.902584 2.839684 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456404 2.515662 16 C 5.013670 2.341855 3.626588 2.774350 2.484316 17 C 6.301080 1.342583 4.091052 4.157131 3.814681 18 C 7.037329 2.367890 3.630725 5.046399 4.814429 19 C 6.679939 3.599180 2.371354 4.848653 4.804997 20 C 5.529462 4.075832 1.364147 3.751469 3.867777 21 C 2.809641 5.807733 2.869294 2.389976 2.670428 22 C 1.769910 6.641090 4.182855 2.858517 2.947243 23 C 1.690541 8.364385 6.603398 4.428989 4.329057 24 C 2.555284 8.505843 6.071005 4.887394 4.827544 25 C 3.984971 9.724773 7.069510 6.342646 6.259063 26 C 4.674701 10.800086 8.419959 7.289488 7.174675 27 C 6.049220 11.969833 9.430323 8.624891 8.502017 28 C 6.750805 12.172628 9.283894 9.111703 9.004503 29 C 6.299867 11.235619 8.081770 8.380197 8.300457 30 C 4.993849 9.984212 6.884043 6.999971 6.936081 31 C 8.173381 13.478337 10.525547 10.534349 10.419832 32 H 8.281714 5.305500 5.159203 5.577369 6.049531 33 H 5.087055 5.647031 5.461677 2.697551 3.363590 34 H 4.720892 2.551193 4.517201 2.425311 1.987981 35 H 8.016447 2.594204 4.534864 6.083638 5.788069 36 H 3.753274 6.103110 2.210054 3.368147 3.631955 37 H 2.421530 9.123851 7.666865 5.200236 5.055211 38 H 4.384648 10.836995 8.801004 7.132859 7.007045 39 H 6.735512 12.825424 10.453320 9.408155 9.270498 40 H 7.131293 11.588983 8.213120 9.008438 8.941283 41 H 4.941493 9.312383 5.944389 6.565593 6.533775 42 H 4.923962 6.213950 2.327607 3.293065 4.054418 43 H 3.969364 6.626719 3.891772 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879057 6.040937 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205762 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704418 12.134278 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164165 2.849307 4.616942 12.003992 16 C 4.105920 3.687596 3.426776 5.547989 12.852860 17 C 4.704427 4.245036 4.375070 6.593159 13.643006 18 C 5.412910 4.433619 4.861377 6.833121 13.613080 19 C 5.455854 3.959135 4.426224 6.114046 12.849010 20 C 4.903106 3.283765 3.448185 5.019286 12.063055 21 C 5.695691 4.534418 3.753941 2.374379 9.904352 22 C 6.711316 5.799150 4.863628 1.335660 8.877601 23 C 8.501369 7.970775 6.863667 2.299955 7.750607 24 C 8.871693 7.989649 7.031736 1.340902 6.842422 25 C 10.289099 9.285015 8.389390 2.432669 5.374358 26 C 11.310486 10.463334 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128727 10.814246 10.111904 4.202459 3.503208 30 C 10.761180 9.499661 8.764418 2.821172 4.821624 31 C 14.401589 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092128 3.114874 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949469 4.088804 3.569094 5.754422 13.085434 35 H 6.223936 5.331311 5.868824 7.741078 14.256663 36 H 6.175008 4.658649 4.145984 2.549176 9.697104 37 H 9.242544 8.881199 7.718649 3.332259 7.688037 38 H 11.178160 10.536901 9.464313 4.064020 5.616910 39 H 13.433986 12.586096 11.606016 5.807212 3.477361 40 H 12.605829 11.144099 10.552579 4.838316 3.483999 41 H 10.139406 8.736994 8.110053 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783575 11.976771 43 H 4.005089 3.236683 2.078637 4.667736 11.943417 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694702 3.549089 2.561727 1.394291 17 C 4.425973 4.635060 4.678861 3.828763 2.392340 18 C 4.793666 5.407210 5.066412 4.355814 2.792673 19 C 4.661741 5.280885 4.386249 3.830241 2.393626 20 C 4.232523 4.445229 3.129104 2.573288 1.390436 21 C 5.579800 4.614344 2.511038 1.468419 2.417431 22 C 6.775350 5.534408 3.599554 2.560171 3.594816 23 C 8.822359 7.251930 5.671772 4.726472 5.816653 24 C 8.984422 7.652578 5.718218 4.781010 5.730815 25 C 10.335721 9.076469 7.034693 6.144089 6.998105 26 C 11.465735 10.063787 8.150897 7.278057 8.207493 27 C 12.719243 11.381326 9.383334 8.532275 9.396856 28 C 12.955014 11.801440 9.641621 8.811633 9.543721 29 C 11.971821 10.977868 8.723326 7.906395 8.531141 30 C 10.634782 9.607631 7.385546 6.537023 7.205314 31 C 14.322269 13.208058 11.012201 10.203688 10.894517 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240318 3.472687 3.777319 2.786056 2.171806 35 H 5.568185 6.355557 6.137496 5.434057 3.870563 36 H 5.825752 5.203853 2.912637 2.183774 2.663013 37 H 9.668000 7.987075 6.583043 5.670558 6.774481 38 H 11.460145 9.911736 8.189022 7.324067 8.347396 39 H 13.599876 12.176734 10.261508 9.419154 10.328403 40 H 12.340593 11.502792 9.173387 8.396887 8.898936 41 H 9.905710 9.042252 6.747592 5.921359 6.465532 42 H 3.735131 3.332662 1.083611 2.172117 2.846416 43 H 4.123494 2.791762 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246236 2.979550 22 C 4.472566 5.647188 6.065113 5.450818 4.267668 23 C 6.403471 7.596341 8.192034 7.743264 6.631951 24 C 6.511749 7.600309 7.965228 7.351662 6.274732 25 C 7.810271 8.809578 9.052890 8.381139 7.380233 26 C 8.931507 9.966724 10.302776 9.698634 8.690246 27 C 10.150837 11.123122 11.367459 10.721520 9.768432 28 C 10.383606 11.254684 11.328246 10.592524 9.718879 29 C 9.442450 10.249578 10.209101 9.404616 8.571379 30 C 8.121508 8.986289 9.014961 8.226902 7.325935 31 C 11.740401 12.563298 12.574900 11.821210 10.999289 32 H 4.678243 4.772808 4.967127 4.919574 4.755419 33 H 4.032475 5.125718 6.056070 5.984783 5.062857 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254662 8.451335 9.125508 8.748521 7.655332 38 H 8.976648 10.080068 10.554179 10.035353 8.985732 39 H 11.031996 12.028195 12.332371 11.727562 10.764009 40 H 9.855006 10.564310 10.383401 9.518031 8.774140 41 H 7.452848 8.249859 8.165877 7.306592 6.442620 42 H 4.060841 5.011504 5.103503 4.177009 2.931623 43 H 4.391982 5.617630 6.104354 5.447404 4.159515 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775978 7.727995 6.605746 5.683723 4.215656 32 H 6.483438 7.727960 9.833636 9.944389 11.271182 33 H 4.653912 5.333424 6.746650 7.322649 8.772067 34 H 3.866934 4.577228 6.213454 6.551001 7.915319 35 H 5.999174 7.045133 9.116284 8.855923 9.879664 36 H 1.080493 2.085920 4.455651 3.866037 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197172 4.835815 2.706729 2.735116 2.157626 39 H 8.142065 6.862613 5.047644 4.641448 3.395056 40 H 6.930715 6.169791 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047440 2.657423 2.139827 42 H 2.695819 3.897792 6.110155 5.919046 7.109610 43 H 2.833096 3.577471 5.319542 5.504423 6.824485 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820176 11.500741 33 H 9.647415 10.996070 11.533882 10.819145 9.446569 34 H 8.922538 10.197912 10.571149 9.742742 8.401236 35 H 11.125462 12.142505 12.048400 10.912618 9.775023 36 H 6.239734 7.306049 7.292040 6.200290 4.906163 37 H 2.878885 4.208805 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453769 9.565321 8.549965 7.267207 43 H 7.827235 9.079435 9.443449 8.635712 7.310729 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955308 4.960927 3.559162 0.000000 35 H 13.250293 5.575907 7.023545 4.254336 0.000000 36 H 8.606510 6.628865 5.417395 4.505787 5.822961 37 H 6.583056 10.696673 7.377570 6.956366 10.033151 38 H 4.568981 12.464720 9.390094 8.838494 11.407167 39 H 2.663520 14.570505 11.726208 11.011596 13.108754 40 H 2.667009 13.134243 11.431816 10.255650 11.027620 41 H 4.587230 10.723898 8.990731 7.845953 8.912960 42 H 10.886413 4.573895 3.830071 4.516610 6.137463 43 H 10.818437 5.148609 2.784521 4.423657 7.181923 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210449 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521214 6.307554 4.943575 4.288181 0.000000 41 H 4.095051 4.776092 4.284039 4.943076 2.476325 42 H 2.679645 7.083290 8.472447 10.382554 8.888095 43 H 3.386478 6.145424 7.774567 9.896360 9.167221 41 42 43 41 H 0.000000 42 H 6.529721 0.000000 43 H 6.794869 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5426081378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5073588443 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2013 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000427 -0.000000190 -0.000000256 2 9 -0.000000863 0.000001137 0.000000433 3 9 0.000000623 -0.000000223 0.000000108 4 8 -0.000001076 -0.000000248 0.000000063 5 1 -0.000000667 0.000000217 -0.000000021 6 7 -0.000001131 -0.000000520 -0.000000346 7 7 -0.000000604 -0.000000600 -0.000000473 8 7 -0.000000460 -0.000000520 -0.000000175 9 7 0.000000332 -0.000000055 0.000000093 10 7 0.000001854 0.000000195 0.000000515 11 6 -0.000000824 -0.000000439 -0.000000519 12 6 -0.000001353 -0.000000648 -0.000000713 13 6 -0.000000389 -0.000000571 -0.000000457 14 6 -0.000000187 -0.000000263 -0.000000128 15 6 -0.000000366 0.000000481 0.000000004 16 6 -0.000000614 0.000000460 0.000000134 17 6 -0.000000661 0.000000656 0.000000142 18 6 -0.000000162 0.000000821 0.000000382 19 6 0.000000283 0.000000571 0.000000265 20 6 0.000000042 0.000000004 0.000000105 21 6 -0.000000004 -0.000000140 -0.000000069 22 6 -0.000000193 -0.000000003 -0.000000072 23 6 -0.000000411 0.000000029 -0.000000003 24 6 0.000000326 -0.000000040 -0.000000067 25 6 0.000000537 -0.000000041 0.000000137 26 6 0.000000452 -0.000000008 0.000000122 27 6 0.000000775 0.000000002 0.000000179 28 6 0.000001195 0.000000177 0.000000407 29 6 0.000001383 0.000000106 0.000000275 30 6 0.000000989 0.000000156 0.000000288 31 6 0.000001695 0.000000069 0.000000209 32 1 -0.000000817 -0.000000478 -0.000000365 33 1 -0.000001302 -0.000000487 -0.000000552 34 1 -0.000000979 0.000000571 -0.000000020 35 1 -0.000000036 0.000001053 0.000000501 36 1 0.000000390 -0.000000117 -0.000000041 37 1 -0.000000465 0.000000041 -0.000000149 38 1 0.000000072 0.000000030 0.000000028 39 1 0.000000703 0.000000070 0.000000126 40 1 0.000001730 0.000000112 0.000000396 41 1 0.000001108 0.000000054 0.000000274 42 1 -0.000000008 -0.000000647 -0.000000325 43 1 -0.000000490 -0.000000774 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000080 Search for a local minimum. Step number 27 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 4.09D-12 DEPred=-1.81D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 1.14D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00352 0.00572 0.00661 0.01107 Eigenvalues --- 0.01194 0.01504 0.01555 0.01610 0.01837 Eigenvalues --- 0.01848 0.01877 0.01965 0.02074 0.02114 Eigenvalues --- 0.02120 0.02123 0.02182 0.02188 0.02200 Eigenvalues --- 0.02225 0.02227 0.02253 0.02255 0.02260 Eigenvalues --- 0.02300 0.02353 0.02425 0.02506 0.02533 Eigenvalues --- 0.02614 0.03450 0.04156 0.05259 0.05418 Eigenvalues --- 0.05626 0.06143 0.06408 0.07100 0.07334 Eigenvalues --- 0.08098 0.08139 0.09290 0.12752 0.13174 Eigenvalues --- 0.15475 0.15748 0.15861 0.15955 0.15980 Eigenvalues --- 0.15999 0.16006 0.16015 0.16074 0.16111 Eigenvalues --- 0.16226 0.16359 0.19313 0.21504 0.22050 Eigenvalues --- 0.22880 0.23039 0.23286 0.23607 0.23844 Eigenvalues --- 0.23921 0.24307 0.24847 0.24876 0.24976 Eigenvalues --- 0.25036 0.25275 0.25866 0.26041 0.26445 Eigenvalues --- 0.27675 0.30313 0.32137 0.34405 0.34677 Eigenvalues --- 0.34914 0.35447 0.35536 0.35792 0.35867 Eigenvalues --- 0.35875 0.35908 0.35960 0.36033 0.36189 Eigenvalues --- 0.36396 0.36579 0.37063 0.38207 0.39731 Eigenvalues --- 0.40505 0.41234 0.41494 0.42331 0.42962 Eigenvalues --- 0.44080 0.44761 0.45132 0.46117 0.46314 Eigenvalues --- 0.46833 0.47276 0.47463 0.47557 0.49530 Eigenvalues --- 0.49721 0.51317 0.52279 0.52649 0.53891 Eigenvalues --- 0.54226 0.54450 0.55612 0.55796 0.56950 Eigenvalues --- 0.61003 0.67685 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.52561935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20623052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79350 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01321 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01827 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24703 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00001 0.00001 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08882 -0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00004 -0.00004 -3.05950 D80 0.08190 -0.00000 0.00000 -0.00004 -0.00004 0.08186 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04717 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.496212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329647 7.763649 2 9 0 -0.202205 7.355353 1.467778 3 9 0 3.056417 10.102782 4.835382 4 8 0 2.796162 5.892592 5.092507 5 1 0 1.848819 5.714509 5.058420 6 7 0 4.823088 6.250513 1.485234 7 7 0 4.793581 8.246671 2.542665 8 7 0 4.713247 7.233148 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168761 9.200845 15.905140 11 6 0 4.861750 7.604483 1.395130 12 6 0 4.718899 6.055218 2.782122 13 6 0 4.478857 7.502946 4.825539 14 6 0 2.993712 7.285384 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292214 7.347451 3.270813 17 6 0 0.558516 8.047950 2.330415 18 6 0 0.530557 9.442676 2.312198 19 6 0 1.358794 10.109763 3.179681 20 6 0 2.142545 9.441786 4.068037 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654692 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071151 6.442372 12.153573 27 6 0 0.701863 6.923079 13.395560 28 6 0 0.522757 8.296410 13.582286 29 6 0 0.718265 9.178828 12.516163 30 6 0 1.087140 8.688147 11.278271 31 6 0 0.141118 8.796494 14.864433 32 1 0 4.948567 8.130797 0.459507 33 1 0 4.647518 5.110858 3.293011 34 1 0 1.282535 6.268985 3.235244 35 1 0 -0.184769 9.941778 1.667767 36 1 0 2.662069 8.883323 6.635867 37 1 0 1.583615 4.618166 9.986172 38 1 0 1.213167 5.378381 12.028451 39 1 0 0.553259 6.244526 14.222612 40 1 0 0.579347 10.239676 12.664860 41 1 0 1.240823 9.359630 10.446718 42 1 0 4.764459 8.531459 5.012098 43 1 0 5.076211 6.831566 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660416 5.432103 0.000000 4 O 2.787883 4.926310 4.226056 0.000000 5 H 2.758948 4.448794 4.556861 0.964538 0.000000 6 N 6.854917 5.145343 5.402278 4.153187 4.679876 7 N 6.506838 5.187264 3.423367 4.004131 4.627363 8 N 5.342678 5.295136 3.598157 2.868183 3.626762 9 N 2.595683 7.614720 4.747003 4.191293 4.212063 10 N 9.328706 14.554875 11.565241 11.689668 11.570502 11 C 7.256604 5.070601 4.619098 4.568131 5.105825 12 C 5.615692 5.256912 4.833477 3.010190 3.678991 13 C 4.290973 5.762698 2.963543 2.344349 3.189018 14 C 3.325388 4.902585 2.839681 1.409759 1.947925 15 C 4.512654 3.610814 2.360012 2.456406 2.515665 16 C 5.013663 2.341855 3.626588 2.774355 2.484320 17 C 6.301073 1.342583 4.091052 4.157135 3.814686 18 C 7.037322 2.367890 3.630725 5.046402 4.814434 19 C 6.679934 3.599181 2.371355 4.848655 4.805001 20 C 5.529458 4.075832 1.364147 3.751470 3.867780 21 C 2.809641 5.807730 2.869293 2.389975 2.670427 22 C 1.769910 6.641083 4.182854 2.858515 2.947238 23 C 1.690541 8.364371 6.603397 4.428983 4.329046 24 C 2.555285 8.505830 6.071006 4.887390 4.827536 25 C 3.984971 9.724758 7.069512 6.342642 6.259055 26 C 4.674702 10.800054 8.419964 7.289483 7.174660 27 C 6.049220 11.969802 9.430327 8.624887 8.502003 28 C 6.750805 12.172611 9.283897 9.111699 9.004497 29 C 6.299868 11.235618 8.081771 8.380194 8.300457 30 C 4.993850 9.984214 6.884044 6.999968 6.936082 31 C 8.173382 13.478320 10.525550 10.534345 10.419826 32 H 8.281715 5.305505 5.159190 5.577374 6.049536 33 H 5.087062 5.647039 5.461668 2.697557 3.363596 34 H 4.720885 2.551193 4.517201 2.425317 1.987986 35 H 8.016440 2.594204 4.534864 6.083641 5.788074 36 H 3.753275 6.103106 2.210054 3.368146 3.631955 37 H 2.421529 9.123835 7.666863 5.200229 5.055200 38 H 4.384649 10.836951 8.801010 7.132854 7.007024 39 H 6.735512 12.825383 10.453326 9.408150 9.270481 40 H 7.131294 11.588994 8.213119 9.008436 8.941287 41 H 4.941494 9.312401 5.944387 6.565592 6.533783 42 H 4.923964 6.213951 2.327594 3.293065 4.054419 43 H 3.969370 6.626722 3.891762 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974540 6.879056 6.040939 0.000000 10 N 15.542095 14.286042 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254959 3.338367 2.455340 3.765427 11.339974 15 C 4.237715 3.164162 2.849306 4.616938 12.003986 16 C 4.105927 3.687596 3.426780 5.547982 12.852849 17 C 4.704433 4.245034 4.375071 6.593150 13.642993 18 C 5.412910 4.433612 4.861375 6.833114 13.613067 19 C 5.455849 3.959124 4.426218 6.114042 12.849003 20 C 4.903102 3.283755 3.448179 5.019283 12.063051 21 C 5.695693 4.534415 3.753941 2.374379 9.904352 22 C 6.711319 5.799149 4.863629 1.335660 8.877600 23 C 8.501373 7.970776 6.863671 2.299955 7.750608 24 C 8.871697 7.989649 7.031739 1.340902 6.842422 25 C 10.289103 9.285015 8.389393 2.432669 5.374358 26 C 11.310495 10.463341 9.483652 3.708946 4.818798 27 C 12.621122 11.673875 10.744355 4.846358 3.499171 28 C 13.000663 11.837045 11.031772 5.046299 2.586861 29 C 12.128726 10.814239 10.111900 4.202458 3.503208 30 C 10.761178 9.499653 8.764412 2.821170 4.821624 31 C 14.401591 13.182324 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643746 14.106393 34 H 3.949481 4.088808 3.569101 5.754416 13.085424 35 H 6.223937 5.331304 5.868821 7.741069 14.256648 36 H 6.175007 4.658644 4.145981 2.549177 9.697104 37 H 9.242548 8.881200 7.718653 3.332259 7.688039 38 H 11.178175 10.536915 9.464332 4.064023 5.616910 39 H 13.433997 12.586106 11.606030 5.807214 3.477361 40 H 12.605824 11.144086 10.552569 4.838314 3.483999 41 H 10.139400 8.736980 8.110041 2.453990 5.639726 42 H 4.200586 2.485971 2.044989 4.783577 11.976773 43 H 4.005089 3.236684 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203536 1.543401 0.000000 15 C 3.950535 3.585915 2.540772 1.563544 0.000000 16 C 4.040525 3.694707 3.549091 2.561729 1.394291 17 C 4.425974 4.635063 4.678862 3.828764 2.392340 18 C 4.793662 5.407209 5.066410 4.355814 2.792673 19 C 4.661733 5.280880 4.386245 3.830240 2.393626 20 C 4.232516 4.445224 3.129099 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534412 3.599557 2.560170 3.594812 23 C 8.822361 7.251936 5.671776 4.726470 5.816646 24 C 8.984423 7.652582 5.718222 4.781009 5.730809 25 C 10.335722 9.076474 7.034697 6.144088 6.998099 26 C 11.465741 10.063798 8.150911 7.278057 8.207483 27 C 12.719248 11.381336 9.383346 8.532276 9.396846 28 C 12.955015 11.801445 9.641625 8.811633 9.543715 29 C 11.971816 10.977866 8.723320 7.906393 8.531140 30 C 10.634777 9.607629 7.385539 6.537021 7.205314 31 C 14.322268 13.208062 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323050 4.000193 34 H 4.240325 3.472696 3.777323 2.786059 2.171806 35 H 5.568180 6.355556 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663011 37 H 9.668002 7.987080 6.583047 5.670555 6.774474 38 H 11.460158 9.911754 8.189044 7.324070 8.347382 39 H 13.599885 12.176748 10.261526 9.419155 10.328390 40 H 12.340584 11.502786 9.173375 8.396884 8.898939 41 H 9.905700 9.042244 6.747576 5.921356 6.465537 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676923 4.975113 4.246234 2.979548 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743257 6.631945 24 C 6.511739 7.600298 7.965218 7.351656 6.274728 25 C 7.810261 8.809566 9.052879 8.381132 7.380229 26 C 8.931487 9.966699 10.302753 9.698620 8.690239 27 C 10.150818 11.123098 11.367437 10.721506 9.768425 28 C 10.383596 11.254671 11.328233 10.592517 9.718875 29 C 9.442449 10.249578 10.209101 9.404617 8.571379 30 C 8.121509 8.986291 9.014963 8.226904 7.325935 31 C 11.740390 12.563285 12.574888 11.821203 10.999285 32 H 4.678247 4.772810 4.967122 4.919565 4.755412 33 H 4.032482 5.125723 6.056072 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944489 4.864124 4.852869 3.892031 2.678719 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976621 10.080033 10.554147 10.035334 8.985722 39 H 11.031972 12.028163 12.332341 11.727543 10.764000 40 H 9.855012 10.564319 10.383409 9.518038 8.774142 41 H 7.452860 8.249874 8.165892 7.306603 6.442625 42 H 4.060842 5.011503 5.103499 4.177003 2.931617 43 H 4.391984 5.617632 6.104352 5.447399 4.159511 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653916 5.333429 6.746658 7.322656 8.772074 34 H 3.866933 4.577223 6.213443 6.550992 7.915310 35 H 5.999171 7.045126 9.116272 8.855912 9.879651 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047441 2.657422 2.139827 42 H 2.695817 3.897793 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668743 13.850002 12.820170 11.500736 33 H 9.647429 10.996083 11.533889 10.819146 9.446569 34 H 8.922518 10.197893 10.571140 9.742742 8.401238 35 H 11.125434 12.142478 12.048385 10.912618 9.775025 36 H 6.239738 7.306053 7.292041 6.200288 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306953 9.453782 9.565323 8.549956 7.267197 43 H 7.827257 9.079455 9.443456 8.635706 7.310722 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953353 4.152036 0.000000 34 H 11.955298 4.960933 3.559172 0.000000 35 H 13.250277 5.575902 7.023546 4.254335 0.000000 36 H 8.606511 6.628861 5.417396 4.505787 5.822957 37 H 6.583058 10.696674 7.377578 6.956355 10.033139 38 H 4.568980 12.464730 9.390115 8.838466 11.407129 39 H 2.663520 14.570512 11.726224 11.011570 13.108718 40 H 2.667009 13.134234 11.431812 10.255657 11.027631 41 H 4.587230 10.723888 8.990726 7.845966 8.912978 42 H 10.886415 4.573895 3.830071 4.516613 6.137459 43 H 10.818443 5.148610 2.784522 4.423663 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776096 4.284039 4.943075 2.476325 42 H 2.679641 7.083293 8.472473 10.382573 8.888078 43 H 3.386477 6.145432 7.774602 9.896387 9.167205 41 42 43 41 H 0.000000 42 H 6.529699 0.000000 43 H 6.794848 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430813947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5078320945 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000033 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1372. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3293 222. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000743 -0.000000102 -0.000000067 2 9 -0.000000892 0.000001100 0.000000359 3 9 0.000000426 0.000000014 0.000000071 4 8 -0.000000722 0.000000039 -0.000000423 5 1 -0.000000905 0.000000233 -0.000000130 6 7 -0.000001482 -0.000000531 -0.000000455 7 7 -0.000000306 -0.000000526 -0.000000405 8 7 -0.000000812 -0.000000632 -0.000000375 9 7 0.000000307 -0.000000097 -0.000000028 10 7 0.000001885 0.000000175 0.000000465 11 6 -0.000000806 -0.000000439 -0.000000365 12 6 -0.000000847 -0.000000577 -0.000000524 13 6 -0.000000435 -0.000000655 -0.000000412 14 6 -0.000000319 -0.000000121 -0.000000017 15 6 -0.000000318 0.000000097 -0.000000075 16 6 -0.000000607 0.000000513 0.000000178 17 6 -0.000000589 0.000000804 0.000000230 18 6 -0.000000111 0.000000745 0.000000370 19 6 0.000000227 0.000000551 0.000000298 20 6 0.000000140 0.000000150 0.000000067 21 6 0.000000006 -0.000000133 -0.000000052 22 6 0.000000071 0.000000021 0.000000007 23 6 -0.000000154 -0.000000006 -0.000000031 24 6 0.000000081 -0.000000046 0.000000037 25 6 0.000000558 0.000000017 0.000000139 26 6 0.000000455 0.000000025 0.000000056 27 6 0.000000785 0.000000120 0.000000213 28 6 0.000001239 0.000000092 0.000000321 29 6 0.000001344 0.000000098 0.000000354 30 6 0.000001027 0.000000034 0.000000219 31 6 0.000001617 0.000000131 0.000000353 32 1 -0.000000824 -0.000000470 -0.000000402 33 1 -0.000001346 -0.000000592 -0.000000484 34 1 -0.000000985 0.000000462 0.000000129 35 1 -0.000000067 0.000001066 0.000000507 36 1 0.000000373 -0.000000160 0.000000016 37 1 -0.000000461 -0.000000015 -0.000000084 38 1 0.000000101 -0.000000028 0.000000006 39 1 0.000000700 0.000000053 0.000000166 40 1 0.000001714 0.000000141 0.000000408 41 1 0.000001093 0.000000073 0.000000237 42 1 0.000000020 -0.000000774 -0.000000350 43 1 -0.000000437 -0.000000849 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000070 Search for a local minimum. Step number 28 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 1.55D-11 DEPred=-7.50D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00362 0.00561 0.00675 0.01108 Eigenvalues --- 0.01191 0.01501 0.01542 0.01612 0.01834 Eigenvalues --- 0.01841 0.01874 0.01959 0.02075 0.02115 Eigenvalues --- 0.02122 0.02124 0.02182 0.02188 0.02208 Eigenvalues --- 0.02225 0.02227 0.02252 0.02255 0.02259 Eigenvalues --- 0.02300 0.02353 0.02422 0.02506 0.02532 Eigenvalues --- 0.02619 0.03479 0.04237 0.05272 0.05427 Eigenvalues --- 0.05630 0.06163 0.06387 0.07139 0.07332 Eigenvalues --- 0.08080 0.08143 0.09282 0.12754 0.13169 Eigenvalues --- 0.15512 0.15747 0.15856 0.15942 0.15975 Eigenvalues --- 0.15999 0.16005 0.16014 0.16053 0.16115 Eigenvalues --- 0.16208 0.16373 0.19565 0.21529 0.22050 Eigenvalues --- 0.22796 0.23026 0.23290 0.23600 0.23795 Eigenvalues --- 0.23909 0.24289 0.24802 0.24878 0.24957 Eigenvalues --- 0.25035 0.25285 0.25846 0.25947 0.26285 Eigenvalues --- 0.27631 0.30331 0.31878 0.34309 0.34680 Eigenvalues --- 0.34911 0.35438 0.35532 0.35791 0.35863 Eigenvalues --- 0.35876 0.35909 0.35962 0.36036 0.36190 Eigenvalues --- 0.36394 0.36555 0.36968 0.38232 0.39581 Eigenvalues --- 0.40471 0.41157 0.41440 0.42339 0.42962 Eigenvalues --- 0.44077 0.44708 0.45146 0.45951 0.46190 Eigenvalues --- 0.46801 0.47264 0.47473 0.47500 0.49549 Eigenvalues --- 0.49824 0.51307 0.52275 0.52663 0.53916 Eigenvalues --- 0.54213 0.54329 0.55036 0.55655 0.56932 Eigenvalues --- 0.61022 0.67630 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.21619133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.85002387D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01321 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08186 0.00000 0.00000 0.00004 0.00004 0.08190 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.323876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202197 7.355370 1.467768 3 9 0 3.056421 10.102786 4.835389 4 8 0 2.796151 5.892594 5.092502 5 1 0 1.848807 5.714517 5.058410 6 7 0 4.823081 6.250502 1.485236 7 7 0 4.793591 8.246660 2.542668 8 7 0 4.713246 7.233138 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200843 15.905143 11 6 0 4.861755 7.604472 1.395133 12 6 0 4.718891 6.055208 2.782125 13 6 0 4.478855 7.502937 4.825542 14 6 0 2.993708 7.285385 5.184841 15 6 0 2.087088 8.056262 4.170712 16 6 0 1.292217 7.347462 3.270808 17 6 0 0.558523 8.047964 2.330409 18 6 0 0.530569 9.442690 2.312194 19 6 0 1.358804 10.109773 3.179681 20 6 0 2.142551 9.441792 4.068039 21 6 0 2.642660 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071191 6.442375 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718226 9.178823 12.516154 30 6 0 1.087100 8.688143 11.278262 31 6 0 0.141121 8.796492 14.864435 32 1 0 4.948577 8.130786 0.459510 33 1 0 4.647501 5.110849 3.293014 34 1 0 1.282534 6.268996 3.235238 35 1 0 -0.184754 9.941795 1.667762 36 1 0 2.662072 8.883321 6.635870 37 1 0 1.583601 4.618167 9.986171 38 1 0 1.213241 5.378387 12.028470 39 1 0 0.553333 6.244531 14.222631 40 1 0 0.579278 10.239668 12.664844 41 1 0 1.240753 9.359624 10.446701 42 1 0 4.764464 8.531449 5.012101 43 1 0 5.076204 6.831553 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660418 5.432104 0.000000 4 O 2.787887 4.926306 4.226058 0.000000 5 H 2.758955 4.448789 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402287 4.153180 4.679867 7 N 6.506839 5.187263 3.423380 4.004128 4.627360 8 N 5.342677 5.295132 3.598168 2.868180 3.626758 9 N 2.595683 7.614726 4.747001 4.191296 4.212067 10 N 9.328705 14.554885 11.565237 11.689671 11.570507 11 C 7.256603 5.070596 4.619109 4.568127 5.105819 12 C 5.615689 5.256906 4.833487 3.010185 3.678985 13 C 4.290973 5.762696 2.963551 2.344348 3.189017 14 C 3.325390 4.902585 2.839683 1.409759 1.947925 15 C 4.512658 3.610814 2.360013 2.456405 2.515662 16 C 5.013667 2.341855 3.626589 2.774351 2.484316 17 C 6.301077 1.342583 4.091053 4.157132 3.814682 18 C 7.037326 2.367890 3.630725 5.046400 4.814429 19 C 6.679937 3.599181 2.371354 4.848654 4.804998 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389976 2.670428 22 C 1.769911 6.641087 4.182854 2.858517 2.947243 23 C 1.690541 8.364380 6.603397 4.428988 4.329056 24 C 2.555284 8.505838 6.071004 4.887393 4.827543 25 C 3.984971 9.724768 7.069509 6.342645 6.259062 26 C 4.674701 10.800080 8.419959 7.289487 7.174674 27 C 6.049220 11.969827 9.430322 8.624891 8.502015 28 C 6.750805 12.172621 9.283894 9.111702 9.004503 29 C 6.299867 11.235613 8.081770 8.380196 8.300456 30 C 4.993849 9.984206 6.884043 6.999970 6.936080 31 C 8.173381 13.478330 10.525547 10.534348 10.419832 32 H 8.281714 5.305500 5.159202 5.577370 6.049530 33 H 5.087057 5.647032 5.461676 2.697551 3.363589 34 H 4.720889 2.551193 4.517201 2.425312 1.987981 35 H 8.016444 2.594204 4.534864 6.083639 5.788069 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421530 9.123845 7.666864 5.200235 5.055209 38 H 4.384648 10.836989 8.801004 7.132858 7.007043 39 H 6.735512 12.825417 10.453320 9.408154 9.270497 40 H 7.131293 11.588977 8.213120 9.008438 8.941283 41 H 4.941493 9.312378 5.944389 6.565593 6.533775 42 H 4.923965 6.213950 2.327604 3.293065 4.054418 43 H 3.969368 6.626720 3.891770 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205762 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164164 2.849307 4.616940 12.003989 16 C 4.105921 3.687596 3.426777 5.547986 12.852855 17 C 4.704427 4.245036 4.375070 6.593155 13.643001 18 C 5.412909 4.433617 4.861376 6.833118 13.613075 19 C 5.455852 3.959133 4.426223 6.114044 12.849007 20 C 4.903105 3.283764 3.448184 5.019284 12.063053 21 C 5.695691 4.534418 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989650 7.031738 1.340902 6.842422 25 C 10.289100 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000660 11.837047 11.031772 5.046300 2.586861 29 C 12.128728 10.814247 10.111906 4.202459 3.503208 30 C 10.761180 9.499662 8.764419 2.821172 4.821624 31 C 14.401589 13.182326 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643742 14.106389 34 H 3.949471 4.088805 3.569096 5.754419 13.085429 35 H 6.223935 5.331309 5.868823 7.741074 14.256657 36 H 6.175008 4.658649 4.145983 2.549176 9.697105 37 H 9.242545 8.881201 7.718651 3.332259 7.688037 38 H 11.178162 10.536903 9.464315 4.064020 5.616910 39 H 13.433987 12.586097 11.606018 5.807212 3.477360 40 H 12.605830 11.144100 10.552581 4.838316 3.483999 41 H 10.139407 8.736995 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005089 3.236683 2.078637 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585915 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549089 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793665 5.407209 5.066411 4.355814 2.792673 19 C 4.661739 5.280884 4.386248 3.830241 2.393626 20 C 4.232522 4.445228 3.129103 2.573288 1.390436 21 C 5.579800 4.614344 2.511038 1.468419 2.417430 22 C 6.775351 5.534409 3.599556 2.560171 3.594814 23 C 8.822360 7.251932 5.671774 4.726472 5.816651 24 C 8.984423 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144089 6.998103 26 C 11.465736 10.063789 8.150899 7.278057 8.207491 27 C 12.719244 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801442 9.641624 8.811633 9.543718 29 C 11.971822 10.977870 8.723328 7.906395 8.531139 30 C 10.634783 9.607633 7.385548 6.537023 7.205312 31 C 14.322269 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240319 3.472689 3.777320 2.786057 2.171806 35 H 5.568183 6.355556 6.137495 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987077 6.583046 5.670558 6.774479 38 H 11.460146 9.911738 8.189024 7.324067 8.347393 39 H 13.599877 12.176736 10.261511 9.419154 10.328400 40 H 12.340594 11.502793 9.173389 8.396887 8.898934 41 H 9.905711 9.042253 6.747594 5.921359 6.465530 42 H 3.735131 3.332663 1.083611 2.172117 2.846415 43 H 4.123494 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065110 5.450816 4.267667 23 C 6.403467 7.596337 8.192030 7.743261 6.631949 24 C 6.511745 7.600304 7.965224 7.351660 6.274730 25 C 7.810267 8.809573 9.052886 8.381136 7.380231 26 C 8.931502 9.966719 10.302771 9.698631 8.690244 27 C 10.150833 11.123117 11.367455 10.721517 9.768430 28 C 10.383602 11.254679 11.328241 10.592521 9.718877 29 C 9.442446 10.249573 10.209096 9.404613 8.571378 30 C 8.121504 8.986284 9.014957 8.226900 7.325933 31 C 11.740396 12.563293 12.574895 11.821207 10.999287 32 H 4.678244 4.772808 4.967125 4.919572 4.755418 33 H 4.032476 5.125719 6.056070 5.984782 5.062856 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254658 8.451330 9.125504 8.748519 7.655330 38 H 8.976644 10.080063 10.554175 10.035351 8.985730 39 H 11.031992 12.028190 12.332366 11.727559 10.764007 40 H 9.855002 10.564305 10.383396 9.518028 8.774138 41 H 7.452845 8.249854 8.165872 7.306589 6.442618 42 H 4.060841 5.011503 5.103501 4.177007 2.931622 43 H 4.391982 5.617631 6.104353 5.447403 4.159514 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727960 9.833636 9.944389 11.271183 33 H 4.653913 5.333425 6.746652 7.322651 8.772069 34 H 3.866933 4.577225 6.213450 6.550997 7.915315 35 H 5.999173 7.045130 9.116279 8.855919 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930715 6.169791 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695819 3.897794 6.110158 5.919049 7.109613 43 H 2.833096 3.577474 5.319546 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668740 13.850004 12.820176 11.500742 33 H 9.647417 10.996072 11.533883 10.819147 9.446570 34 H 8.922534 10.197908 10.571145 9.742738 8.401232 35 H 11.125457 12.142500 12.048394 10.912613 9.775018 36 H 6.239734 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565324 8.549968 7.267210 43 H 7.827239 9.079439 9.443453 8.635716 7.310733 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955304 4.960928 3.559164 0.000000 35 H 13.250287 5.575905 7.023544 4.254336 0.000000 36 H 8.606511 6.628864 5.417395 4.505787 5.822961 37 H 6.583056 10.696674 7.377572 6.956362 10.033146 38 H 4.568981 12.464721 9.390097 8.838490 11.407162 39 H 2.663520 14.570506 11.726210 11.011591 13.108748 40 H 2.667009 13.134243 11.431817 10.255646 11.027615 41 H 4.587230 10.723898 8.990733 7.845950 8.912955 42 H 10.886415 4.573895 3.830071 4.516610 6.137461 43 H 10.818440 5.148610 2.784521 4.423659 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210449 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288180 0.000000 41 H 4.095052 4.776092 4.284039 4.943075 2.476325 42 H 2.679644 7.083293 8.472450 10.382557 8.888097 43 H 3.386477 6.145429 7.774571 9.896364 9.167224 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427398822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5074905863 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3414 2617. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000465 -0.000000092 -0.000000237 2 9 -0.000000899 0.000001102 0.000000377 3 9 0.000000521 -0.000000254 0.000000009 4 8 -0.000000906 -0.000000149 -0.000000030 5 1 -0.000000845 0.000000194 -0.000000029 6 7 -0.000001129 -0.000000490 -0.000000461 7 7 -0.000000573 -0.000000610 -0.000000380 8 7 -0.000000486 -0.000000531 -0.000000345 9 7 0.000000339 0.000000017 0.000000086 10 7 0.000001888 0.000000174 0.000000455 11 6 -0.000000851 -0.000000508 -0.000000459 12 6 -0.000001309 -0.000000556 -0.000000549 13 6 -0.000000327 -0.000000548 -0.000000404 14 6 -0.000000344 -0.000000238 -0.000000150 15 6 -0.000000308 0.000000366 0.000000024 16 6 -0.000000627 0.000000473 0.000000115 17 6 -0.000000580 0.000000766 0.000000258 18 6 -0.000000125 0.000000828 0.000000383 19 6 0.000000222 0.000000428 0.000000253 20 6 0.000000145 0.000000149 0.000000171 21 6 0.000000025 -0.000000127 -0.000000094 22 6 -0.000000142 -0.000000113 -0.000000073 23 6 -0.000000367 -0.000000048 -0.000000070 24 6 0.000000277 -0.000000009 -0.000000001 25 6 0.000000544 0.000000010 0.000000126 26 6 0.000000435 -0.000000001 0.000000136 27 6 0.000000782 0.000000008 0.000000155 28 6 0.000001236 0.000000126 0.000000321 29 6 0.000001384 0.000000109 0.000000288 30 6 0.000001009 0.000000126 0.000000249 31 6 0.000001606 0.000000146 0.000000394 32 1 -0.000000818 -0.000000481 -0.000000387 33 1 -0.000001314 -0.000000530 -0.000000562 34 1 -0.000000980 0.000000543 -0.000000002 35 1 -0.000000046 0.000001063 0.000000504 36 1 0.000000368 -0.000000121 -0.000000012 37 1 -0.000000470 -0.000000008 -0.000000102 38 1 0.000000078 -0.000000011 0.000000009 39 1 0.000000694 0.000000052 0.000000158 40 1 0.000001727 0.000000142 0.000000407 41 1 0.000001112 0.000000067 0.000000258 42 1 -0.000000009 -0.000000654 -0.000000332 43 1 -0.000000476 -0.000000809 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000053 Search for a local minimum. Step number 29 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= -7.64D-11 DEPred=-7.32D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00371 0.00564 0.00661 0.01115 Eigenvalues --- 0.01194 0.01500 0.01536 0.01609 0.01817 Eigenvalues --- 0.01841 0.01874 0.01950 0.02072 0.02108 Eigenvalues --- 0.02120 0.02122 0.02182 0.02188 0.02206 Eigenvalues --- 0.02225 0.02228 0.02252 0.02255 0.02259 Eigenvalues --- 0.02300 0.02353 0.02425 0.02506 0.02534 Eigenvalues --- 0.02619 0.03462 0.04195 0.05283 0.05426 Eigenvalues --- 0.05627 0.06151 0.06391 0.07146 0.07328 Eigenvalues --- 0.08096 0.08148 0.09288 0.12757 0.13168 Eigenvalues --- 0.15525 0.15741 0.15848 0.15948 0.15976 Eigenvalues --- 0.15999 0.16005 0.16014 0.16056 0.16118 Eigenvalues --- 0.16220 0.16364 0.19364 0.21492 0.22052 Eigenvalues --- 0.22850 0.23034 0.23295 0.23604 0.23831 Eigenvalues --- 0.23916 0.24325 0.24817 0.24887 0.24952 Eigenvalues --- 0.25045 0.25303 0.25863 0.26050 0.26421 Eigenvalues --- 0.27627 0.30325 0.32206 0.34238 0.34678 Eigenvalues --- 0.34910 0.35434 0.35529 0.35789 0.35865 Eigenvalues --- 0.35878 0.35910 0.35960 0.36036 0.36181 Eigenvalues --- 0.36392 0.36536 0.36979 0.38240 0.39832 Eigenvalues --- 0.40471 0.41197 0.41478 0.42351 0.42963 Eigenvalues --- 0.44046 0.44687 0.45137 0.46025 0.46206 Eigenvalues --- 0.46841 0.47270 0.47472 0.47508 0.49615 Eigenvalues --- 0.49760 0.51348 0.52283 0.52661 0.53897 Eigenvalues --- 0.54229 0.54347 0.55044 0.55686 0.56937 Eigenvalues --- 0.61011 0.67664 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.01616039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.60316091D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01321 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08190 -0.00000 0.00000 -0.00006 -0.00006 0.08184 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04717 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.572688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230144 5.329647 7.763650 2 9 0 -0.202204 7.355343 1.467778 3 9 0 3.056408 10.102784 4.835382 4 8 0 2.796166 5.892593 5.092508 5 1 0 1.848824 5.714507 5.058420 6 7 0 4.823089 6.250517 1.485234 7 7 0 4.793578 8.246675 2.542664 8 7 0 4.713247 7.233153 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861748 7.604487 1.395130 12 6 0 4.718902 6.055222 2.782123 13 6 0 4.478857 7.502951 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056254 4.170714 16 6 0 1.292214 7.347447 3.270813 17 6 0 0.558514 8.047942 2.330415 18 6 0 0.530552 9.442669 2.312197 19 6 0 1.358786 10.109758 3.179680 20 6 0 2.142539 9.441784 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259809 7.094263 7.630109 23 6 0 1.764507 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071130 6.442370 12.153568 27 6 0 0.701842 6.923078 13.395555 28 6 0 0.522757 8.296411 13.582286 29 6 0 0.718286 9.178830 12.516168 30 6 0 1.087161 8.688149 11.278276 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948563 8.130801 0.459506 33 1 0 4.647524 5.110863 3.293012 34 1 0 1.282539 6.268980 3.235245 35 1 0 -0.184776 9.941768 1.667766 36 1 0 2.662066 8.883324 6.635867 37 1 0 1.583623 4.618165 9.986173 38 1 0 1.213128 5.378377 12.028443 39 1 0 0.553221 6.244523 14.222603 40 1 0 0.579385 10.239679 12.664869 41 1 0 1.240860 9.359633 10.446727 42 1 0 4.764457 8.531465 5.012097 43 1 0 5.076213 6.831573 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787883 4.926310 4.226056 0.000000 5 H 2.758948 4.448794 4.556861 0.964538 0.000000 6 N 6.854917 5.145340 5.402279 4.153186 4.679874 7 N 6.506838 5.187263 3.423369 4.004130 4.627362 8 N 5.342678 5.295134 3.598159 2.868183 3.626761 9 N 2.595683 7.614721 4.747002 4.191294 4.212063 10 N 9.328707 14.554876 11.565238 11.689668 11.570503 11 C 7.256604 5.070598 4.619099 4.568131 5.105823 12 C 5.615692 5.256910 4.833479 3.010189 3.678990 13 C 4.290974 5.762697 2.963544 2.344349 3.189018 14 C 3.325388 4.902585 2.839681 1.409760 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515664 16 C 5.013663 2.341855 3.626588 2.774354 2.484319 17 C 6.301073 1.342583 4.091052 4.157135 3.814686 18 C 7.037322 2.367890 3.630725 5.046402 4.814433 19 C 6.679934 3.599181 2.371355 4.848655 4.805000 20 C 5.529458 4.075832 1.364147 3.751470 3.867780 21 C 2.809641 5.807730 2.869293 2.389975 2.670427 22 C 1.769911 6.641083 4.182854 2.858515 2.947239 23 C 1.690541 8.364371 6.603397 4.428984 4.329047 24 C 2.555285 8.505830 6.071005 4.887390 4.827536 25 C 3.984971 9.724759 7.069511 6.342642 6.259056 26 C 4.674702 10.800046 8.419964 7.289484 7.174658 27 C 6.049221 11.969796 9.430327 8.624887 8.502001 28 C 6.750806 12.172612 9.283895 9.111700 9.004498 29 C 6.299868 11.235627 8.081768 8.380195 8.300461 30 C 4.993850 9.984223 6.884041 6.999969 6.936086 31 C 8.173382 13.478321 10.525548 10.534346 10.419827 32 H 8.281715 5.305502 5.159192 5.577374 6.049535 33 H 5.087062 5.647037 5.461669 2.697556 3.363595 34 H 4.720885 2.551193 4.517201 2.425316 1.987985 35 H 8.016440 2.594204 4.534864 6.083641 5.788073 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123836 7.666863 5.200230 5.055200 38 H 4.384649 10.836937 8.801013 7.132855 7.007019 39 H 6.735512 12.825371 10.453326 9.408150 9.270477 40 H 7.131295 11.589008 8.213114 9.008437 8.941293 41 H 4.941495 9.312419 5.944382 6.565593 6.533790 42 H 4.923965 6.213950 2.327595 3.293065 4.054419 43 H 3.969371 6.626721 3.891763 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974540 6.879056 6.040939 0.000000 10 N 15.542094 14.286042 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810955 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254959 3.338367 2.455340 3.765427 11.339974 15 C 4.237714 3.164162 2.849306 4.616938 12.003986 16 C 4.105926 3.687595 3.426779 5.547982 12.852850 17 C 4.704431 4.245033 4.375071 6.593151 13.642993 18 C 5.412909 4.433611 4.861374 6.833114 13.613067 19 C 5.455849 3.959124 4.426218 6.114042 12.849002 20 C 4.903102 3.283756 3.448179 5.019282 12.063050 21 C 5.695692 4.534415 3.753941 2.374379 9.904351 22 C 6.711319 5.799149 4.863630 1.335660 8.877600 23 C 8.501373 7.970777 6.863671 2.299955 7.750609 24 C 8.871697 7.989649 7.031740 1.340902 6.842422 25 C 10.289103 9.285016 8.389394 2.432669 5.374358 26 C 11.310497 10.463345 9.483656 3.708947 4.818798 27 C 12.621124 11.673879 10.744359 4.846359 3.499171 28 C 13.000662 11.837045 11.031772 5.046299 2.586861 29 C 12.128723 10.814235 10.111896 4.202457 3.503208 30 C 10.761175 9.499650 8.764408 2.821169 4.821624 31 C 14.401591 13.182324 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643746 14.106393 34 H 3.949479 4.088807 3.569100 5.754416 13.085424 35 H 6.223935 5.331303 5.868821 7.741069 14.256648 36 H 6.175007 4.658645 4.145981 2.549177 9.697103 37 H 9.242547 8.881200 7.718653 3.332259 7.688041 38 H 11.178180 10.536923 9.464340 4.064025 5.616909 39 H 13.434001 12.586111 11.606036 5.807214 3.477361 40 H 12.605819 11.144080 10.552562 4.838313 3.483999 41 H 10.139395 8.736972 8.110033 2.453988 5.639726 42 H 4.200586 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236684 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203536 1.543401 0.000000 15 C 3.950535 3.585915 2.540772 1.563544 0.000000 16 C 4.040524 3.694706 3.549091 2.561729 1.394291 17 C 4.425973 4.635062 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386245 3.830240 2.393626 20 C 4.232516 4.445225 3.129100 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534412 3.599557 2.560170 3.594812 23 C 8.822361 7.251936 5.671777 4.726470 5.816646 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034698 6.144088 6.998099 26 C 11.465744 10.063802 8.150916 7.278059 8.207480 27 C 12.719251 11.381339 9.383350 8.532276 9.396844 28 C 12.955014 11.801445 9.641625 8.811632 9.543715 29 C 11.971814 10.977863 8.723315 7.906392 8.531142 30 C 10.634774 9.607626 7.385534 6.537020 7.205316 31 C 14.322268 13.208062 11.012203 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323050 4.000193 34 H 4.240324 3.472695 3.777323 2.786059 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987080 6.583047 5.670555 6.774474 38 H 11.460163 9.911761 8.189055 7.324072 8.347378 39 H 13.599889 12.176753 10.261533 9.419156 10.328386 40 H 12.340579 11.502780 9.173367 8.396882 8.898942 41 H 9.905695 9.042238 6.747566 5.921354 6.465542 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246234 2.979548 22 C 4.472560 5.647181 6.065107 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743256 6.631945 24 C 6.511739 7.600298 7.965218 7.351656 6.274728 25 C 7.810261 8.809566 9.052879 8.381132 7.380229 26 C 8.931482 9.966693 10.302746 9.698616 8.690237 27 C 10.150814 11.123092 11.367431 10.721502 9.768423 28 C 10.383597 11.254671 11.328234 10.592516 9.718874 29 C 9.442454 10.249585 10.209107 9.404620 8.571380 30 C 8.121514 8.986298 9.014970 8.226909 7.325937 31 C 11.740391 12.563286 12.574888 11.821202 10.999284 32 H 4.678245 4.772808 4.967121 4.919565 4.755412 33 H 4.032480 5.125722 6.056071 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852869 3.892032 2.678720 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976612 10.080022 10.554137 10.035327 8.985719 39 H 11.031965 12.028153 12.332332 11.727537 10.763996 40 H 9.855020 10.564330 10.383420 9.518044 8.774144 41 H 7.452870 8.249888 8.165905 7.306612 6.442629 42 H 4.060842 5.011503 5.103499 4.177003 2.931618 43 H 4.391984 5.617631 6.104352 5.447400 4.159511 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653915 5.333429 6.746658 7.322656 8.772074 34 H 3.866933 4.577223 6.213443 6.550992 7.915309 35 H 5.999171 7.045126 9.116272 8.855912 9.879651 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647432 10.996085 11.533888 10.819143 9.446566 34 H 8.922513 10.197889 10.571140 9.742747 8.401244 35 H 11.125427 12.142471 12.048386 10.912626 9.775034 36 H 6.239740 7.306054 7.292040 6.200285 4.906158 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565323 8.549950 7.267191 43 H 7.827265 9.079461 9.443456 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955299 4.960932 3.559171 0.000000 35 H 13.250278 5.575900 7.023545 4.254335 0.000000 36 H 8.606510 6.628861 5.417396 4.505787 5.822958 37 H 6.583060 10.696673 7.377577 6.956355 10.033139 38 H 4.568980 12.464735 9.390122 8.838456 11.407116 39 H 2.663520 14.570515 11.726229 11.011563 13.108706 40 H 2.667009 13.134229 11.431807 10.255665 11.027645 41 H 4.587230 10.723884 8.990720 7.845976 8.912995 42 H 10.886414 4.573895 3.830071 4.516613 6.137459 43 H 10.818443 5.148610 2.784522 4.423662 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521206 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083294 8.472485 10.382582 8.888067 43 H 3.386477 6.145433 7.774617 9.896398 9.167194 41 42 43 41 H 0.000000 42 H 6.529686 0.000000 43 H 6.794834 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430765826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5078272814 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2924 546. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000710 -0.000000054 -0.000000122 2 9 -0.000000920 0.000001087 0.000000348 3 9 0.000000427 -0.000000018 0.000000049 4 8 -0.000000710 0.000000050 -0.000000372 5 1 -0.000000917 0.000000235 -0.000000113 6 7 -0.000001449 -0.000000526 -0.000000489 7 7 -0.000000326 -0.000000514 -0.000000353 8 7 -0.000000797 -0.000000602 -0.000000411 9 7 0.000000290 -0.000000108 0.000000012 10 7 0.000001892 0.000000175 0.000000460 11 6 -0.000000815 -0.000000513 -0.000000363 12 6 -0.000000876 -0.000000557 -0.000000499 13 6 -0.000000379 -0.000000628 -0.000000385 14 6 -0.000000354 -0.000000218 -0.000000027 15 6 -0.000000309 0.000000171 -0.000000040 16 6 -0.000000644 0.000000484 0.000000168 17 6 -0.000000540 0.000000802 0.000000252 18 6 -0.000000120 0.000000750 0.000000346 19 6 0.000000232 0.000000553 0.000000321 20 6 0.000000150 0.000000154 0.000000061 21 6 0.000000006 -0.000000128 -0.000000007 22 6 0.000000072 -0.000000021 -0.000000049 23 6 -0.000000192 -0.000000017 -0.000000007 24 6 0.000000110 -0.000000010 0.000000011 25 6 0.000000564 0.000000027 0.000000125 26 6 0.000000444 0.000000043 0.000000095 27 6 0.000000796 0.000000122 0.000000198 28 6 0.000001250 0.000000097 0.000000300 29 6 0.000001339 0.000000065 0.000000352 30 6 0.000001014 0.000000043 0.000000235 31 6 0.000001606 0.000000129 0.000000348 32 1 -0.000000824 -0.000000471 -0.000000401 33 1 -0.000001348 -0.000000586 -0.000000514 34 1 -0.000000978 0.000000477 0.000000095 35 1 -0.000000075 0.000001078 0.000000502 36 1 0.000000379 -0.000000174 0.000000013 37 1 -0.000000463 -0.000000012 -0.000000078 38 1 0.000000109 -0.000000033 0.000000002 39 1 0.000000705 0.000000055 0.000000168 40 1 0.000001711 0.000000138 0.000000409 41 1 0.000001090 0.000000067 0.000000240 42 1 0.000000014 -0.000000769 -0.000000350 43 1 -0.000000455 -0.000000844 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000058 Search for a local minimum. Step number 30 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 3.27D-11 DEPred=-8.57D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00361 0.00552 0.00671 0.01114 Eigenvalues --- 0.01190 0.01498 0.01529 0.01611 0.01828 Eigenvalues --- 0.01840 0.01874 0.01957 0.02076 0.02117 Eigenvalues --- 0.02122 0.02129 0.02182 0.02188 0.02210 Eigenvalues --- 0.02225 0.02228 0.02252 0.02257 0.02259 Eigenvalues --- 0.02301 0.02353 0.02423 0.02506 0.02533 Eigenvalues --- 0.02624 0.03485 0.04262 0.05295 0.05437 Eigenvalues --- 0.05626 0.06167 0.06372 0.07168 0.07321 Eigenvalues --- 0.08087 0.08145 0.09289 0.12757 0.13163 Eigenvalues --- 0.15530 0.15742 0.15856 0.15935 0.15975 Eigenvalues --- 0.15999 0.16004 0.16014 0.16045 0.16119 Eigenvalues --- 0.16210 0.16391 0.19562 0.21518 0.22054 Eigenvalues --- 0.22818 0.23033 0.23293 0.23596 0.23792 Eigenvalues --- 0.23911 0.24304 0.24796 0.24886 0.24942 Eigenvalues --- 0.25045 0.25308 0.25852 0.26002 0.26308 Eigenvalues --- 0.27607 0.30387 0.32048 0.34237 0.34669 Eigenvalues --- 0.34909 0.35430 0.35531 0.35791 0.35863 Eigenvalues --- 0.35878 0.35913 0.35960 0.36038 0.36191 Eigenvalues --- 0.36394 0.36536 0.36943 0.38295 0.39599 Eigenvalues --- 0.40439 0.41135 0.41467 0.42357 0.42964 Eigenvalues --- 0.44039 0.44673 0.45147 0.45934 0.46189 Eigenvalues --- 0.46813 0.47263 0.47484 0.47507 0.49638 Eigenvalues --- 0.49794 0.51331 0.52279 0.52649 0.53909 Eigenvalues --- 0.54129 0.54284 0.54864 0.55685 0.56929 Eigenvalues --- 0.61011 0.67577 1.28773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.01732125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.18239426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01321 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05952 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08184 0.00000 0.00000 0.00007 0.00007 0.08191 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.257037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763647 2 9 0 -0.202196 7.355375 1.467767 3 9 0 3.056425 10.102785 4.835389 4 8 0 2.796148 5.892594 5.092502 5 1 0 1.848804 5.714518 5.058411 6 7 0 4.823079 6.250500 1.485236 7 7 0 4.793591 8.246658 2.542669 8 7 0 4.713245 7.233136 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200841 15.905144 11 6 0 4.861755 7.604470 1.395134 12 6 0 4.718889 6.055206 2.782125 13 6 0 4.478855 7.502935 4.825542 14 6 0 2.993707 7.285384 5.184841 15 6 0 2.087088 8.056263 4.170712 16 6 0 1.292216 7.347464 3.270807 17 6 0 0.558525 8.047967 2.330408 18 6 0 0.530574 9.442694 2.312193 19 6 0 1.358810 10.109775 3.179680 20 6 0 2.142555 9.441793 4.068038 21 6 0 2.642660 7.810296 6.510543 22 6 0 2.259800 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071203 6.442376 12.153586 27 6 0 0.701917 6.923082 13.395575 28 6 0 0.522759 8.296408 13.582289 29 6 0 0.718215 9.178822 12.516152 30 6 0 1.087089 8.688142 11.278260 31 6 0 0.141122 8.796492 14.864436 32 1 0 4.948577 8.130784 0.459511 33 1 0 4.647498 5.110847 3.293013 34 1 0 1.282532 6.268998 3.235238 35 1 0 -0.184747 9.941800 1.667759 36 1 0 2.662073 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986170 38 1 0 1.213263 5.378389 12.028475 39 1 0 0.553355 6.244533 14.222637 40 1 0 0.579257 10.239666 12.664840 41 1 0 1.240732 9.359622 10.446697 42 1 0 4.764464 8.531446 5.012102 43 1 0 5.076202 6.831551 5.439861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046832 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926307 4.226058 0.000000 5 H 2.758954 4.448791 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402286 4.153181 4.679869 7 N 6.506838 5.187262 3.423378 4.004129 4.627360 8 N 5.342677 5.295132 3.598166 2.868181 3.626759 9 N 2.595683 7.614727 4.747001 4.191295 4.212067 10 N 9.328705 14.554886 11.565239 11.689670 11.570506 11 C 7.256603 5.070594 4.619107 4.568127 5.105820 12 C 5.615689 5.256906 4.833485 3.010186 3.678986 13 C 4.290973 5.762696 2.963549 2.344348 3.189017 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013667 2.341855 3.626589 2.774352 2.484317 17 C 6.301078 1.342583 4.091053 4.157133 3.814683 18 C 7.037327 2.367890 3.630725 5.046400 4.814431 19 C 6.679938 3.599181 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641088 4.182854 2.858516 2.947242 23 C 1.690541 8.364381 6.603397 4.428987 4.329054 24 C 2.555284 8.505839 6.071004 4.887392 4.827541 25 C 3.984971 9.724769 7.069510 6.342644 6.259061 26 C 4.674701 10.800086 8.419959 7.289486 7.174674 27 C 6.049220 11.969832 9.430323 8.624890 8.502016 28 C 6.750804 12.172623 9.283895 9.111701 9.004501 29 C 6.299867 11.235610 8.081773 8.380196 8.300454 30 C 4.993849 9.984202 6.884045 6.999970 6.936078 31 C 8.173380 13.478332 10.525549 10.534348 10.419830 32 H 8.281714 5.305498 5.159200 5.577371 6.049531 33 H 5.087057 5.647032 5.461674 2.697552 3.363590 34 H 4.720889 2.551193 4.517201 2.425313 1.987982 35 H 8.016445 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123845 7.666864 5.200234 5.055208 38 H 4.384648 10.836999 8.801002 7.132857 7.007045 39 H 6.735512 12.825425 10.453319 9.408153 9.270498 40 H 7.131293 11.588971 8.213123 9.008437 8.941279 41 H 4.941493 9.312370 5.944392 6.565593 6.533771 42 H 4.923964 6.213949 2.327602 3.293065 4.054418 43 H 3.969368 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040938 0.000000 10 N 15.542093 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205762 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164164 2.849306 4.616941 12.003990 16 C 4.105921 3.687595 3.426777 5.547986 12.852856 17 C 4.704426 4.245034 4.375069 6.593156 13.643002 18 C 5.412906 4.433614 4.861375 6.833120 13.613078 19 C 5.455850 3.959130 4.426221 6.114046 12.849010 20 C 4.903104 3.283762 3.448183 5.019285 12.063055 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863628 1.335660 8.877601 23 C 8.501370 7.970776 6.863668 2.299955 7.750607 24 C 8.871694 7.989649 7.031737 1.340902 6.842422 25 C 10.289100 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483640 3.708945 4.818798 27 C 12.621113 11.673869 10.744345 4.846357 3.499170 28 C 13.000660 11.837047 11.031771 5.046300 2.586861 29 C 12.128729 10.814249 10.111908 4.202460 3.503208 30 C 10.761182 9.499664 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949471 4.088805 3.569096 5.754419 13.085429 35 H 6.223932 5.331305 5.868821 7.741076 14.256661 36 H 6.175007 4.658648 4.145983 2.549177 9.697105 37 H 9.242545 8.881201 7.718651 3.332259 7.688036 38 H 11.178159 10.536898 9.464310 4.064019 5.616910 39 H 13.433985 12.586094 11.606014 5.807212 3.477360 40 H 12.605832 11.144103 10.552584 4.838317 3.483999 41 H 10.139409 8.736999 8.110059 2.453995 5.639726 42 H 4.200587 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078637 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694702 3.549089 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661736 5.280882 4.386246 3.830241 2.393626 20 C 4.232520 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534409 3.599556 2.560171 3.594814 23 C 8.822360 7.251932 5.671774 4.726471 5.816651 24 C 8.984422 7.652579 5.718219 4.781010 5.730813 25 C 10.335722 9.076471 7.034695 6.144089 6.998103 26 C 11.465734 10.063787 8.150896 7.278056 8.207493 27 C 12.719242 11.381326 9.383333 8.532274 9.396855 28 C 12.955015 11.801442 9.641624 8.811633 9.543719 29 C 11.971824 10.977871 8.723330 7.906396 8.531138 30 C 10.634784 9.607634 7.385551 6.537024 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240319 3.472689 3.777320 2.786057 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774478 38 H 11.460143 9.911734 8.189019 7.324065 8.347396 39 H 13.599874 12.176733 10.261507 9.419153 10.328403 40 H 12.340597 11.502796 9.173394 8.396888 8.898933 41 H 9.905713 9.042257 6.747600 5.921361 6.465528 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246237 2.979550 22 C 4.472564 5.647185 6.065111 5.450817 4.267667 23 C 6.403468 7.596337 8.192031 7.743262 6.631949 24 C 6.511745 7.600306 7.965226 7.351661 6.274731 25 C 7.810268 8.809575 9.052888 8.381138 7.380232 26 C 8.931506 9.966724 10.302777 9.698636 8.690246 27 C 10.150836 11.123122 11.367460 10.721522 9.768433 28 C 10.383603 11.254680 11.328243 10.592524 9.718879 29 C 9.442444 10.249572 10.209095 9.404614 8.571378 30 C 8.121502 8.986282 9.014955 8.226900 7.325933 31 C 11.740397 12.563295 12.574898 11.821210 10.999289 32 H 4.678243 4.772806 4.967121 4.919569 4.755416 33 H 4.032476 5.125718 6.056069 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254658 8.451330 9.125505 8.748519 7.655330 38 H 8.976649 10.080071 10.554183 10.035356 8.985732 39 H 11.031997 12.028197 12.332374 11.727564 10.764010 40 H 9.854998 10.564301 10.383393 9.518027 8.774138 41 H 7.452840 8.249848 8.165867 7.306587 6.442618 42 H 4.060840 5.011502 5.103499 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727960 9.833636 9.944388 11.271183 33 H 4.653913 5.333425 6.746652 7.322651 8.772069 34 H 3.866934 4.577225 6.213450 6.550998 7.915315 35 H 5.999174 7.045131 9.116281 8.855921 9.879662 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109613 43 H 2.833096 3.577474 5.319546 5.504426 6.824488 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820178 11.500743 33 H 9.647415 10.996070 11.533883 10.819149 9.446572 34 H 8.922537 10.197911 10.571145 9.742736 8.401230 35 H 11.125464 12.142507 12.048398 10.912612 9.775016 36 H 6.239734 7.306049 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565324 8.549971 7.267213 43 H 7.827234 9.079435 9.443452 8.635719 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955304 4.960927 3.559164 0.000000 35 H 13.250290 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505787 5.822962 37 H 6.583054 10.696673 7.377573 6.956361 10.033148 38 H 4.568981 12.464718 9.390093 8.838495 11.407172 39 H 2.663520 14.570504 11.726207 11.011596 13.108758 40 H 2.667009 13.134246 11.431820 10.255642 11.027611 41 H 4.587230 10.723901 8.990736 7.845945 8.912949 42 H 10.886415 4.573895 3.830071 4.516610 6.137460 43 H 10.818440 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307552 4.943575 4.288180 0.000000 41 H 4.095055 4.776090 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472443 10.382552 8.888103 43 H 3.386476 6.145429 7.774562 9.896358 9.167229 41 42 43 41 H 0.000000 42 H 6.529731 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428129210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075636221 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000060 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3220 2530. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000522 -0.000000075 -0.000000178 2 9 -0.000000911 0.000001078 0.000000344 3 9 0.000000473 -0.000000225 -0.000000007 4 8 -0.000000865 -0.000000120 -0.000000129 5 1 -0.000000870 0.000000202 -0.000000053 6 7 -0.000001186 -0.000000493 -0.000000491 7 7 -0.000000513 -0.000000570 -0.000000357 8 7 -0.000000563 -0.000000564 -0.000000410 9 7 0.000000323 -0.000000031 0.000000086 10 7 0.000001892 0.000000174 0.000000452 11 6 -0.000000854 -0.000000522 -0.000000436 12 6 -0.000001216 -0.000000549 -0.000000493 13 6 -0.000000321 -0.000000564 -0.000000376 14 6 -0.000000350 -0.000000208 -0.000000163 15 6 -0.000000259 0.000000268 0.000000071 16 6 -0.000000634 0.000000480 0.000000112 17 6 -0.000000572 0.000000754 0.000000284 18 6 -0.000000126 0.000000822 0.000000359 19 6 0.000000239 0.000000489 0.000000293 20 6 0.000000165 0.000000197 0.000000158 21 6 0.000000002 -0.000000096 -0.000000077 22 6 -0.000000112 -0.000000123 -0.000000042 23 6 -0.000000319 -0.000000014 -0.000000083 24 6 0.000000245 -0.000000010 0.000000036 25 6 0.000000546 0.000000024 0.000000094 26 6 0.000000451 0.000000015 0.000000093 27 6 0.000000784 -0.000000015 0.000000159 28 6 0.000001253 0.000000107 0.000000275 29 6 0.000001388 0.000000132 0.000000267 30 6 0.000001014 0.000000071 0.000000234 31 6 0.000001579 0.000000170 0.000000462 32 1 -0.000000820 -0.000000479 -0.000000391 33 1 -0.000001324 -0.000000542 -0.000000555 34 1 -0.000000981 0.000000512 0.000000026 35 1 -0.000000067 0.000001072 0.000000500 36 1 0.000000366 -0.000000127 -0.000000002 37 1 -0.000000463 0.000000001 -0.000000110 38 1 0.000000077 -0.000000009 0.000000013 39 1 0.000000695 0.000000048 0.000000170 40 1 0.000001721 0.000000151 0.000000413 41 1 0.000001109 0.000000069 0.000000266 42 1 0.000000002 -0.000000680 -0.000000340 43 1 -0.000000476 -0.000000818 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 Search for a local minimum. Step number 31 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= 2.77D-11 DEPred=-1.26D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00382 0.00560 0.00674 0.01118 Eigenvalues --- 0.01193 0.01496 0.01528 0.01611 0.01816 Eigenvalues --- 0.01840 0.01875 0.01957 0.02076 0.02114 Eigenvalues --- 0.02122 0.02124 0.02182 0.02188 0.02208 Eigenvalues --- 0.02225 0.02228 0.02253 0.02257 0.02260 Eigenvalues --- 0.02301 0.02353 0.02424 0.02507 0.02534 Eigenvalues --- 0.02623 0.03444 0.04223 0.05297 0.05431 Eigenvalues --- 0.05625 0.06189 0.06376 0.07187 0.07334 Eigenvalues --- 0.08096 0.08152 0.09293 0.12759 0.13164 Eigenvalues --- 0.15528 0.15736 0.15851 0.15930 0.15974 Eigenvalues --- 0.16000 0.16003 0.16014 0.16037 0.16120 Eigenvalues --- 0.16218 0.16389 0.19469 0.21470 0.22055 Eigenvalues --- 0.22846 0.23043 0.23293 0.23595 0.23803 Eigenvalues --- 0.23911 0.24318 0.24802 0.24889 0.24940 Eigenvalues --- 0.25051 0.25328 0.25854 0.26045 0.26330 Eigenvalues --- 0.27597 0.30361 0.32202 0.34188 0.34673 Eigenvalues --- 0.34912 0.35427 0.35526 0.35785 0.35857 Eigenvalues --- 0.35878 0.35916 0.35960 0.36036 0.36183 Eigenvalues --- 0.36393 0.36524 0.36985 0.38191 0.39778 Eigenvalues --- 0.40413 0.41110 0.41501 0.42362 0.42965 Eigenvalues --- 0.44013 0.44673 0.45140 0.45986 0.46204 Eigenvalues --- 0.46852 0.47264 0.47495 0.47507 0.49654 Eigenvalues --- 0.49807 0.51334 0.52284 0.52664 0.53886 Eigenvalues --- 0.54039 0.54299 0.54800 0.55694 0.56931 Eigenvalues --- 0.60998 0.67656 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.61874289D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.44559412D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 -0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00004 -0.00004 -3.05949 D80 0.08191 -0.00000 0.00000 -0.00004 -0.00004 0.08187 D81 0.09467 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04715 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.096318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.329647 7.763649 2 9 0 -0.202200 7.355354 1.467772 3 9 0 3.056414 10.102785 4.835385 4 8 0 2.796159 5.892593 5.092506 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823085 6.250511 1.485235 7 7 0 4.793583 8.246669 2.542666 8 7 0 4.713247 7.233147 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200844 15.905142 11 6 0 4.861750 7.604481 1.395132 12 6 0 4.718897 6.055216 2.782124 13 6 0 4.478856 7.502945 4.825541 14 6 0 2.993710 7.285385 5.184842 15 6 0 2.087085 8.056258 4.170713 16 6 0 1.292216 7.347453 3.270810 17 6 0 0.558519 8.047951 2.330411 18 6 0 0.530561 9.442678 2.312194 19 6 0 1.358795 10.109764 3.179679 20 6 0 2.142545 9.441787 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259805 7.094263 7.630108 23 6 0 1.764501 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071158 6.442372 12.153575 27 6 0 0.701870 6.923079 13.395562 28 6 0 0.522758 8.296410 13.582288 29 6 0 0.718260 9.178827 12.516162 30 6 0 1.087134 8.688146 11.278271 31 6 0 0.141120 8.796494 14.864434 32 1 0 4.948568 8.130794 0.459508 33 1 0 4.647514 5.110857 3.293013 34 1 0 1.282537 6.268987 3.235242 35 1 0 -0.184764 9.941780 1.667762 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213178 5.378381 12.028455 39 1 0 0.553271 6.244526 14.222615 40 1 0 0.579338 10.239674 12.664859 41 1 0 1.240813 9.359629 10.446716 42 1 0 4.764459 8.531458 5.012099 43 1 0 5.076208 6.831565 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787884 4.926309 4.226057 0.000000 5 H 2.758951 4.448792 4.556860 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153184 4.679871 7 N 6.506838 5.187261 3.423373 4.004130 4.627361 8 N 5.342677 5.295133 3.598162 2.868182 3.626761 9 N 2.595683 7.614724 4.747002 4.191294 4.212065 10 N 9.328706 14.554882 11.565238 11.689669 11.570505 11 C 7.256603 5.070595 4.619103 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010188 3.678988 13 C 4.290973 5.762696 2.963546 2.344349 3.189018 14 C 3.325388 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814432 19 C 6.679936 3.599181 2.371354 4.848655 4.805000 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858515 2.947240 23 C 1.690541 8.364376 6.603396 4.428985 4.329050 24 C 2.555285 8.505835 6.071005 4.887391 4.827539 25 C 3.984971 9.724764 7.069510 6.342643 6.259058 26 C 4.674702 10.800062 8.419962 7.289484 7.174664 27 C 6.049220 11.969811 9.430325 8.624888 8.502007 28 C 6.750805 12.172618 9.283895 9.111700 9.004500 29 C 6.299868 11.235623 8.081769 8.380195 8.300459 30 C 4.993850 9.984217 6.884042 6.999969 6.936083 31 C 8.173381 13.478327 10.525548 10.534347 10.419829 32 H 8.281714 5.305498 5.159195 5.577372 6.049533 33 H 5.087060 5.647034 5.461671 2.697555 3.363593 34 H 4.720887 2.551193 4.517201 2.425315 1.987984 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368146 3.631955 37 H 2.421529 9.123840 7.666863 5.200231 5.055204 38 H 4.384648 10.836961 8.801009 7.132855 7.007029 39 H 6.735512 12.825393 10.453323 9.408151 9.270485 40 H 7.131294 11.588997 8.213117 9.008437 8.941288 41 H 4.941494 9.312402 5.944386 6.565593 6.533784 42 H 4.923964 6.213950 2.327598 3.293065 4.054419 43 H 3.969370 6.626720 3.891765 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765427 11.339974 15 C 4.237713 3.164162 2.849306 4.616939 12.003988 16 C 4.105922 3.687594 3.426778 5.547985 12.852853 17 C 4.704427 4.245033 4.375070 6.593154 13.642998 18 C 5.412906 4.433611 4.861374 6.833117 13.613073 19 C 5.455849 3.959126 4.426219 6.114044 12.849006 20 C 4.903102 3.283758 3.448181 5.019284 12.063052 21 C 5.695692 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750608 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310492 10.463340 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128725 10.814240 10.111900 4.202458 3.503208 30 C 10.761177 9.499655 8.764413 2.821170 4.821624 31 C 14.401590 13.182325 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088805 3.569098 5.754418 13.085427 35 H 6.223932 5.331303 5.868820 7.741074 14.256656 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242546 8.881200 7.718652 3.332259 7.688039 38 H 11.178171 10.536913 9.464328 4.064023 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477361 40 H 12.605824 11.144088 10.552570 4.838314 3.483999 41 H 10.139400 8.736982 8.110042 2.453990 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976773 43 H 4.005090 3.236684 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792673 19 C 4.661733 5.280880 4.386245 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251934 5.671775 4.726471 5.816648 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034696 6.144088 6.998101 26 C 11.465740 10.063796 8.150908 7.278057 8.207485 27 C 12.719247 11.381334 9.383344 8.532276 9.396848 28 C 12.955014 11.801443 9.641624 8.811633 9.543717 29 C 11.971817 10.977866 8.723321 7.906393 8.531141 30 C 10.634778 9.607629 7.385540 6.537021 7.205315 31 C 14.322268 13.208061 11.012203 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137493 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460155 9.911750 8.189041 7.324069 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328393 40 H 12.340585 11.502786 9.173376 8.396884 8.898939 41 H 9.905701 9.042245 6.747578 5.921356 6.465537 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600302 7.965222 7.351659 6.274729 25 C 7.810265 8.809570 9.052884 8.381135 7.380230 26 C 8.931492 9.966706 10.302759 9.698624 8.690241 27 C 10.150823 11.123104 11.367443 10.721510 9.768427 28 C 10.383600 11.254676 11.328239 10.592520 9.718877 29 C 9.442451 10.249582 10.209104 9.404619 8.571380 30 C 8.121511 8.986294 9.014966 8.226906 7.325936 31 C 11.740394 12.563291 12.574894 11.821207 10.999286 32 H 4.678243 4.772805 4.967119 4.919565 4.755413 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892033 2.678721 37 H 7.254654 8.451326 9.125501 8.748517 7.655328 38 H 8.976627 10.080041 10.554155 10.035339 8.985724 39 H 11.031977 12.028171 12.332349 11.727548 10.764002 40 H 9.855013 10.564321 10.383412 9.518039 8.774143 41 H 7.452860 8.249875 8.165893 7.306604 6.442625 42 H 4.060841 5.011502 5.103499 4.177004 2.931618 43 H 4.391983 5.617631 6.104351 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322654 8.772072 34 H 3.866934 4.577225 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833097 3.577475 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668742 13.850002 12.820171 11.500736 33 H 9.647425 10.996079 11.533886 10.819145 9.446568 34 H 8.922522 10.197898 10.571143 9.742744 8.401240 35 H 11.125442 12.142487 12.048393 10.912623 9.775030 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453780 9.565323 8.549958 7.267198 43 H 7.827253 9.079451 9.443454 8.635706 7.310722 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960928 3.559168 0.000000 35 H 13.250285 5.575898 7.023544 4.254336 0.000000 36 H 8.606510 6.628862 5.417396 4.505787 5.822960 37 H 6.583058 10.696673 7.377575 6.956358 10.033144 38 H 4.568981 12.464728 9.390110 8.838472 11.407138 39 H 2.663520 14.570510 11.726220 11.011576 13.108727 40 H 2.667009 13.134235 11.431811 10.255658 11.027635 41 H 4.587230 10.723890 8.990725 7.845966 8.912980 42 H 10.886414 4.573895 3.830071 4.516612 6.137459 43 H 10.818441 5.148610 2.784522 4.423661 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472469 10.382571 8.888080 43 H 3.386476 6.145431 7.774596 9.896383 9.167206 41 42 43 41 H 0.000000 42 H 6.529702 0.000000 43 H 6.794850 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430054181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077561161 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000038 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1963 726. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000636 -0.000000096 -0.000000150 2 9 -0.000000901 0.000001103 0.000000370 3 9 0.000000469 -0.000000083 0.000000043 4 8 -0.000000761 -0.000000041 -0.000000272 5 1 -0.000000889 0.000000224 -0.000000085 6 7 -0.000001348 -0.000000503 -0.000000479 7 7 -0.000000403 -0.000000541 -0.000000370 8 7 -0.000000729 -0.000000604 -0.000000399 9 7 0.000000312 -0.000000064 0.000000002 10 7 0.000001890 0.000000171 0.000000449 11 6 -0.000000823 -0.000000507 -0.000000397 12 6 -0.000000999 -0.000000554 -0.000000511 13 6 -0.000000379 -0.000000629 -0.000000369 14 6 -0.000000317 -0.000000142 -0.000000128 15 6 -0.000000308 0.000000153 0.000000017 16 6 -0.000000653 0.000000505 0.000000134 17 6 -0.000000543 0.000000804 0.000000247 18 6 -0.000000101 0.000000810 0.000000387 19 6 0.000000196 0.000000450 0.000000260 20 6 0.000000125 0.000000200 0.000000072 21 6 0.000000007 -0.000000128 -0.000000057 22 6 -0.000000002 -0.000000020 -0.000000012 23 6 -0.000000246 -0.000000034 -0.000000022 24 6 0.000000151 -0.000000020 0.000000014 25 6 0.000000562 0.000000018 0.000000141 26 6 0.000000443 0.000000028 0.000000085 27 6 0.000000800 0.000000040 0.000000184 28 6 0.000001248 0.000000098 0.000000292 29 6 0.000001354 0.000000117 0.000000301 30 6 0.000001023 0.000000055 0.000000225 31 6 0.000001592 0.000000159 0.000000427 32 1 -0.000000822 -0.000000475 -0.000000392 33 1 -0.000001344 -0.000000571 -0.000000522 34 1 -0.000000978 0.000000501 0.000000071 35 1 -0.000000057 0.000001057 0.000000520 36 1 0.000000374 -0.000000149 0.000000006 37 1 -0.000000464 -0.000000016 -0.000000084 38 1 0.000000098 -0.000000021 0.000000010 39 1 0.000000699 0.000000054 0.000000175 40 1 0.000001713 0.000000146 0.000000416 41 1 0.000001093 0.000000070 0.000000248 42 1 0.000000007 -0.000000730 -0.000000342 43 1 -0.000000453 -0.000000835 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000028 Search for a local minimum. Step number 32 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= -2.77D-11 DEPred=-4.10D-12 R= 6.77D+00 Trust test= 6.77D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00372 0.00559 0.00674 0.01116 Eigenvalues --- 0.01191 0.01496 0.01527 0.01611 0.01823 Eigenvalues --- 0.01840 0.01874 0.01952 0.02076 0.02117 Eigenvalues --- 0.02122 0.02129 0.02182 0.02188 0.02210 Eigenvalues --- 0.02225 0.02228 0.02253 0.02258 0.02259 Eigenvalues --- 0.02301 0.02353 0.02424 0.02507 0.02534 Eigenvalues --- 0.02623 0.03456 0.04242 0.05303 0.05437 Eigenvalues --- 0.05622 0.06172 0.06368 0.07182 0.07341 Eigenvalues --- 0.08095 0.08154 0.09293 0.12760 0.13162 Eigenvalues --- 0.15535 0.15733 0.15848 0.15929 0.15974 Eigenvalues --- 0.16000 0.16003 0.16014 0.16036 0.16121 Eigenvalues --- 0.16215 0.16410 0.19544 0.21491 0.22055 Eigenvalues --- 0.22824 0.23043 0.23293 0.23592 0.23785 Eigenvalues --- 0.23910 0.24314 0.24791 0.24892 0.24938 Eigenvalues --- 0.25050 0.25336 0.25855 0.26035 0.26317 Eigenvalues --- 0.27595 0.30367 0.32151 0.34190 0.34662 Eigenvalues --- 0.34909 0.35424 0.35526 0.35788 0.35859 Eigenvalues --- 0.35879 0.35918 0.35961 0.36038 0.36187 Eigenvalues --- 0.36397 0.36523 0.36957 0.38221 0.39586 Eigenvalues --- 0.40430 0.41098 0.41509 0.42364 0.42965 Eigenvalues --- 0.44005 0.44669 0.45144 0.45976 0.46203 Eigenvalues --- 0.46821 0.47262 0.47486 0.47506 0.49667 Eigenvalues --- 0.49783 0.51346 0.52283 0.52655 0.53861 Eigenvalues --- 0.54030 0.54296 0.54776 0.55697 0.56936 Eigenvalues --- 0.60959 0.67666 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.00384850D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.95070457D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08190 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.074666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202199 7.355371 1.467771 3 9 0 3.056424 10.102785 4.835389 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823079 6.250503 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233138 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861753 7.604473 1.395132 12 6 0 4.718890 6.055208 2.782124 13 6 0 4.478856 7.502936 4.825541 14 6 0 2.993709 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347462 3.270809 17 6 0 0.558523 8.047964 2.330410 18 6 0 0.530571 9.442691 2.312195 19 6 0 1.358807 10.109773 3.179681 20 6 0 2.142553 9.441792 4.068039 21 6 0 2.642662 7.810296 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071194 6.442376 12.153584 27 6 0 0.701907 6.923082 13.395572 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718223 9.178823 12.516154 30 6 0 1.087097 8.688143 11.278262 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948574 8.130786 0.459509 33 1 0 4.647501 5.110849 3.293012 34 1 0 1.282532 6.268996 3.235240 35 1 0 -0.184751 9.941796 1.667762 36 1 0 2.662074 8.883321 6.635870 37 1 0 1.583598 4.618167 9.986170 38 1 0 1.213246 5.378388 12.028471 39 1 0 0.553338 6.244532 14.222633 40 1 0 0.579272 10.239668 12.664843 41 1 0 1.240748 9.359624 10.446700 42 1 0 4.764464 8.531448 5.012100 43 1 0 5.076205 6.831553 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926307 4.226057 0.000000 5 H 2.758953 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153182 4.679869 7 N 6.506839 5.187263 3.423377 4.004129 4.627361 8 N 5.342678 5.295132 3.598165 2.868181 3.626759 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328706 14.554882 11.565239 11.689670 11.570505 11 C 7.256603 5.070595 4.619106 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010186 3.678986 13 C 4.290974 5.762696 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626589 2.774352 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046400 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389976 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603397 4.428986 4.329053 24 C 2.555285 8.505836 6.071005 4.887392 4.827541 25 C 3.984971 9.724766 7.069510 6.342644 6.259060 26 C 4.674701 10.800079 8.419960 7.289486 7.174672 27 C 6.049220 11.969826 9.430323 8.624889 8.502014 28 C 6.750805 12.172619 9.283895 9.111701 9.004501 29 C 6.299867 11.235609 8.081772 8.380196 8.300454 30 C 4.993849 9.984202 6.884045 6.999970 6.936078 31 C 8.173381 13.478328 10.525549 10.534348 10.419830 32 H 8.281714 5.305499 5.159198 5.577371 6.049531 33 H 5.087059 5.647033 5.461674 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987982 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421530 9.123842 7.666864 5.200233 5.055206 38 H 4.384648 10.836989 8.801004 7.132857 7.007042 39 H 6.735512 12.825416 10.453321 9.408153 9.270495 40 H 7.131293 11.588973 8.213122 9.008437 8.941280 41 H 4.941493 9.312373 5.944391 6.565593 6.533773 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105921 3.687596 3.426777 5.547985 12.852854 17 C 4.704426 4.245034 4.375070 6.593154 13.642999 18 C 5.412906 4.433614 4.861375 6.833118 13.613074 19 C 5.455849 3.959129 4.426221 6.114044 12.849008 20 C 4.903103 3.283761 3.448182 5.019284 12.063053 21 C 5.695691 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761181 9.499663 8.764420 2.821172 4.821624 31 C 14.401590 13.182327 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949472 4.088806 3.569097 5.754418 13.085427 35 H 6.223932 5.331305 5.868821 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178162 10.536902 9.464314 4.064020 5.616910 39 H 13.433988 12.586097 11.606018 5.807212 3.477360 40 H 12.605831 11.144100 10.552582 4.838316 3.483999 41 H 10.139408 8.736996 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775351 5.534410 3.599557 2.560171 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144089 6.998102 26 C 11.465735 10.063789 8.150900 7.278056 8.207490 27 C 12.719244 11.381329 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971822 10.977871 8.723329 7.906395 8.531138 30 C 10.634783 9.607634 7.385550 6.537023 7.205311 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460146 9.911739 8.189024 7.324066 8.347393 39 H 13.599877 12.176736 10.261511 9.419154 10.328400 40 H 12.340594 11.502795 9.173391 8.396888 8.898933 41 H 9.905711 9.042255 6.747597 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511743 7.600303 7.965223 7.351660 6.274730 25 C 7.810266 8.809572 9.052885 8.381136 7.380231 26 C 8.931502 9.966719 10.302772 9.698632 8.690245 27 C 10.150832 11.123116 11.367455 10.721518 9.768431 28 C 10.383601 11.254677 11.328240 10.592521 9.718878 29 C 9.442444 10.249571 10.209095 9.404613 8.571378 30 C 8.121502 8.986282 9.014955 8.226899 7.325933 31 C 11.740395 12.563292 12.574895 11.821208 10.999288 32 H 4.678243 4.772806 4.967121 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451328 9.125502 8.748518 7.655329 38 H 8.976643 10.080063 10.554176 10.035351 8.985730 39 H 11.031991 12.028189 12.332367 11.727560 10.764007 40 H 9.854999 10.564303 10.383394 9.518028 8.774138 41 H 7.452842 8.249851 8.165870 7.306588 6.442618 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653913 5.333426 6.746654 7.322652 8.772070 34 H 3.866933 4.577224 6.213448 6.550996 7.915313 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110158 5.919049 7.109614 43 H 2.833097 3.577475 5.319548 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435280 13.668740 13.850004 12.820176 11.500741 33 H 9.647418 10.996073 11.533885 10.819149 9.446572 34 H 8.922532 10.197907 10.571143 9.742736 8.401230 35 H 11.125457 12.142500 12.048394 10.912611 9.775016 36 H 6.239734 7.306050 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549969 7.267211 43 H 7.827239 9.079440 9.443455 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960928 3.559165 0.000000 35 H 13.250286 5.575900 7.023543 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377574 6.956359 10.033145 38 H 4.568981 12.464720 9.390097 8.838489 11.407163 39 H 2.663520 14.570505 11.726211 11.011590 13.108749 40 H 2.667009 13.134243 11.431819 10.255644 11.027612 41 H 4.587230 10.723899 8.990735 7.845947 8.912952 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943076 2.476325 42 H 2.679643 7.083294 8.472449 10.382556 8.888100 43 H 3.386476 6.145431 7.774570 9.896365 9.167227 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794875 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428578907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076085914 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2642 582. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000545 -0.000000065 -0.000000147 2 9 -0.000000911 0.000001076 0.000000339 3 9 0.000000497 -0.000000184 0.000000021 4 8 -0.000000848 -0.000000107 -0.000000153 5 1 -0.000000871 0.000000202 -0.000000059 6 7 -0.000001202 -0.000000499 -0.000000499 7 7 -0.000000506 -0.000000577 -0.000000356 8 7 -0.000000592 -0.000000572 -0.000000430 9 7 0.000000330 -0.000000005 0.000000054 10 7 0.000001892 0.000000175 0.000000455 11 6 -0.000000847 -0.000000505 -0.000000421 12 6 -0.000001188 -0.000000543 -0.000000472 13 6 -0.000000342 -0.000000581 -0.000000358 14 6 -0.000000365 -0.000000146 -0.000000181 15 6 -0.000000264 0.000000189 0.000000060 16 6 -0.000000618 0.000000512 0.000000121 17 6 -0.000000559 0.000000794 0.000000300 18 6 -0.000000129 0.000000804 0.000000360 19 6 0.000000212 0.000000495 0.000000262 20 6 0.000000148 0.000000159 0.000000145 21 6 0.000000010 -0.000000121 -0.000000083 22 6 -0.000000086 -0.000000110 -0.000000052 23 6 -0.000000302 -0.000000038 -0.000000098 24 6 0.000000225 -0.000000036 0.000000038 25 6 0.000000546 0.000000021 0.000000121 26 6 0.000000437 0.000000010 0.000000109 27 6 0.000000773 0.000000063 0.000000178 28 6 0.000001248 0.000000101 0.000000297 29 6 0.000001370 0.000000106 0.000000341 30 6 0.000001020 0.000000082 0.000000238 31 6 0.000001606 0.000000136 0.000000368 32 1 -0.000000819 -0.000000478 -0.000000395 33 1 -0.000001330 -0.000000550 -0.000000545 34 1 -0.000000983 0.000000515 0.000000040 35 1 -0.000000061 0.000001065 0.000000508 36 1 0.000000364 -0.000000130 0.000000005 37 1 -0.000000462 -0.000000000 -0.000000105 38 1 0.000000079 -0.000000015 0.000000007 39 1 0.000000695 0.000000055 0.000000155 40 1 0.000001727 0.000000139 0.000000407 41 1 0.000001111 0.000000076 0.000000251 42 1 0.000000004 -0.000000688 -0.000000341 43 1 -0.000000467 -0.000000823 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 Search for a local minimum. Step number 33 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= 3.37D-11 DEPred=-3.07D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00391 0.00556 0.00676 0.01122 Eigenvalues --- 0.01193 0.01495 0.01528 0.01611 0.01815 Eigenvalues --- 0.01840 0.01874 0.01953 0.02076 0.02115 Eigenvalues --- 0.02122 0.02123 0.02182 0.02188 0.02210 Eigenvalues --- 0.02225 0.02228 0.02253 0.02258 0.02260 Eigenvalues --- 0.02301 0.02353 0.02424 0.02507 0.02535 Eigenvalues --- 0.02623 0.03443 0.04222 0.05310 0.05432 Eigenvalues --- 0.05622 0.06189 0.06372 0.07193 0.07352 Eigenvalues --- 0.08102 0.08160 0.09299 0.12759 0.13163 Eigenvalues --- 0.15534 0.15737 0.15850 0.15926 0.15975 Eigenvalues --- 0.16000 0.16003 0.16013 0.16034 0.16121 Eigenvalues --- 0.16220 0.16401 0.19492 0.21516 0.22056 Eigenvalues --- 0.22850 0.23052 0.23290 0.23590 0.23789 Eigenvalues --- 0.23912 0.24322 0.24795 0.24895 0.24935 Eigenvalues --- 0.25055 0.25353 0.25855 0.26061 0.26335 Eigenvalues --- 0.27592 0.30406 0.32261 0.34184 0.34663 Eigenvalues --- 0.34909 0.35424 0.35525 0.35787 0.35857 Eigenvalues --- 0.35879 0.35920 0.35961 0.36037 0.36187 Eigenvalues --- 0.36400 0.36525 0.36978 0.38229 0.39641 Eigenvalues --- 0.40419 0.41112 0.41529 0.42372 0.42965 Eigenvalues --- 0.43993 0.44658 0.45145 0.46013 0.46210 Eigenvalues --- 0.46837 0.47262 0.47492 0.47510 0.49673 Eigenvalues --- 0.49772 0.51356 0.52283 0.52652 0.53852 Eigenvalues --- 0.53993 0.54295 0.54749 0.55701 0.56939 Eigenvalues --- 0.60956 0.67672 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.69645021D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06152518D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08190 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.313433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202199 7.355343 1.467772 3 9 0 3.056404 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714509 5.058417 6 7 0 4.823088 6.250515 1.485236 7 7 0 4.793580 8.246674 2.542666 8 7 0 4.713247 7.233152 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200846 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718901 6.055221 2.782125 13 6 0 4.478855 7.502951 4.825540 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292216 7.347448 3.270810 17 6 0 0.558517 8.047943 2.330411 18 6 0 0.530554 9.442669 2.312194 19 6 0 1.358785 10.109759 3.179678 20 6 0 2.142538 9.441785 4.068036 21 6 0 2.642660 7.810299 6.510543 22 6 0 2.259807 7.094263 7.630109 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071134 6.442370 12.153569 27 6 0 0.701846 6.923078 13.395556 28 6 0 0.522759 8.296410 13.582288 29 6 0 0.718285 9.178829 12.516168 30 6 0 1.087159 8.688148 11.278277 31 6 0 0.141121 8.796495 14.864434 32 1 0 4.948565 8.130799 0.459507 33 1 0 4.647521 5.110862 3.293014 34 1 0 1.282541 6.268981 3.235242 35 1 0 -0.184773 9.941768 1.667761 36 1 0 2.662064 8.883324 6.635868 37 1 0 1.583622 4.618165 9.986174 38 1 0 1.213134 5.378377 12.028444 39 1 0 0.553228 6.244523 14.222605 40 1 0 0.579381 10.239678 12.664869 41 1 0 1.240856 9.359632 10.446727 42 1 0 4.764456 8.531465 5.012098 43 1 0 5.076210 6.831573 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556860 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679871 7 N 6.506838 5.187261 3.423374 4.004129 4.627361 8 N 5.342678 5.295132 3.598163 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191294 4.212065 10 N 9.328707 14.554883 11.565236 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568129 5.105821 12 C 5.615691 5.256907 4.833483 3.010188 3.678988 13 C 4.290974 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603396 4.428985 4.329050 24 C 2.555285 8.505835 6.071004 4.887391 4.827539 25 C 3.984971 9.724765 7.069510 6.342644 6.259058 26 C 4.674702 10.800053 8.419963 7.289485 7.174661 27 C 6.049221 11.969803 9.430325 8.624888 8.502005 28 C 6.750806 12.172619 9.283893 9.111701 9.004500 29 C 6.299868 11.235633 8.081766 8.380195 8.300462 30 C 4.993850 9.984228 6.884039 6.999970 6.936088 31 C 8.173382 13.478329 10.525546 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577372 6.049532 33 H 5.087060 5.647034 5.461672 2.697555 3.363593 34 H 4.720887 2.551193 4.517201 2.425314 1.987984 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200231 5.055204 38 H 4.384649 10.836944 8.801011 7.132856 7.007023 39 H 6.735513 12.825379 10.453325 9.408151 9.270481 40 H 7.131295 11.589013 8.213112 9.008437 8.941294 41 H 4.941495 9.312422 5.944380 6.565593 6.533791 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338367 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105922 3.687594 3.426777 5.547985 12.852854 17 C 4.704427 4.245032 4.375069 6.593154 13.642999 18 C 5.412907 4.433612 4.861374 6.833118 13.613073 19 C 5.455849 3.959127 4.426220 6.114044 12.849005 20 C 4.903103 3.283759 3.448181 5.019284 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310495 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128722 10.814236 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088805 3.569097 5.754419 13.085429 35 H 6.223932 5.331303 5.868820 7.741074 14.256656 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688041 38 H 11.178177 10.536922 9.464338 4.064024 5.616909 39 H 13.433998 12.586110 11.606034 5.807214 3.477361 40 H 12.605819 11.144081 10.552562 4.838313 3.483999 41 H 10.139395 8.736973 8.110033 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236684 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830240 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034696 6.144088 6.998101 26 C 11.465743 10.063799 8.150914 7.278059 8.207483 27 C 12.719250 11.381337 9.383348 8.532277 9.396846 28 C 12.955014 11.801443 9.641623 8.811633 9.543717 29 C 11.971813 10.977862 8.723315 7.906392 8.531143 30 C 10.634774 9.607625 7.385534 6.537020 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670556 6.774476 38 H 11.460162 9.911758 8.189052 7.324072 8.347381 39 H 13.599887 12.176750 10.261531 9.419157 10.328389 40 H 12.340580 11.502780 9.173367 8.396882 8.898943 41 H 9.905695 9.042237 6.747566 5.921354 6.465543 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246235 2.979549 22 C 4.472563 5.647184 6.065109 5.450816 4.267666 23 C 6.403464 7.596333 8.192026 7.743259 6.631946 24 C 6.511743 7.600302 7.965222 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381135 7.380230 26 C 8.931486 9.966698 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367437 10.721505 9.768424 28 C 10.383601 11.254676 11.328239 10.592519 9.718876 29 C 9.442457 10.249589 10.209111 9.404622 8.571381 30 C 8.121517 8.986302 9.014974 8.226911 7.325937 31 C 11.740395 12.563291 12.574893 11.821205 10.999285 32 H 4.678242 4.772804 4.967119 4.919566 4.755413 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852871 3.892034 2.678721 37 H 7.254654 8.451326 9.125501 8.748516 7.655328 38 H 8.976617 10.080028 10.554142 10.035330 8.985721 39 H 11.031970 12.028160 12.332338 11.727540 10.763998 40 H 9.855023 10.564334 10.383424 9.518046 8.774145 41 H 7.452872 8.249891 8.165908 7.306613 6.442629 42 H 4.060841 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213446 6.550996 7.915313 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668745 13.850002 12.820168 11.500733 33 H 9.647429 10.996082 11.533886 10.819141 9.446564 34 H 8.922517 10.197894 10.571144 9.742750 8.401247 35 H 11.125433 12.142478 12.048392 10.912632 9.775039 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453786 9.565322 8.549950 7.267190 43 H 7.827261 9.079458 9.443454 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955303 4.960927 3.559167 0.000000 35 H 13.250285 5.575898 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417396 4.505788 5.822961 37 H 6.583060 10.696673 7.377575 6.956358 10.033143 38 H 4.568980 12.464733 9.390118 8.838461 11.407123 39 H 2.663520 14.570514 11.726226 11.011568 13.108714 40 H 2.667009 13.134230 11.431805 10.255668 11.027650 41 H 4.587230 10.723884 8.990719 7.845978 8.912998 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083293 8.472483 10.382580 8.888067 43 H 3.386476 6.145431 7.774612 9.896394 9.167193 41 42 43 41 H 0.000000 42 H 6.529687 0.000000 43 H 6.794833 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429771629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077278615 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000050 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2413 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2239 2120. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000615 -0.000000098 -0.000000193 2 9 -0.000000897 0.000001111 0.000000381 3 9 0.000000469 -0.000000104 0.000000034 4 8 -0.000000821 -0.000000073 -0.000000234 5 1 -0.000000839 0.000000231 -0.000000079 6 7 -0.000001351 -0.000000514 -0.000000468 7 7 -0.000000420 -0.000000549 -0.000000370 8 7 -0.000000728 -0.000000590 -0.000000373 9 7 0.000000306 -0.000000064 0.000000022 10 7 0.000001883 0.000000175 0.000000462 11 6 -0.000000805 -0.000000502 -0.000000412 12 6 -0.000001006 -0.000000562 -0.000000530 13 6 -0.000000367 -0.000000623 -0.000000379 14 6 -0.000000283 -0.000000189 -0.000000098 15 6 -0.000000326 0.000000253 0.000000007 16 6 -0.000000668 0.000000491 0.000000128 17 6 -0.000000560 0.000000739 0.000000225 18 6 -0.000000106 0.000000826 0.000000378 19 6 0.000000253 0.000000456 0.000000313 20 6 0.000000109 0.000000192 0.000000061 21 6 -0.000000000 -0.000000132 -0.000000036 22 6 -0.000000007 -0.000000018 -0.000000051 23 6 -0.000000262 -0.000000014 -0.000000002 24 6 0.000000159 -0.000000020 0.000000001 25 6 0.000000566 0.000000015 0.000000135 26 6 0.000000443 0.000000024 0.000000100 27 6 0.000000809 0.000000032 0.000000184 28 6 0.000001241 0.000000111 0.000000304 29 6 0.000001351 0.000000108 0.000000283 30 6 0.000001012 0.000000077 0.000000239 31 6 0.000001603 0.000000150 0.000000406 32 1 -0.000000823 -0.000000475 -0.000000388 33 1 -0.000001343 -0.000000558 -0.000000529 34 1 -0.000000976 0.000000511 0.000000057 35 1 -0.000000066 0.000001065 0.000000508 36 1 0.000000384 -0.000000154 -0.000000002 37 1 -0.000000467 -0.000000015 -0.000000083 38 1 0.000000103 -0.000000019 0.000000010 39 1 0.000000704 0.000000056 0.000000170 40 1 0.000001711 0.000000140 0.000000411 41 1 0.000001089 0.000000062 0.000000250 42 1 0.000000007 -0.000000729 -0.000000341 43 1 -0.000000467 -0.000000820 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 34 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= -2.68D-11 DEPred=-6.31D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00370 0.00556 0.00674 0.01116 Eigenvalues --- 0.01191 0.01491 0.01529 0.01611 0.01827 Eigenvalues --- 0.01840 0.01874 0.01952 0.02077 0.02118 Eigenvalues --- 0.02122 0.02134 0.02182 0.02188 0.02212 Eigenvalues --- 0.02225 0.02229 0.02253 0.02259 0.02260 Eigenvalues --- 0.02302 0.02353 0.02424 0.02507 0.02534 Eigenvalues --- 0.02624 0.03444 0.04238 0.05310 0.05434 Eigenvalues --- 0.05620 0.06172 0.06365 0.07182 0.07355 Eigenvalues --- 0.08099 0.08158 0.09298 0.12760 0.13161 Eigenvalues --- 0.15527 0.15733 0.15843 0.15925 0.15974 Eigenvalues --- 0.16000 0.16003 0.16013 0.16032 0.16121 Eigenvalues --- 0.16216 0.16417 0.19525 0.21479 0.22056 Eigenvalues --- 0.22843 0.23053 0.23291 0.23589 0.23780 Eigenvalues --- 0.23912 0.24320 0.24793 0.24897 0.24934 Eigenvalues --- 0.25054 0.25359 0.25858 0.26070 0.26346 Eigenvalues --- 0.27590 0.30409 0.32252 0.34189 0.34665 Eigenvalues --- 0.34910 0.35424 0.35524 0.35787 0.35857 Eigenvalues --- 0.35879 0.35921 0.35961 0.36037 0.36191 Eigenvalues --- 0.36403 0.36525 0.36980 0.38222 0.39560 Eigenvalues --- 0.40414 0.41109 0.41532 0.42379 0.42966 Eigenvalues --- 0.43990 0.44660 0.45146 0.46025 0.46217 Eigenvalues --- 0.46820 0.47262 0.47483 0.47513 0.49646 Eigenvalues --- 0.49792 0.51370 0.52283 0.52656 0.53868 Eigenvalues --- 0.53977 0.54297 0.54725 0.55701 0.56945 Eigenvalues --- 0.60942 0.67708 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.11668797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04850724D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05952 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00007 0.00007 0.08191 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.971944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202198 7.355377 1.467769 3 9 0 3.056428 10.102784 4.835389 4 8 0 2.796148 5.892593 5.092503 5 1 0 1.848804 5.714518 5.058413 6 7 0 4.823078 6.250500 1.485235 7 7 0 4.793590 8.246658 2.542669 8 7 0 4.713246 7.233135 3.432941 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200841 15.905144 11 6 0 4.861754 7.604470 1.395133 12 6 0 4.718888 6.055205 2.782124 13 6 0 4.478855 7.502934 4.825541 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087089 8.056263 4.170713 16 6 0 1.292216 7.347464 3.270809 17 6 0 0.558525 8.047968 2.330409 18 6 0 0.530575 9.442694 2.312194 19 6 0 1.358812 10.109775 3.179680 20 6 0 2.142557 9.441793 4.068038 21 6 0 2.642661 7.810296 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071206 6.442377 12.153587 27 6 0 0.701919 6.923083 13.395575 28 6 0 0.522758 8.296408 13.582289 29 6 0 0.718211 9.178822 12.516151 30 6 0 1.087086 8.688142 11.278259 31 6 0 0.141120 8.796492 14.864436 32 1 0 4.948576 8.130784 0.459510 33 1 0 4.647498 5.110846 3.293012 34 1 0 1.282530 6.268998 3.235239 35 1 0 -0.184746 9.941801 1.667761 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583592 4.618167 9.986169 38 1 0 1.213269 5.378390 12.028476 39 1 0 0.553359 6.244533 14.222638 40 1 0 0.579251 10.239665 12.664838 41 1 0 1.240727 9.359622 10.446695 42 1 0 4.764465 8.531445 5.012101 43 1 0 5.076203 6.831550 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402284 4.153182 4.679870 7 N 6.506839 5.187263 3.423376 4.004129 4.627361 8 N 5.342677 5.295132 3.598165 2.868181 3.626760 9 N 2.595683 7.614726 4.747002 4.191295 4.212065 10 N 9.328705 14.554884 11.565241 11.689669 11.570505 11 C 7.256603 5.070595 4.619105 4.568128 5.105821 12 C 5.615690 5.256906 4.833484 3.010186 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626589 2.774352 2.484318 17 C 6.301077 1.342583 4.091053 4.157133 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599180 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869294 2.389975 2.670427 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428986 4.329052 24 C 2.555285 8.505837 6.071005 4.887392 4.827540 25 C 3.984971 9.724767 7.069511 6.342644 6.259059 26 C 4.674701 10.800085 8.419959 7.289485 7.174673 27 C 6.049220 11.969831 9.430324 8.624889 8.502014 28 C 6.750804 12.172620 9.283896 9.111701 9.004500 29 C 6.299867 11.235606 8.081774 8.380195 8.300452 30 C 4.993849 9.984199 6.884047 6.999969 6.936076 31 C 8.173380 13.478329 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159198 5.577371 6.049532 33 H 5.087058 5.647032 5.461673 2.697553 3.363591 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200233 5.055206 38 H 4.384648 10.836999 8.801002 7.132856 7.007044 39 H 6.735512 12.825425 10.453320 9.408153 9.270497 40 H 7.131293 11.588966 8.213125 9.008437 8.941277 41 H 4.941493 9.312365 5.944394 6.565592 6.533769 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537417 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440041 12 C 1.315643 2.205761 1.345776 6.810953 14.352622 13 C 3.583954 2.421506 1.437730 4.704419 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339976 15 C 4.237712 3.164163 2.849306 4.616940 12.003990 16 C 4.105921 3.687596 3.426777 5.547986 12.852855 17 C 4.704426 4.245034 4.375069 6.593155 13.643001 18 C 5.412906 4.433613 4.861374 6.833119 13.613076 19 C 5.455849 3.959128 4.426220 6.114046 12.849010 20 C 4.903103 3.283760 3.448182 5.019285 12.063055 21 C 5.695691 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483640 3.708945 4.818798 27 C 12.621114 11.673868 10.744345 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128730 10.814250 10.111909 4.202460 3.503208 30 C 10.761183 9.499665 8.764423 2.821172 4.821624 31 C 14.401590 13.182327 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085428 35 H 6.223931 5.331304 5.868820 7.741076 14.256660 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718652 3.332259 7.688035 38 H 11.178159 10.536898 9.464309 4.064019 5.616910 39 H 13.433985 12.586094 11.606014 5.807212 3.477360 40 H 12.605833 11.144104 10.552586 4.838317 3.483999 41 H 10.139410 8.737000 8.110061 2.453995 5.639726 42 H 4.200587 2.485970 2.044989 4.783576 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034696 6.144088 6.998103 26 C 11.465734 10.063787 8.150896 7.278055 8.207492 27 C 12.719242 11.381327 9.383334 8.532274 9.396855 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971824 10.977872 8.723332 7.906396 8.531137 30 C 10.634785 9.607635 7.385552 6.537024 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786057 2.171806 35 H 5.568178 6.355553 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774478 38 H 11.460143 9.911734 8.189018 7.324065 8.347396 39 H 13.599874 12.176734 10.261507 9.419153 10.328402 40 H 12.340597 11.502797 9.173396 8.396889 8.898932 41 H 9.905714 9.042258 6.747602 5.921361 6.465526 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979550 22 C 4.472563 5.647185 6.065110 5.450817 4.267667 23 C 6.403466 7.596336 8.192030 7.743262 6.631949 24 C 6.511744 7.600304 7.965225 7.351661 6.274731 25 C 7.810266 8.809573 9.052887 8.381138 7.380232 26 C 8.931505 9.966724 10.302777 9.698636 8.690247 27 C 10.150835 11.123121 11.367460 10.721522 9.768433 28 C 10.383602 11.254678 11.328242 10.592523 9.718879 29 C 9.442442 10.249569 10.209093 9.404613 8.571378 30 C 8.121500 8.986279 9.014953 8.226899 7.325933 31 C 11.740396 12.563293 12.574897 11.821210 10.999289 32 H 4.678243 4.772806 4.967120 4.919567 4.755414 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254656 8.451329 9.125503 8.748519 7.655330 38 H 8.976649 10.080071 10.554183 10.035357 8.985732 39 H 11.031996 12.028196 12.332374 11.727565 10.764010 40 H 9.854996 10.564298 10.383390 9.518026 8.774138 41 H 7.452837 8.249845 8.165864 7.306585 6.442617 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271183 33 H 4.653913 5.333426 6.746653 7.322652 8.772070 34 H 3.866933 4.577225 6.213448 6.550996 7.915314 35 H 5.999174 7.045131 9.116280 8.855920 9.879661 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833096 3.577475 5.319548 5.504427 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820178 11.500743 33 H 9.647416 10.996071 11.533885 10.819150 9.446574 34 H 8.922536 10.197910 10.571144 9.742733 8.401228 35 H 11.125464 12.142507 12.048397 10.912610 9.775014 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306936 9.453769 9.565324 8.549973 7.267215 43 H 7.827234 9.079435 9.443454 8.635721 7.310739 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960928 3.559165 0.000000 35 H 13.250289 5.575899 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583054 10.696674 7.377574 6.956360 10.033146 38 H 4.568981 12.464717 9.390093 8.838495 11.407173 39 H 2.663520 14.570503 11.726207 11.011595 13.108758 40 H 2.667009 13.134246 11.431822 10.255639 11.027608 41 H 4.587230 10.723901 8.990738 7.845942 8.912946 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095056 4.776090 4.284039 4.943076 2.476325 42 H 2.679643 7.083294 8.472442 10.382551 8.888105 43 H 3.386476 6.145431 7.774561 9.896358 9.167232 41 42 43 41 H 0.000000 42 H 6.529734 0.000000 43 H 6.794883 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428490860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075997863 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000060 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2692. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1894 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2439 2414. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000560 -0.000000071 -0.000000122 2 9 -0.000000911 0.000001066 0.000000330 3 9 0.000000494 -0.000000171 0.000000029 4 8 -0.000000839 -0.000000102 -0.000000171 5 1 -0.000000868 0.000000202 -0.000000073 6 7 -0.000001221 -0.000000498 -0.000000497 7 7 -0.000000493 -0.000000558 -0.000000365 8 7 -0.000000608 -0.000000582 -0.000000446 9 7 0.000000329 -0.000000026 0.000000024 10 7 0.000001896 0.000000178 0.000000459 11 6 -0.000000846 -0.000000502 -0.000000413 12 6 -0.000001161 -0.000000557 -0.000000471 13 6 -0.000000367 -0.000000587 -0.000000350 14 6 -0.000000346 -0.000000113 -0.000000194 15 6 -0.000000256 0.000000128 0.000000085 16 6 -0.000000605 0.000000513 0.000000133 17 6 -0.000000564 0.000000815 0.000000292 18 6 -0.000000123 0.000000820 0.000000372 19 6 0.000000187 0.000000503 0.000000236 20 6 0.000000147 0.000000174 0.000000138 21 6 0.000000001 -0.000000109 -0.000000093 22 6 -0.000000096 -0.000000098 -0.000000009 23 6 -0.000000285 -0.000000031 -0.000000099 24 6 0.000000222 -0.000000033 0.000000050 25 6 0.000000541 0.000000026 0.000000118 26 6 0.000000443 0.000000006 0.000000078 27 6 0.000000766 0.000000037 0.000000181 28 6 0.000001252 0.000000104 0.000000293 29 6 0.000001383 0.000000129 0.000000323 30 6 0.000001032 0.000000063 0.000000225 31 6 0.000001591 0.000000142 0.000000394 32 1 -0.000000819 -0.000000479 -0.000000391 33 1 -0.000001330 -0.000000551 -0.000000538 34 1 -0.000000987 0.000000505 0.000000045 35 1 -0.000000057 0.000001057 0.000000519 36 1 0.000000367 -0.000000132 0.000000007 37 1 -0.000000458 0.000000002 -0.000000111 38 1 0.000000068 -0.000000010 0.000000011 39 1 0.000000691 0.000000049 0.000000161 40 1 0.000001729 0.000000145 0.000000410 41 1 0.000001113 0.000000074 0.000000261 42 1 0.000000010 -0.000000700 -0.000000341 43 1 -0.000000463 -0.000000828 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000020 Search for a local minimum. Step number 35 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= 2.50D-11 DEPred=-9.97D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00400 0.00554 0.00680 0.01124 Eigenvalues --- 0.01194 0.01493 0.01528 0.01611 0.01814 Eigenvalues --- 0.01840 0.01874 0.01953 0.02077 0.02114 Eigenvalues --- 0.02122 0.02123 0.02182 0.02188 0.02211 Eigenvalues --- 0.02225 0.02228 0.02253 0.02258 0.02260 Eigenvalues --- 0.02302 0.02354 0.02425 0.02507 0.02535 Eigenvalues --- 0.02622 0.03437 0.04226 0.05320 0.05434 Eigenvalues --- 0.05622 0.06193 0.06374 0.07199 0.07367 Eigenvalues --- 0.08105 0.08167 0.09303 0.12760 0.13160 Eigenvalues --- 0.15532 0.15736 0.15851 0.15921 0.15975 Eigenvalues --- 0.16000 0.16003 0.16013 0.16033 0.16120 Eigenvalues --- 0.16221 0.16406 0.19520 0.21533 0.22057 Eigenvalues --- 0.22857 0.23060 0.23288 0.23586 0.23781 Eigenvalues --- 0.23914 0.24328 0.24796 0.24901 0.24934 Eigenvalues --- 0.25058 0.25379 0.25858 0.26084 0.26353 Eigenvalues --- 0.27590 0.30469 0.32307 0.34179 0.34664 Eigenvalues --- 0.34908 0.35424 0.35524 0.35788 0.35857 Eigenvalues --- 0.35880 0.35923 0.35961 0.36037 0.36190 Eigenvalues --- 0.36407 0.36526 0.36996 0.38240 0.39558 Eigenvalues --- 0.40438 0.41113 0.41555 0.42387 0.42966 Eigenvalues --- 0.43991 0.44658 0.45149 0.46050 0.46227 Eigenvalues --- 0.46823 0.47261 0.47489 0.47517 0.49626 Eigenvalues --- 0.49801 0.51375 0.52283 0.52650 0.53857 Eigenvalues --- 0.53972 0.54291 0.54710 0.55706 0.56945 Eigenvalues --- 0.60944 0.67699 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.14745098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45263 0.54737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 0.00000 -0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 -0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 -0.00000 0.00000 -0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 0.00000 1.94266 A23 1.95929 -0.00000 -0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 -0.00000 0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 -0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 -0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 -0.00000 0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 -0.00000 0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 -0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 -0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 -0.00000 0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 -0.00004 -0.00000 -0.00004 -3.05949 D80 0.08191 -0.00000 -0.00004 -0.00000 -0.00004 0.08188 D81 0.09467 -0.00000 -0.00004 -0.00000 -0.00004 0.09463 D82 -3.04715 -0.00000 -0.00004 -0.00000 -0.00004 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.077951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230132 5.329646 7.763648 2 9 0 -0.202201 7.355358 1.467775 3 9 0 3.056417 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848815 5.714513 5.058415 6 7 0 4.823082 6.250509 1.485234 7 7 0 4.793585 8.246667 2.542666 8 7 0 4.713247 7.233145 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861750 7.604479 1.395131 12 6 0 4.718895 6.055214 2.782123 13 6 0 4.478857 7.502943 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347455 3.270811 17 6 0 0.558519 8.047954 2.330413 18 6 0 0.530562 9.442681 2.312197 19 6 0 1.358797 10.109766 3.179681 20 6 0 2.142547 9.441789 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764498 5.490336 9.380836 24 6 0 1.654690 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071165 6.442373 12.153577 27 6 0 0.701878 6.923080 13.395564 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718251 9.178826 12.516160 30 6 0 1.087126 8.688146 11.278268 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130793 0.459507 33 1 0 4.647511 5.110855 3.293012 34 1 0 1.282536 6.268989 3.235243 35 1 0 -0.184763 9.941783 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583608 4.618166 9.986171 38 1 0 1.213193 5.378383 12.028458 39 1 0 0.553285 6.244528 14.222619 40 1 0 0.579322 10.239673 12.664854 41 1 0 1.240798 9.359628 10.446712 42 1 0 4.764462 8.531456 5.012099 43 1 0 5.076209 6.831562 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153182 4.679869 7 N 6.506839 5.187263 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565238 11.689670 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505832 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800063 8.419961 7.289486 7.174667 27 C 6.049220 11.969811 9.430324 8.624889 8.502009 28 C 6.750805 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235616 8.081769 8.380196 8.300458 30 C 4.993849 9.984211 6.884042 6.999970 6.936082 31 C 8.173381 13.478324 10.525548 10.534348 10.419830 32 H 8.281715 5.305500 5.159197 5.577371 6.049531 33 H 5.087060 5.647034 5.461673 2.697553 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123838 7.666864 5.200233 5.055205 38 H 4.384648 10.836965 8.801007 7.132857 7.007033 39 H 6.735512 12.825395 10.453323 9.408152 9.270488 40 H 7.131294 11.588988 8.213118 9.008437 8.941287 41 H 4.941494 9.312393 5.944386 6.565593 6.533781 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433614 4.861375 6.833115 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849004 20 C 4.903103 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310492 10.463340 9.483649 3.708946 4.818798 27 C 12.621119 11.673874 10.744353 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499657 8.764415 2.821170 4.821625 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223933 5.331306 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688039 38 H 11.178170 10.536912 9.464326 4.064022 5.616910 39 H 13.433993 12.586104 11.606026 5.807213 3.477361 40 H 12.605825 11.144091 10.552574 4.838315 3.483999 41 H 10.139402 8.736986 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465740 10.063795 8.150908 7.278057 8.207486 27 C 12.719247 11.381334 9.383343 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977867 8.723324 7.906394 8.531139 30 C 10.634779 9.607630 7.385543 6.537022 7.205313 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460154 9.911749 8.189038 7.324069 8.347386 39 H 13.599882 12.176744 10.261521 9.419155 10.328394 40 H 12.340588 11.502788 9.173381 8.396885 8.898937 41 H 9.905704 9.042247 6.747583 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931492 9.966706 10.302759 9.698624 8.690240 27 C 10.150823 11.123105 11.367443 10.721510 9.768426 28 C 10.383598 11.254674 11.328236 10.592518 9.718875 29 C 9.442448 10.249576 10.209099 9.404615 8.571378 30 C 8.121507 8.986288 9.014961 8.226902 7.325934 31 C 11.740393 12.563288 12.574891 11.821204 10.999285 32 H 4.678243 4.772806 4.967121 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976629 10.080044 10.554157 10.035340 8.985725 39 H 11.031979 12.028172 12.332350 11.727548 10.764002 40 H 9.855008 10.564314 10.383404 9.518034 8.774140 41 H 7.452854 8.249867 8.165884 7.306598 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435283 13.668742 13.850003 12.820172 11.500738 33 H 9.647424 10.996079 11.533887 10.819146 9.446569 34 H 8.922523 10.197898 10.571141 9.742740 8.401236 35 H 11.125442 12.142486 12.048389 10.912616 9.775023 36 H 6.239737 7.306051 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453780 9.565325 8.549961 7.267202 43 H 7.827252 9.079450 9.443456 8.635711 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250281 5.575900 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033141 38 H 4.568981 12.464727 9.390108 8.838474 11.407141 39 H 2.663520 14.570510 11.726219 11.011578 13.108729 40 H 2.667009 13.134237 11.431814 10.255653 11.027626 41 H 4.587230 10.723892 8.990728 7.845960 8.912970 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472466 10.382569 8.888086 43 H 3.386476 6.145433 7.774592 9.896381 9.167213 41 42 43 41 H 0.000000 42 H 6.529709 0.000000 43 H 6.794857 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429308769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076815773 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000033 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000554 -0.000000080 -0.000000237 2 9 -0.000000896 0.000001111 0.000000372 3 9 0.000000399 -0.000000239 -0.000000060 4 8 -0.000000794 -0.000000099 -0.000000196 5 1 -0.000000897 0.000000218 -0.000000056 6 7 -0.000001249 -0.000000483 -0.000000482 7 7 -0.000000474 -0.000000551 -0.000000377 8 7 -0.000000633 -0.000000586 -0.000000412 9 7 0.000000319 0.000000122 0.000000083 10 7 0.000001863 0.000000208 0.000000546 11 6 -0.000000838 -0.000000514 -0.000000416 12 6 -0.000001135 -0.000000554 -0.000000506 13 6 -0.000000346 -0.000000587 -0.000000378 14 6 -0.000000336 -0.000000206 -0.000000228 15 6 -0.000000317 0.000000389 -0.000000013 16 6 -0.000000653 0.000000463 0.000000110 17 6 -0.000000556 0.000000836 0.000000262 18 6 -0.000000005 0.000001054 0.000000489 19 6 0.000000252 -0.000000114 0.000000318 20 6 0.000000094 0.000000462 0.000000051 21 6 0.000000048 -0.000000080 -0.000000128 22 6 -0.000000056 -0.000000188 -0.000000077 23 6 -0.000000305 -0.000000051 -0.000000024 24 6 0.000000181 -0.000000113 0.000000134 25 6 0.000000557 0.000000047 0.000000105 26 6 0.000000437 0.000000008 0.000000184 27 6 0.000000773 0.000000254 0.000000241 28 6 0.000001215 0.000000149 0.000000400 29 6 0.000001309 -0.000000004 0.000000476 30 6 0.000000980 0.000000124 0.000000295 31 6 0.000001717 -0.000000006 0.000000002 32 1 -0.000000818 -0.000000484 -0.000000379 33 1 -0.000001339 -0.000000560 -0.000000533 34 1 -0.000000980 0.000000497 0.000000051 35 1 -0.000000043 0.000001027 0.000000524 36 1 0.000000364 -0.000000082 0.000000016 37 1 -0.000000478 -0.000000055 -0.000000066 38 1 0.000000124 -0.000000050 -0.000000001 39 1 0.000000738 0.000000057 0.000000129 40 1 0.000001703 0.000000105 0.000000372 41 1 0.000001081 0.000000082 0.000000210 42 1 0.000000001 -0.000000689 -0.000000334 43 1 -0.000000456 -0.000000842 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000064 Search for a local minimum. Step number 36 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -8.64D-12 DEPred=-1.08D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00140 0.00295 0.00563 0.00654 0.01097 Eigenvalues --- 0.01188 0.01477 0.01536 0.01610 0.01840 Eigenvalues --- 0.01847 0.01873 0.01966 0.02079 0.02120 Eigenvalues --- 0.02122 0.02151 0.02182 0.02190 0.02218 Eigenvalues --- 0.02225 0.02234 0.02253 0.02258 0.02278 Eigenvalues --- 0.02302 0.02353 0.02424 0.02507 0.02535 Eigenvalues --- 0.02624 0.03458 0.04225 0.05307 0.05436 Eigenvalues --- 0.05610 0.06096 0.06352 0.07116 0.07339 Eigenvalues --- 0.08087 0.08147 0.09299 0.12773 0.13152 Eigenvalues --- 0.15418 0.15723 0.15837 0.15918 0.15974 Eigenvalues --- 0.16000 0.16003 0.16013 0.16033 0.16120 Eigenvalues --- 0.16212 0.16386 0.19421 0.21402 0.22055 Eigenvalues --- 0.22862 0.23062 0.23290 0.23580 0.23764 Eigenvalues --- 0.23909 0.24331 0.24779 0.24905 0.24927 Eigenvalues --- 0.25055 0.25377 0.25861 0.26092 0.26429 Eigenvalues --- 0.27580 0.30496 0.32403 0.34174 0.34667 Eigenvalues --- 0.34907 0.35425 0.35523 0.35787 0.35864 Eigenvalues --- 0.35881 0.35921 0.35959 0.36038 0.36191 Eigenvalues --- 0.36404 0.36514 0.36944 0.38282 0.39497 Eigenvalues --- 0.40389 0.41272 0.41530 0.42442 0.42967 Eigenvalues --- 0.43991 0.44608 0.45153 0.46056 0.46218 Eigenvalues --- 0.46800 0.47255 0.47436 0.47516 0.49528 Eigenvalues --- 0.49935 0.51478 0.52304 0.52669 0.53762 Eigenvalues --- 0.53966 0.54330 0.54693 0.55714 0.56952 Eigenvalues --- 0.60942 0.67731 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.00668339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37441 0.62559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 -0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 -0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 -0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 0.00000 2.95467 R22 2.77491 0.00000 -0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 -0.00000 0.00000 -0.00000 2.77468 R36 2.64016 0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64118 0.00000 -0.00000 0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 -0.00000 0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 0.00000 -0.00000 1.91517 A6 2.10256 0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 -0.00000 0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 -0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 -0.00000 0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 -0.00000 0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 -0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 0.00000 -0.00000 0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 0.00000 2.09296 A54 2.19086 0.00000 -0.00000 0.00000 -0.00000 2.19086 A55 2.12257 0.00000 -0.00000 0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 0.00000 2.08023 A58 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 -0.00000 0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 -0.00000 0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 -0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 -0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 -0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 -0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 -0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 -0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 -0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 -0.00000 0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 -0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 -0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 -0.00000 0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 -0.00000 0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 -0.00000 0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 -0.00000 0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 -0.00000 0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 -0.00000 0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 -0.00000 0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 -0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 -0.00000 0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 -0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 -0.00000 0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 -0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 -0.00000 0.00000 0.00000 -3.10282 D64 0.10907 -0.00000 -0.00000 0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 -0.00000 0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 -0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 -0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 -0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00002 -0.00000 0.00002 -3.05946 D80 0.08188 0.00000 0.00002 -0.00000 0.00002 0.08190 D81 0.09463 0.00000 0.00002 0.00000 0.00002 0.09466 D82 -3.04719 0.00000 0.00002 -0.00000 0.00002 -3.04717 D83 -3.13843 -0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 -0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 -0.00000 0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 -0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.315589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329646 7.763647 2 9 0 -0.202199 7.355370 1.467771 3 9 0 3.056425 10.102784 4.835387 4 8 0 2.796151 5.892593 5.092504 5 1 0 1.848807 5.714516 5.058414 6 7 0 4.823080 6.250504 1.485235 7 7 0 4.793588 8.246661 2.542668 8 7 0 4.713246 7.233139 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200843 15.905143 11 6 0 4.861753 7.604474 1.395132 12 6 0 4.718891 6.055209 2.782124 13 6 0 4.478856 7.502937 4.825541 14 6 0 2.993709 7.285384 5.184841 15 6 0 2.087088 8.056261 4.170713 16 6 0 1.292215 7.347461 3.270809 17 6 0 0.558523 8.047963 2.330411 18 6 0 0.530570 9.442690 2.312195 19 6 0 1.358807 10.109771 3.179680 20 6 0 2.142553 9.441791 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071191 6.442375 12.153583 27 6 0 0.701904 6.923082 13.395571 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718226 9.178823 12.516154 30 6 0 1.087100 8.688143 11.278262 31 6 0 0.141120 8.796493 14.864435 32 1 0 4.948573 8.130788 0.459509 33 1 0 4.647503 5.110849 3.293012 34 1 0 1.282532 6.268995 3.235240 35 1 0 -0.184752 9.941795 1.667762 36 1 0 2.662073 8.883321 6.635869 37 1 0 1.583600 4.618167 9.986170 38 1 0 1.213241 5.378387 12.028470 39 1 0 0.553332 6.244531 14.222631 40 1 0 0.579277 10.239668 12.664844 41 1 0 1.240753 9.359624 10.446701 42 1 0 4.764463 8.531449 5.012100 43 1 0 5.076205 6.831554 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402282 4.153183 4.679871 7 N 6.506839 5.187262 3.423374 4.004129 4.627361 8 N 5.342677 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212065 10 N 9.328706 14.554882 11.565240 11.689669 11.570504 11 C 7.256603 5.070595 4.619104 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290973 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301076 1.342583 4.091053 4.157134 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814432 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670427 22 C 1.769911 6.641086 4.182855 2.858516 2.947240 23 C 1.690541 8.364378 6.603398 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887392 4.827539 25 C 3.984971 9.724765 7.069511 6.342644 6.259058 26 C 4.674702 10.800077 8.419961 7.289485 7.174670 27 C 6.049220 11.969824 9.430325 8.624889 8.502012 28 C 6.750805 12.172619 9.283896 9.111701 9.004499 29 C 6.299867 11.235610 8.081773 8.380195 8.300454 30 C 4.993849 9.984203 6.884046 6.999969 6.936078 31 C 8.173381 13.478327 10.525550 10.534347 10.419828 32 H 8.281714 5.305499 5.159196 5.577371 6.049533 33 H 5.087059 5.647034 5.461672 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210054 3.368147 3.631955 37 H 2.421530 9.123842 7.666864 5.200233 5.055205 38 H 4.384648 10.836987 8.801005 7.132857 7.007040 39 H 6.735512 12.825414 10.453322 9.408152 9.270494 40 H 7.131293 11.588974 8.213123 9.008437 8.941280 41 H 4.941493 9.312375 5.944392 6.565592 6.533773 42 H 4.923964 6.213950 2.327599 3.293065 4.054418 43 H 3.969369 6.626720 3.891766 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687595 3.426778 5.547985 12.852853 17 C 4.704427 4.245034 4.375070 6.593154 13.642999 18 C 5.412906 4.433612 4.861374 6.833118 13.613074 19 C 5.455848 3.959127 4.426219 6.114045 12.849008 20 C 4.903102 3.283759 3.448181 5.019284 12.063053 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750607 24 C 8.871695 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088806 3.569098 5.754418 13.085427 35 H 6.223932 5.331304 5.868820 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718652 3.332259 7.688037 38 H 11.178163 10.536903 9.464316 4.064020 5.616910 39 H 13.433989 12.586097 11.606019 5.807212 3.477360 40 H 12.605830 11.144099 10.552581 4.838316 3.483999 41 H 10.139407 8.736994 8.110055 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661733 5.280880 4.386245 3.830240 2.393625 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144089 6.998102 26 C 11.465736 10.063790 8.150900 7.278056 8.207490 27 C 12.719244 11.381329 9.383337 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971822 10.977870 8.723329 7.906395 8.531138 30 C 10.634783 9.607634 7.385549 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460147 9.911740 8.189025 7.324067 8.347393 39 H 13.599877 12.176738 10.261512 9.419154 10.328400 40 H 12.340593 11.502794 9.173390 8.396887 8.898934 41 H 9.905710 9.042254 6.747595 5.921359 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764615 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360013 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511743 7.600303 7.965224 7.351660 6.274730 25 C 7.810265 8.809572 9.052886 8.381137 7.380232 26 C 8.931501 9.966718 10.302771 9.698632 8.690245 27 C 10.150831 11.123115 11.367454 10.721518 9.768431 28 C 10.383600 11.254677 11.328240 10.592522 9.718878 29 C 9.442444 10.249572 10.209095 9.404614 8.571378 30 C 8.121503 8.986283 9.014956 8.226900 7.325933 31 C 11.740395 12.563291 12.574895 11.821208 10.999288 32 H 4.678244 4.772806 4.967120 4.919566 4.755414 33 H 4.032478 5.125719 6.056069 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254655 8.451328 9.125503 8.748518 7.655330 38 H 8.976642 10.080062 10.554175 10.035351 8.985730 39 H 11.031990 12.028188 12.332366 11.727559 10.764007 40 H 9.855000 10.564304 10.383395 9.518029 8.774139 41 H 7.452843 8.249853 8.165872 7.306590 6.442619 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746654 7.322653 8.772071 34 H 3.866933 4.577224 6.213447 6.550996 7.915313 35 H 5.999173 7.045130 9.116279 8.855919 9.879659 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641448 3.395056 40 H 6.930716 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110158 5.919049 7.109614 43 H 2.833097 3.577475 5.319548 5.504428 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668740 13.850004 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819149 9.446572 34 H 8.922532 10.197906 10.571143 9.742736 8.401231 35 H 11.125456 12.142499 12.048394 10.912612 9.775017 36 H 6.239735 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208805 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565324 8.549968 7.267210 43 H 7.827240 9.079441 9.443454 8.635717 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955301 4.960929 3.559167 0.000000 35 H 13.250286 5.575899 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583056 10.696674 7.377575 6.956359 10.033145 38 H 4.568981 12.464721 9.390099 8.838488 11.407162 39 H 2.663520 14.570506 11.726212 11.011589 13.108748 40 H 2.667009 13.134242 11.431819 10.255644 11.027614 41 H 4.587230 10.723898 8.990734 7.845948 8.912955 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472451 10.382557 8.888098 43 H 3.386477 6.145431 7.774573 9.896366 9.167225 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794873 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428990908 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076497906 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3323 2631. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1705 195. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 -0.000000064 -0.000000130 2 9 -0.000000910 0.000001079 0.000000350 3 9 0.000000532 -0.000000095 0.000000079 4 8 -0.000000820 -0.000000063 -0.000000215 5 1 -0.000000864 0.000000211 -0.000000073 6 7 -0.000001267 -0.000000507 -0.000000510 7 7 -0.000000452 -0.000000570 -0.000000345 8 7 -0.000000668 -0.000000579 -0.000000430 9 7 0.000000321 -0.000000070 0.000000010 10 7 0.000001895 0.000000166 0.000000436 11 6 -0.000000842 -0.000000508 -0.000000411 12 6 -0.000001094 -0.000000538 -0.000000463 13 6 -0.000000349 -0.000000615 -0.000000350 14 6 -0.000000354 -0.000000140 -0.000000151 15 6 -0.000000269 0.000000087 0.000000066 16 6 -0.000000641 0.000000523 0.000000108 17 6 -0.000000529 0.000000787 0.000000297 18 6 -0.000000155 0.000000727 0.000000331 19 6 0.000000198 0.000000644 0.000000254 20 6 0.000000120 0.000000101 0.000000099 21 6 -0.000000006 -0.000000121 -0.000000031 22 6 -0.000000038 -0.000000059 -0.000000026 23 6 -0.000000273 -0.000000033 -0.000000080 24 6 0.000000203 0.000000006 -0.000000008 25 6 0.000000554 0.000000020 0.000000131 26 6 0.000000443 0.000000008 0.000000100 27 6 0.000000786 0.000000030 0.000000172 28 6 0.000001251 0.000000091 0.000000289 29 6 0.000001372 0.000000124 0.000000300 30 6 0.000001022 0.000000079 0.000000219 31 6 0.000001584 0.000000169 0.000000451 32 1 -0.000000822 -0.000000475 -0.000000399 33 1 -0.000001337 -0.000000557 -0.000000538 34 1 -0.000000981 0.000000518 0.000000059 35 1 -0.000000070 0.000001072 0.000000509 36 1 0.000000366 -0.000000161 0.000000003 37 1 -0.000000460 -0.000000002 -0.000000098 38 1 0.000000079 -0.000000013 0.000000004 39 1 0.000000690 0.000000051 0.000000162 40 1 0.000001727 0.000000146 0.000000410 41 1 0.000001109 0.000000064 0.000000262 42 1 0.000000009 -0.000000712 -0.000000341 43 1 -0.000000469 -0.000000821 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 Search for a local minimum. Step number 37 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= 1.96D-11 DEPred=-1.32D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00370 0.00542 0.00680 0.01112 Eigenvalues --- 0.01193 0.01481 0.01525 0.01612 0.01818 Eigenvalues --- 0.01841 0.01875 0.01969 0.02080 0.02116 Eigenvalues --- 0.02123 0.02126 0.02182 0.02188 0.02213 Eigenvalues --- 0.02225 0.02229 0.02254 0.02259 0.02264 Eigenvalues --- 0.02302 0.02355 0.02426 0.02506 0.02534 Eigenvalues --- 0.02622 0.03466 0.04245 0.05326 0.05433 Eigenvalues --- 0.05621 0.06193 0.06366 0.07191 0.07349 Eigenvalues --- 0.08105 0.08166 0.09303 0.12760 0.13150 Eigenvalues --- 0.15484 0.15731 0.15879 0.15913 0.15978 Eigenvalues --- 0.16000 0.16003 0.16013 0.16038 0.16120 Eigenvalues --- 0.16205 0.16420 0.19540 0.21490 0.22060 Eigenvalues --- 0.22868 0.23061 0.23285 0.23581 0.23762 Eigenvalues --- 0.23920 0.24303 0.24810 0.24903 0.24931 Eigenvalues --- 0.25056 0.25403 0.25856 0.26090 0.26353 Eigenvalues --- 0.27587 0.30670 0.32317 0.34184 0.34638 Eigenvalues --- 0.34906 0.35423 0.35530 0.35790 0.35862 Eigenvalues --- 0.35880 0.35924 0.35960 0.36037 0.36197 Eigenvalues --- 0.36411 0.36534 0.36963 0.38361 0.39488 Eigenvalues --- 0.40459 0.41149 0.41558 0.42410 0.42968 Eigenvalues --- 0.43947 0.44646 0.45185 0.46046 0.46222 Eigenvalues --- 0.46799 0.47261 0.47517 0.47539 0.49614 Eigenvalues --- 0.49848 0.51390 0.52280 0.52648 0.53862 Eigenvalues --- 0.53977 0.54293 0.54687 0.55680 0.56958 Eigenvalues --- 0.60932 0.67582 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.15621773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76470 0.23530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 -0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 -0.00000 0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 0.00000 1.94739 A50 2.10247 0.00000 -0.00000 0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 0.00000 2.10424 A60 2.07329 0.00000 -0.00000 0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 -0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 -0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 -0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 -0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 -0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 -0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 -0.00001 0.00000 -0.00001 -3.05947 D80 0.08190 -0.00000 -0.00001 0.00000 -0.00001 0.08190 D81 0.09466 -0.00000 -0.00001 -0.00000 -0.00001 0.09465 D82 -3.04717 -0.00000 -0.00001 0.00000 -0.00001 -3.04717 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.118893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.329646 7.763648 2 9 0 -0.202200 7.355368 1.467773 3 9 0 3.056423 10.102784 4.835387 4 8 0 2.796154 5.892593 5.092504 5 1 0 1.848810 5.714515 5.058414 6 7 0 4.823080 6.250505 1.485234 7 7 0 4.793587 8.246663 2.542667 8 7 0 4.713246 7.233140 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861752 7.604475 1.395132 12 6 0 4.718892 6.055210 2.782123 13 6 0 4.478857 7.502938 4.825540 14 6 0 2.993710 7.285384 5.184841 15 6 0 2.087088 8.056261 4.170713 16 6 0 1.292216 7.347460 3.270810 17 6 0 0.558522 8.047961 2.330412 18 6 0 0.530568 9.442688 2.312196 19 6 0 1.358804 10.109770 3.179681 20 6 0 2.142552 9.441790 4.068039 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764494 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071185 6.442375 12.153582 27 6 0 0.701897 6.923082 13.395569 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718232 9.178824 12.516155 30 6 0 1.087106 8.688144 11.278263 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948571 8.130789 0.459508 33 1 0 4.647505 5.110851 3.293011 34 1 0 1.282533 6.268994 3.235241 35 1 0 -0.184755 9.941792 1.667765 36 1 0 2.662074 8.883321 6.635869 37 1 0 1.583601 4.618166 9.986171 38 1 0 1.213229 5.378386 12.028467 39 1 0 0.553321 6.244531 14.222628 40 1 0 0.579287 10.239669 12.664846 41 1 0 1.240764 9.359625 10.446704 42 1 0 4.764464 8.531450 5.012100 43 1 0 5.076207 6.831556 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153182 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565239 11.689669 11.570504 11 C 7.256603 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069511 6.342644 6.259059 26 C 4.674702 10.800073 8.419961 7.289486 7.174670 27 C 6.049220 11.969820 9.430324 8.624889 8.502011 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235610 8.081772 8.380195 8.300455 30 C 4.993849 9.984204 6.884045 6.999969 6.936079 31 C 8.173381 13.478325 10.525549 10.534347 10.419829 32 H 8.281715 5.305499 5.159196 5.577371 6.049532 33 H 5.087060 5.647034 5.461672 2.697553 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631955 37 H 2.421530 9.123840 7.666864 5.200233 5.055205 38 H 4.384648 10.836981 8.801005 7.132857 7.007038 39 H 6.735512 12.825408 10.453322 9.408153 9.270492 40 H 7.131293 11.588976 8.213121 9.008437 8.941282 41 H 4.941494 9.312378 5.944390 6.565592 6.533775 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003988 16 C 4.105922 3.687596 3.426778 5.547984 12.852852 17 C 4.704427 4.245034 4.375070 6.593153 13.642997 18 C 5.412906 4.433613 4.861375 6.833117 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849006 20 C 4.903102 3.283760 3.448182 5.019283 12.063052 21 C 5.695691 4.534417 3.753941 2.374380 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285017 8.389393 2.432669 5.374358 26 C 11.310489 10.463337 9.483645 3.708945 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128728 10.814246 10.111906 4.202459 3.503208 30 C 10.761181 9.499661 8.764419 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223932 5.331305 5.868821 7.741072 14.256654 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688037 38 H 11.178165 10.536905 9.464319 4.064021 5.616910 39 H 13.433990 12.586099 11.606021 5.807213 3.477360 40 H 12.605829 11.144097 10.552580 4.838316 3.483999 41 H 10.139406 8.736992 8.110053 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393625 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144089 6.998101 26 C 11.465737 10.063792 8.150903 7.278057 8.207489 27 C 12.719245 11.381331 9.383339 8.532275 9.396851 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971821 10.977870 8.723328 7.906395 8.531138 30 C 10.634782 9.607633 7.385548 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774477 38 H 11.460149 9.911742 8.189029 7.324067 8.347391 39 H 13.599879 12.176740 10.261515 9.419154 10.328398 40 H 12.340592 11.502793 9.173388 8.396887 8.898934 41 H 9.905709 9.042253 6.747593 5.921359 6.465530 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764615 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360013 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743260 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274730 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931498 9.966714 10.302767 9.698629 8.690243 27 C 10.150828 11.123112 11.367450 10.721515 9.768429 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442444 10.249572 10.209095 9.404613 8.571377 30 C 8.121503 8.986283 9.014956 8.226900 7.325933 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678244 4.772806 4.967120 4.919567 4.755414 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254654 8.451326 9.125501 8.748517 7.655329 38 H 8.976638 10.080057 10.554169 10.035347 8.985728 39 H 11.031987 12.028183 12.332360 11.727556 10.764005 40 H 9.855001 10.564305 10.383396 9.518029 8.774138 41 H 7.452845 8.249855 8.165873 7.306591 6.442619 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045128 9.116276 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668741 13.850003 12.820175 11.500740 33 H 9.647421 10.996076 11.533886 10.819149 9.446572 34 H 8.922529 10.197903 10.571142 9.742736 8.401231 35 H 11.125451 12.142494 12.048391 10.912611 9.775017 36 H 6.239735 7.306051 7.292041 6.200291 4.906164 37 H 2.878885 4.208805 5.252325 5.286708 4.298922 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306944 9.453775 9.565325 8.549967 7.267209 43 H 7.827244 9.079444 9.443456 8.635716 7.310733 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250283 5.575900 7.023543 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583056 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464723 9.390102 8.838484 11.407155 39 H 2.663520 14.570507 11.726214 11.011586 13.108741 40 H 2.667009 13.134241 11.431818 10.255645 11.027615 41 H 4.587230 10.723896 8.990733 7.845950 8.912957 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095051 4.776092 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472455 10.382561 8.888095 43 H 3.386477 6.145432 7.774578 9.896370 9.167223 41 42 43 41 H 0.000000 42 H 6.529721 0.000000 43 H 6.794870 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429191499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076698499 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000005 -0.000003 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2636 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000063 -0.000000112 2 9 -0.000000925 0.000001064 0.000000325 3 9 0.000000466 -0.000000161 0.000000016 4 8 -0.000000825 -0.000000096 -0.000000196 5 1 -0.000000864 0.000000218 -0.000000068 6 7 -0.000001247 -0.000000496 -0.000000487 7 7 -0.000000467 -0.000000542 -0.000000361 8 7 -0.000000640 -0.000000591 -0.000000409 9 7 0.000000316 -0.000000090 0.000000080 10 7 0.000001892 0.000000171 0.000000448 11 6 -0.000000843 -0.000000524 -0.000000421 12 6 -0.000001126 -0.000000556 -0.000000495 13 6 -0.000000339 -0.000000597 -0.000000350 14 6 -0.000000378 -0.000000168 -0.000000128 15 6 -0.000000234 0.000000192 0.000000081 16 6 -0.000000629 0.000000483 0.000000124 17 6 -0.000000587 0.000000746 0.000000263 18 6 -0.000000161 0.000000756 0.000000316 19 6 0.000000259 0.000000663 0.000000320 20 6 0.000000186 0.000000138 0.000000146 21 6 -0.000000005 -0.000000127 -0.000000027 22 6 -0.000000043 -0.000000074 -0.000000064 23 6 -0.000000283 0.000000010 -0.000000084 24 6 0.000000202 -0.000000013 0.000000008 25 6 0.000000558 0.000000014 0.000000111 26 6 0.000000456 0.000000028 0.000000054 27 6 0.000000798 0.000000001 0.000000164 28 6 0.000001254 0.000000095 0.000000274 29 6 0.000001371 0.000000133 0.000000270 30 6 0.000001023 0.000000034 0.000000219 31 6 0.000001577 0.000000176 0.000000471 32 1 -0.000000819 -0.000000473 -0.000000396 33 1 -0.000001336 -0.000000554 -0.000000537 34 1 -0.000000982 0.000000499 0.000000050 35 1 -0.000000082 0.000001084 0.000000486 36 1 0.000000366 -0.000000153 -0.000000002 37 1 -0.000000455 0.000000024 -0.000000119 38 1 0.000000086 -0.000000000 0.000000016 39 1 0.000000698 0.000000051 0.000000176 40 1 0.000001716 0.000000150 0.000000415 41 1 0.000001097 0.000000066 0.000000265 42 1 0.000000006 -0.000000697 -0.000000343 43 1 -0.000000470 -0.000000822 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000020 Search for a local minimum. Step number 38 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= -1.59D-11 DEPred=-1.12D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00373 0.00557 0.00675 0.01105 Eigenvalues --- 0.01192 0.01474 0.01525 0.01612 0.01821 Eigenvalues --- 0.01840 0.01873 0.01947 0.02078 0.02118 Eigenvalues --- 0.02122 0.02130 0.02182 0.02188 0.02214 Eigenvalues --- 0.02225 0.02229 0.02253 0.02259 0.02263 Eigenvalues --- 0.02302 0.02353 0.02425 0.02507 0.02534 Eigenvalues --- 0.02622 0.03439 0.04243 0.05320 0.05433 Eigenvalues --- 0.05622 0.06181 0.06360 0.07178 0.07369 Eigenvalues --- 0.08104 0.08167 0.09296 0.12762 0.13157 Eigenvalues --- 0.15518 0.15716 0.15843 0.15908 0.15974 Eigenvalues --- 0.16000 0.16003 0.16013 0.16031 0.16119 Eigenvalues --- 0.16205 0.16428 0.19521 0.21419 0.22058 Eigenvalues --- 0.22824 0.23053 0.23290 0.23577 0.23756 Eigenvalues --- 0.23909 0.24320 0.24778 0.24903 0.24934 Eigenvalues --- 0.25057 0.25412 0.25856 0.26082 0.26319 Eigenvalues --- 0.27584 0.30577 0.32360 0.34142 0.34661 Eigenvalues --- 0.34913 0.35420 0.35522 0.35788 0.35857 Eigenvalues --- 0.35880 0.35927 0.35960 0.36035 0.36186 Eigenvalues --- 0.36412 0.36515 0.36966 0.38266 0.39622 Eigenvalues --- 0.40433 0.41116 0.41576 0.42399 0.42968 Eigenvalues --- 0.43969 0.44685 0.45162 0.46025 0.46210 Eigenvalues --- 0.46816 0.47261 0.47472 0.47538 0.49657 Eigenvalues --- 0.49799 0.51403 0.52287 0.52665 0.53853 Eigenvalues --- 0.53920 0.54330 0.54661 0.55694 0.56951 Eigenvalues --- 0.60956 0.67782 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.20179116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.56367209D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05947 0.00000 0.00000 0.00001 0.00001 -3.05946 D80 0.08190 0.00000 0.00000 0.00001 0.00001 0.08190 D81 0.09465 0.00000 0.00000 0.00001 0.00001 0.09466 D82 -3.04717 0.00000 0.00000 0.00001 0.00001 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.346852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202199 7.355371 1.467770 3 9 0 3.056424 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092504 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823081 6.250503 1.485236 7 7 0 4.793588 8.246661 2.542668 8 7 0 4.713246 7.233139 3.432940 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168757 9.200842 15.905143 11 6 0 4.861753 7.604473 1.395133 12 6 0 4.718891 6.055208 2.782124 13 6 0 4.478855 7.502937 4.825541 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347461 3.270809 17 6 0 0.558523 8.047963 2.330410 18 6 0 0.530571 9.442690 2.312194 19 6 0 1.358807 10.109772 3.179680 20 6 0 2.142553 9.441791 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764492 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071192 6.442375 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718225 9.178823 12.516154 30 6 0 1.087099 8.688143 11.278262 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948575 8.130787 0.459509 33 1 0 4.647502 5.110849 3.293013 34 1 0 1.282532 6.268995 3.235240 35 1 0 -0.184751 9.941796 1.667761 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583599 4.618167 9.986170 38 1 0 1.213243 5.378388 12.028470 39 1 0 0.553335 6.244531 14.222632 40 1 0 0.579275 10.239668 12.664844 41 1 0 1.240751 9.359624 10.446701 42 1 0 4.764463 8.531449 5.012101 43 1 0 5.076205 6.831554 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145335 5.402283 4.153183 4.679870 7 N 6.506838 5.187263 3.423375 4.004129 4.627361 8 N 5.342677 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212065 10 N 9.328705 14.554883 11.565240 11.689669 11.570505 11 C 7.256603 5.070596 4.619105 4.568129 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301076 1.342583 4.091053 4.157134 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887391 4.827540 25 C 3.984971 9.724766 7.069511 6.342643 6.259059 26 C 4.674701 10.800078 8.419960 7.289485 7.174671 27 C 6.049220 11.969825 9.430324 8.624889 8.502013 28 C 6.750805 12.172620 9.283896 9.111700 9.004500 29 C 6.299867 11.235611 8.081773 8.380195 8.300454 30 C 4.993849 9.984204 6.884045 6.999969 6.936078 31 C 8.173381 13.478329 10.525549 10.534347 10.419829 32 H 8.281714 5.305499 5.159197 5.577372 6.049532 33 H 5.087058 5.647034 5.461673 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200232 5.055206 38 H 4.384648 10.836989 8.801004 7.132856 7.007040 39 H 6.735512 12.825416 10.453321 9.408152 9.270494 40 H 7.131293 11.588975 8.213123 9.008437 8.941280 41 H 4.941494 9.312375 5.944392 6.565592 6.533773 42 H 4.923964 6.213949 2.327599 3.293065 4.054418 43 H 3.969369 6.626720 3.891766 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547985 12.852854 17 C 4.704427 4.245034 4.375070 6.593155 13.643000 18 C 5.412907 4.433613 4.861374 6.833118 13.613075 19 C 5.455849 3.959127 4.426220 6.114045 12.849009 20 C 4.903103 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949474 4.088806 3.569098 5.754418 13.085428 35 H 6.223932 5.331304 5.868820 7.741075 14.256659 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881200 7.718652 3.332259 7.688036 38 H 11.178162 10.536902 9.464315 4.064020 5.616910 39 H 13.433988 12.586096 11.606017 5.807212 3.477361 40 H 12.605831 11.144100 10.552581 4.838316 3.483999 41 H 10.139408 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671774 4.726471 5.816649 24 C 8.984423 7.652580 5.718220 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207490 27 C 12.719244 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971822 10.977870 8.723329 7.906395 8.531138 30 C 10.634783 9.607633 7.385549 6.537023 7.205311 31 C 14.322269 13.208061 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774477 38 H 11.460146 9.911739 8.189024 7.324066 8.347393 39 H 13.599877 12.176736 10.261511 9.419153 10.328400 40 H 12.340594 11.502794 9.173390 8.396887 8.898934 41 H 9.905711 9.042254 6.747595 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511743 7.600303 7.965224 7.351660 6.274730 25 C 7.810266 8.809572 9.052886 8.381137 7.380232 26 C 8.931501 9.966719 10.302772 9.698632 8.690245 27 C 10.150831 11.123116 11.367455 10.721518 9.768431 28 C 10.383601 11.254678 11.328241 10.592522 9.718878 29 C 9.442445 10.249572 10.209096 9.404614 8.571379 30 C 8.121503 8.986283 9.014957 8.226901 7.325934 31 C 11.740395 12.563292 12.574896 11.821209 10.999288 32 H 4.678244 4.772806 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254656 8.451328 9.125503 8.748518 7.655329 38 H 8.976643 10.080063 10.554175 10.035351 8.985730 39 H 11.031991 12.028189 12.332367 11.727560 10.764008 40 H 9.855001 10.564304 10.383396 9.518029 8.774139 41 H 7.452843 8.249853 8.165872 7.306590 6.442619 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746654 7.322652 8.772070 34 H 3.866933 4.577225 6.213448 6.550996 7.915313 35 H 5.999173 7.045130 9.116279 8.855919 9.879660 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833096 3.577475 5.319547 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820176 11.500741 33 H 9.647418 10.996073 11.533885 10.819149 9.446572 34 H 8.922532 10.197906 10.571143 9.742736 8.401231 35 H 11.125457 12.142501 12.048395 10.912613 9.775018 36 H 6.239735 7.306050 7.292042 6.200292 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565324 8.549968 7.267210 43 H 7.827239 9.079439 9.443454 8.635717 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960929 3.559167 0.000000 35 H 13.250288 5.575900 7.023543 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822960 37 H 6.583055 10.696673 7.377574 6.956359 10.033146 38 H 4.568981 12.464720 9.390097 8.838489 11.407163 39 H 2.663520 14.570505 11.726211 11.011590 13.108749 40 H 2.667009 13.134243 11.431819 10.255645 11.027615 41 H 4.587230 10.723898 8.990734 7.845948 8.912955 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472449 10.382556 8.888098 43 H 3.386476 6.145430 7.774571 9.896364 9.167225 41 42 43 41 H 0.000000 42 H 6.529725 0.000000 43 H 6.794873 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428925278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076432280 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000006 0.000004 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3328 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2655 2473. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000566 -0.000000130 -0.000000197 2 9 -0.000000886 0.000001122 0.000000389 3 9 0.000000398 -0.000000216 -0.000000063 4 8 -0.000000747 -0.000000079 -0.000000219 5 1 -0.000000925 0.000000215 -0.000000059 6 7 -0.000001265 -0.000000464 -0.000000458 7 7 -0.000000467 -0.000000513 -0.000000414 8 7 -0.000000639 -0.000000598 -0.000000381 9 7 0.000000277 0.000000091 0.000000158 10 7 0.000001877 0.000000193 0.000000501 11 6 -0.000000846 -0.000000527 -0.000000416 12 6 -0.000001107 -0.000000583 -0.000000545 13 6 -0.000000375 -0.000000603 -0.000000369 14 6 -0.000000304 -0.000000214 -0.000000307 15 6 -0.000000329 0.000000344 -0.000000009 16 6 -0.000000659 0.000000483 0.000000112 17 6 -0.000000543 0.000000841 0.000000252 18 6 0.000000008 0.000001063 0.000000513 19 6 0.000000218 -0.000000144 0.000000291 20 6 0.000000085 0.000000484 0.000000045 21 6 0.000000064 -0.000000061 -0.000000183 22 6 -0.000000065 -0.000000193 -0.000000019 23 6 -0.000000303 0.000000022 0.000000021 24 6 0.000000176 -0.000000158 0.000000132 25 6 0.000000558 0.000000015 0.000000105 26 6 0.000000448 0.000000050 0.000000037 27 6 0.000000794 -0.000000056 0.000000151 28 6 0.000001251 0.000000104 0.000000284 29 6 0.000001387 0.000000176 0.000000249 30 6 0.000001034 0.000000008 0.000000225 31 6 0.000001579 0.000000169 0.000000458 32 1 -0.000000823 -0.000000482 -0.000000374 33 1 -0.000001335 -0.000000565 -0.000000522 34 1 -0.000000978 0.000000488 0.000000052 35 1 -0.000000039 0.000001021 0.000000543 36 1 0.000000361 -0.000000041 0.000000023 37 1 -0.000000465 -0.000000020 -0.000000100 38 1 0.000000072 -0.000000022 0.000000017 39 1 0.000000678 0.000000044 0.000000193 40 1 0.000001725 0.000000170 0.000000429 41 1 0.000001115 0.000000096 0.000000248 42 1 0.000000009 -0.000000674 -0.000000329 43 1 -0.000000447 -0.000000854 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000057 Search for a local minimum. Step number 39 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00403 0.00554 0.00687 0.01117 Eigenvalues --- 0.01195 0.01483 0.01519 0.01613 0.01797 Eigenvalues --- 0.01840 0.01873 0.01952 0.02078 0.02113 Eigenvalues --- 0.02123 0.02124 0.02182 0.02188 0.02213 Eigenvalues --- 0.02225 0.02229 0.02253 0.02259 0.02262 Eigenvalues --- 0.02302 0.02355 0.02427 0.02507 0.02535 Eigenvalues --- 0.02620 0.03443 0.04248 0.05332 0.05438 Eigenvalues --- 0.05623 0.06181 0.06373 0.07200 0.07387 Eigenvalues --- 0.08104 0.08164 0.09303 0.12777 0.13162 Eigenvalues --- 0.15521 0.15725 0.15853 0.15912 0.15975 Eigenvalues --- 0.16001 0.16003 0.16014 0.16031 0.16117 Eigenvalues --- 0.16221 0.16436 0.19548 0.21510 0.22057 Eigenvalues --- 0.22835 0.23059 0.23292 0.23566 0.23745 Eigenvalues --- 0.23911 0.24333 0.24771 0.24905 0.24927 Eigenvalues --- 0.25061 0.25419 0.25853 0.26079 0.26334 Eigenvalues --- 0.27590 0.30616 0.32369 0.34166 0.34674 Eigenvalues --- 0.34905 0.35424 0.35521 0.35788 0.35854 Eigenvalues --- 0.35879 0.35931 0.35962 0.36035 0.36180 Eigenvalues --- 0.36414 0.36514 0.36898 0.38279 0.39475 Eigenvalues --- 0.40445 0.41073 0.41592 0.42390 0.42968 Eigenvalues --- 0.43998 0.44650 0.45165 0.46024 0.46211 Eigenvalues --- 0.46790 0.47257 0.47467 0.47536 0.49554 Eigenvalues --- 0.49871 0.51467 0.52296 0.52666 0.53722 Eigenvalues --- 0.53885 0.54322 0.54646 0.55732 0.56963 Eigenvalues --- 0.60938 0.67727 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.82697888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.38777764D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45898 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00001 -0.00001 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00009 -0.00009 -3.05955 D80 0.08190 -0.00000 0.00000 -0.00009 -0.00009 0.08181 D81 0.09466 -0.00000 0.00000 -0.00009 -0.00009 0.09456 D82 -3.04716 -0.00000 0.00000 -0.00009 -0.00009 -3.04726 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01055 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13311 D94 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.562046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230153 5.329646 7.763653 2 9 0 -0.202200 7.355326 1.467775 3 9 0 3.056393 10.102789 4.835381 4 8 0 2.796173 5.892595 5.092506 5 1 0 1.848831 5.714505 5.058420 6 7 0 4.823090 6.250524 1.485234 7 7 0 4.793574 8.246683 2.542664 8 7 0 4.713248 7.233161 3.432938 9 7 0 1.924711 7.702225 8.771195 10 7 0 -0.168762 9.200850 15.905139 11 6 0 4.861744 7.604494 1.395129 12 6 0 4.718907 6.055230 2.782124 13 6 0 4.478857 7.502959 4.825539 14 6 0 2.993713 7.285388 5.184842 15 6 0 2.087081 8.056252 4.170713 16 6 0 1.292217 7.347440 3.270811 17 6 0 0.558513 8.047930 2.330413 18 6 0 0.530542 9.442656 2.312195 19 6 0 1.358772 10.109749 3.179678 20 6 0 2.142529 9.441782 4.068035 21 6 0 2.642662 7.810299 6.510543 22 6 0 2.259813 7.094262 7.630110 23 6 0 1.764516 5.490334 9.380840 24 6 0 1.654697 6.828314 9.751699 25 6 0 1.266122 7.316116 11.080969 26 6 0 1.071096 6.442367 12.153560 27 6 0 0.701807 6.923075 13.395547 28 6 0 0.522758 8.296412 13.582287 29 6 0 0.718322 9.178833 12.516176 30 6 0 1.087197 8.688151 11.278285 31 6 0 0.141117 8.796498 14.864432 32 1 0 4.948555 8.130807 0.459505 33 1 0 4.647532 5.110870 3.293014 34 1 0 1.282547 6.268973 3.235245 35 1 0 -0.184788 9.941752 1.667763 36 1 0 2.662060 8.883325 6.635867 37 1 0 1.583639 4.618163 9.986177 38 1 0 1.213064 5.378370 12.028429 39 1 0 0.553158 6.244518 14.222588 40 1 0 0.579447 10.239686 12.664883 41 1 0 1.240923 9.359637 10.446743 42 1 0 4.764453 8.531474 5.012097 43 1 0 5.076215 6.831583 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787887 4.926307 4.226058 0.000000 5 H 2.758950 4.448792 4.556861 0.964539 0.000000 6 N 6.854916 5.145332 5.402282 4.153182 4.679871 7 N 6.506840 5.187260 3.423373 4.004128 4.627361 8 N 5.342680 5.295132 3.598164 2.868181 3.626761 9 N 2.595682 7.614725 4.747003 4.191296 4.212064 10 N 9.328708 14.554880 11.565235 11.689671 11.570505 11 C 7.256604 5.070591 4.619102 4.568127 5.105821 12 C 5.615692 5.256906 4.833483 3.010187 3.678988 13 C 4.290976 5.762697 2.963549 2.344348 3.189018 14 C 3.325390 4.902585 2.839683 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774352 2.484319 17 C 6.301075 1.342583 4.091053 4.157133 3.814684 18 C 7.037324 2.367890 3.630725 5.046400 4.814431 19 C 6.679934 3.599179 2.371354 4.848653 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809642 5.807732 2.869295 2.389976 2.670427 22 C 1.769910 6.641087 4.182856 2.858517 2.947240 23 C 1.690541 8.364374 6.603399 4.428987 4.329049 24 C 2.555285 8.505833 6.071007 4.887393 4.827538 25 C 3.984972 9.724762 7.069511 6.342645 6.259057 26 C 4.674703 10.800036 8.419967 7.289487 7.174654 27 C 6.049222 11.969787 9.430328 8.624890 8.501999 28 C 6.750807 12.172617 9.283893 9.111702 9.004499 29 C 6.299869 11.235644 8.081762 8.380197 8.300466 30 C 4.993850 9.984241 6.884036 6.999971 6.936092 31 C 8.173383 13.478326 10.525545 10.534349 10.419829 32 H 8.281715 5.305494 5.159194 5.577370 6.049531 33 H 5.087062 5.647033 5.461673 2.697554 3.363594 34 H 4.720887 2.551193 4.517201 2.425313 1.987984 35 H 8.016441 2.594205 4.534863 6.083639 5.788072 36 H 3.753275 6.103109 2.210055 3.368147 3.631955 37 H 2.421529 9.123840 7.666865 5.200233 5.055203 38 H 4.384650 10.836915 8.801019 7.132859 7.007011 39 H 6.735513 12.825354 10.453329 9.408154 9.270472 40 H 7.131295 11.589035 8.213106 9.008438 8.941301 41 H 4.941495 9.312450 5.944374 6.565594 6.533801 42 H 4.923966 6.213951 2.327602 3.293065 4.054419 43 H 3.969372 6.626720 3.891769 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040940 0.000000 10 N 15.542093 14.286041 13.537416 7.584303 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440036 12 C 1.315643 2.205762 1.345776 6.810955 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134279 14 C 4.254957 3.338367 2.455340 3.765428 11.339974 15 C 4.237711 3.164161 2.849306 4.616940 12.003987 16 C 4.105919 3.687593 3.426777 5.547985 12.852853 17 C 4.704424 4.245032 4.375070 6.593154 13.642996 18 C 5.412905 4.433612 4.861375 6.833117 13.613068 19 C 5.455847 3.959126 4.426219 6.114043 12.849001 20 C 4.903101 3.283758 3.448181 5.019284 12.063048 21 C 5.695691 4.534416 3.753941 2.374380 9.904351 22 C 6.711317 5.799149 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750611 24 C 8.871696 7.989651 7.031741 1.340902 6.842423 25 C 10.289102 9.285017 8.389394 2.432668 5.374359 26 C 11.310501 10.463352 9.483664 3.708948 4.818798 27 C 12.621127 11.673884 10.744365 4.846359 3.499171 28 C 13.000661 11.837045 11.031772 5.046299 2.586861 29 C 12.128718 10.814229 10.111889 4.202455 3.503209 30 C 10.761170 9.499643 8.764401 2.821166 4.821625 31 C 14.401590 13.182323 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306426 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949471 4.088804 3.569097 5.754418 13.085428 35 H 6.223931 5.331304 5.868822 7.741073 14.256650 36 H 6.175007 4.658646 4.145983 2.549177 9.697101 37 H 9.242546 8.881201 7.718653 3.332259 7.688045 38 H 11.178188 10.536936 9.464355 4.064027 5.616910 39 H 13.434006 12.586120 11.606046 5.807215 3.477361 40 H 12.605811 11.144068 10.552550 4.838310 3.484000 41 H 10.139385 8.736960 8.110019 2.453984 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976771 43 H 4.005090 3.236684 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237132 3.203535 1.543401 0.000000 15 C 3.950532 3.585913 2.540772 1.563544 0.000000 16 C 4.040518 3.694702 3.549090 2.561728 1.394291 17 C 4.425967 4.635059 4.678861 3.828764 2.392341 18 C 4.793658 5.407207 5.066411 4.355814 2.792673 19 C 4.661731 5.280880 4.386246 3.830239 2.393624 20 C 4.232516 4.445225 3.129102 2.573287 1.390436 21 C 5.579798 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534411 3.599557 2.560171 3.594814 23 C 8.822361 7.251936 5.671778 4.726472 5.816649 24 C 8.984424 7.652583 5.718224 4.781011 5.730811 25 C 10.335722 9.076474 7.034698 6.144089 6.998101 26 C 11.465749 10.063807 8.150925 7.278062 8.207479 27 C 12.719254 11.381344 9.383358 8.532279 9.396842 28 C 12.955013 11.801444 9.641624 8.811633 9.543716 29 C 11.971808 10.977857 8.723307 7.906390 8.531146 30 C 10.634768 9.607619 7.385525 6.537018 7.205321 31 C 14.322267 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183141 4.686860 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240317 3.472689 3.777321 2.786057 2.171806 35 H 5.568177 6.355555 6.137495 5.434057 3.870563 36 H 5.825749 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987080 6.583048 5.670557 6.774477 38 H 11.460173 9.911772 8.189072 7.324078 8.347375 39 H 13.599895 12.176761 10.261545 9.419160 10.328383 40 H 12.340570 11.502771 9.173352 8.396879 8.898948 41 H 9.905684 9.042227 6.747548 5.921350 6.465551 42 H 3.735132 3.332663 1.083611 2.172117 2.846416 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764614 2.369127 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540311 4.676926 4.975115 4.246235 2.979549 22 C 4.472563 5.647185 6.065110 5.450815 4.267667 23 C 6.403464 7.596332 8.192026 7.743257 6.631947 24 C 6.511742 7.600301 7.965221 7.351657 6.274730 25 C 7.810264 8.809569 9.052881 8.381132 7.380229 26 C 8.931477 9.966685 10.302738 9.698609 8.690234 27 C 10.150810 11.123085 11.367423 10.721496 9.768420 28 C 10.383599 11.254674 11.328235 10.592516 9.718874 29 C 9.442464 10.249598 10.209119 9.404626 8.571382 30 C 8.121526 8.986313 9.014983 8.226916 7.325940 31 C 11.740394 12.563289 12.574889 11.821202 10.999283 32 H 4.678239 4.772801 4.967117 4.919563 4.755411 33 H 4.032477 5.125719 6.056070 5.984779 5.062855 34 H 1.079096 2.123119 3.389660 3.841934 3.391139 35 H 3.388475 2.139664 1.084475 2.167183 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678722 37 H 7.254654 8.451326 9.125500 8.748515 7.655329 38 H 8.976601 10.080005 10.554121 10.035317 8.985716 39 H 11.031956 12.028140 12.332318 11.727527 10.763992 40 H 9.855035 10.564351 10.383439 9.518054 8.774148 41 H 7.452889 8.249913 8.165929 7.306627 6.442635 42 H 4.060841 5.011504 5.103501 4.177006 2.931620 43 H 4.391982 5.617631 6.104353 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527813 2.222169 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015372 4.722247 3.012504 2.501696 1.397113 27 C 7.208145 5.974692 4.393173 3.767573 2.414581 28 C 7.398639 6.315927 5.202710 4.255584 2.787501 29 C 6.453185 5.531299 4.952765 3.747542 2.414461 30 C 5.091312 4.150264 3.779563 2.472148 1.397651 31 C 8.775977 7.727994 6.605750 5.683723 4.215657 32 H 6.483436 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866934 4.577225 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116274 8.855914 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928879 38 H 6.197184 4.835822 2.706726 2.735119 2.157627 39 H 8.142071 6.862616 5.047644 4.641449 3.395056 40 H 6.930705 6.169786 5.894546 4.613053 3.395227 41 H 4.456342 3.755460 4.047444 2.657422 2.139827 42 H 2.695818 3.897794 6.110161 5.919052 7.109615 43 H 2.833097 3.577476 5.319553 5.504433 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435291 13.668748 13.850001 12.820162 11.500728 33 H 9.647438 10.996090 11.533888 10.819137 9.446559 34 H 8.922507 10.197884 10.571143 9.742757 8.401255 35 H 11.125416 12.142461 12.048387 10.912640 9.775050 36 H 6.239742 7.306055 7.292038 6.200280 4.906152 37 H 2.878884 4.208806 5.252332 5.286717 4.298930 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306970 9.453797 9.565322 8.549939 7.267178 43 H 7.827278 9.079472 9.443456 8.635688 7.310702 31 32 33 34 35 31 C 0.000000 32 H 15.200544 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955302 4.960925 3.559166 0.000000 35 H 13.250279 5.575897 7.023544 4.254336 0.000000 36 H 8.606508 6.628861 5.417396 4.505788 5.822961 37 H 6.583064 10.696673 7.377576 6.956358 10.033142 38 H 4.568980 12.464743 9.390133 8.838444 11.407096 39 H 2.663520 14.570520 11.726237 11.011554 13.108689 40 H 2.667010 13.134220 11.431797 10.255681 11.027668 41 H 4.587230 10.723874 8.990708 7.845995 8.913023 42 H 10.886413 4.573896 3.830071 4.516611 6.137462 43 H 10.818443 5.148611 2.784521 4.423659 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592724 2.210437 0.000000 39 H 8.304763 4.653397 2.449494 0.000000 40 H 6.521198 6.307566 4.943575 4.288181 0.000000 41 H 4.095030 4.776102 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472506 10.382597 8.888048 43 H 3.386477 6.145433 7.774641 9.896416 9.167174 41 42 43 41 H 0.000000 42 H 6.529663 0.000000 43 H 6.794809 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584596 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429217660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076724640 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000082 -0.000047 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1652 201. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000070 -0.000000204 2 9 -0.000000891 0.000001114 0.000000392 3 9 0.000000618 -0.000000047 0.000000160 4 8 -0.000001000 -0.000000086 -0.000000133 5 1 -0.000000705 0.000000232 -0.000000076 6 7 -0.000001349 -0.000000556 -0.000000462 7 7 -0.000000457 -0.000000586 -0.000000313 8 7 -0.000000721 -0.000000561 -0.000000358 9 7 0.000000352 -0.000000188 -0.000000067 10 7 0.000001893 0.000000153 0.000000415 11 6 -0.000000764 -0.000000519 -0.000000439 12 6 -0.000001025 -0.000000534 -0.000000545 13 6 -0.000000330 -0.000000598 -0.000000387 14 6 -0.000000238 -0.000000253 0.000000013 15 6 -0.000000305 0.000000180 0.000000087 16 6 -0.000000682 0.000000487 0.000000118 17 6 -0.000000593 0.000000592 0.000000210 18 6 -0.000000250 0.000000592 0.000000212 19 6 0.000000288 0.000001095 0.000000308 20 6 0.000000110 -0.000000120 0.000000122 21 6 -0.000000090 -0.000000187 0.000000165 22 6 -0.000000032 0.000000130 -0.000000131 23 6 -0.000000275 -0.000000068 -0.000000045 24 6 0.000000209 0.000000130 -0.000000218 25 6 0.000000561 0.000000005 0.000000164 26 6 0.000000421 -0.000000006 0.000000204 27 6 0.000000794 0.000000160 0.000000233 28 6 0.000001226 0.000000122 0.000000331 29 6 0.000001321 0.000000012 0.000000367 30 6 0.000000987 0.000000184 0.000000292 31 6 0.000001657 0.000000093 0.000000264 32 1 -0.000000822 -0.000000463 -0.000000397 33 1 -0.000001338 -0.000000521 -0.000000557 34 1 -0.000000970 0.000000566 0.000000037 35 1 -0.000000093 0.000001102 0.000000471 36 1 0.000000413 -0.000000251 -0.000000043 37 1 -0.000000462 0.000000002 -0.000000091 38 1 0.000000120 -0.000000009 0.000000009 39 1 0.000000726 0.000000085 0.000000120 40 1 0.000001714 0.000000085 0.000000391 41 1 0.000001078 0.000000030 0.000000257 42 1 -0.000000003 -0.000000762 -0.000000356 43 1 -0.000000506 -0.000000773 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000071 Search for a local minimum. Step number 40 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 7.28D-12 DEPred=-1.56D-11 R=-4.66D-01 Trust test=-4.66D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00331 0.00555 0.00663 0.01102 Eigenvalues --- 0.01188 0.01472 0.01530 0.01611 0.01829 Eigenvalues --- 0.01840 0.01873 0.01948 0.02079 0.02118 Eigenvalues --- 0.02122 0.02129 0.02182 0.02189 0.02215 Eigenvalues --- 0.02225 0.02230 0.02253 0.02259 0.02266 Eigenvalues --- 0.02303 0.02354 0.02427 0.02507 0.02534 Eigenvalues --- 0.02621 0.03445 0.04240 0.05324 0.05439 Eigenvalues --- 0.05610 0.06127 0.06360 0.07138 0.07356 Eigenvalues --- 0.08105 0.08160 0.09302 0.12763 0.13139 Eigenvalues --- 0.15437 0.15722 0.15836 0.15894 0.15974 Eigenvalues --- 0.16001 0.16003 0.16013 0.16030 0.16115 Eigenvalues --- 0.16207 0.16381 0.19445 0.21440 0.22057 Eigenvalues --- 0.22848 0.23063 0.23293 0.23572 0.23741 Eigenvalues --- 0.23913 0.24338 0.24787 0.24905 0.24925 Eigenvalues --- 0.25058 0.25430 0.25859 0.26112 0.26404 Eigenvalues --- 0.27585 0.30624 0.32451 0.34160 0.34668 Eigenvalues --- 0.34909 0.35423 0.35522 0.35789 0.35858 Eigenvalues --- 0.35880 0.35934 0.35962 0.36036 0.36187 Eigenvalues --- 0.36415 0.36516 0.36935 0.38340 0.39516 Eigenvalues --- 0.40355 0.41135 0.41587 0.42406 0.42969 Eigenvalues --- 0.43947 0.44620 0.45163 0.46072 0.46231 Eigenvalues --- 0.46804 0.47263 0.47466 0.47567 0.49511 Eigenvalues --- 0.49873 0.51529 0.52305 0.52658 0.53715 Eigenvalues --- 0.53880 0.54333 0.54626 0.55728 0.56963 Eigenvalues --- 0.60941 0.67754 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.27299222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36774 0.63226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R33 2.63194 0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 -0.00000 0.00000 -0.00000 2.77468 R36 2.64016 0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64118 0.00000 -0.00000 0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 -0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 -0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 -0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 -0.00000 0.00000 -0.00000 2.07333 A30 2.07571 0.00000 -0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 0.00000 2.11142 A43 2.22931 -0.00000 -0.00000 0.00000 -0.00000 2.22931 A44 2.04364 0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 0.00000 -0.00000 0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A54 2.19086 -0.00000 -0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 -0.00000 0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 0.00000 2.08023 A58 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 0.00000 2.07329 A61 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 -0.00000 0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 -0.00001 -0.00000 -0.00001 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 -0.00000 0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 0.00000 -0.36631 D22 -2.45898 0.00000 0.00000 -0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 -0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 -0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 -0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 -0.00000 0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 -0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 -0.00000 0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 -0.00000 0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 -0.00000 0.00000 0.00000 1.24703 D39 -0.07127 -0.00000 -0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 -0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 -0.00000 0.00000 -0.00000 -3.10281 D64 0.10907 -0.00000 -0.00000 0.00000 0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 0.00000 0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10405 0.00000 -0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 -0.00000 0.00000 0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 0.00000 0.00791 D76 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00001 -0.00000 0.00001 -3.12377 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05955 0.00000 0.00006 0.00000 0.00006 -3.05949 D80 0.08181 0.00000 0.00006 0.00000 0.00006 0.08187 D81 0.09456 0.00000 0.00006 0.00000 0.00006 0.09462 D82 -3.04726 0.00000 0.00006 0.00000 0.00006 -3.04720 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01055 0.00000 0.00001 0.00000 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00001 0.00000 0.00001 -3.13080 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D93 3.13311 -0.00000 -0.00001 -0.00000 -0.00001 3.13310 D94 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.292836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329646 7.763649 2 9 0 -0.202207 7.355354 1.467783 3 9 0 3.056419 10.102785 4.835384 4 8 0 2.796164 5.892593 5.092505 5 1 0 1.848821 5.714511 5.058418 6 7 0 4.823081 6.250512 1.485231 7 7 0 4.793583 8.246670 2.542663 8 7 0 4.713248 7.233147 3.432936 9 7 0 1.924712 7.702226 8.771194 10 7 0 -0.168765 9.200846 15.905138 11 6 0 4.861747 7.604482 1.395128 12 6 0 4.718897 6.055217 2.782120 13 6 0 4.478860 7.502944 4.825538 14 6 0 2.993716 7.285384 5.184842 15 6 0 2.087088 8.056257 4.170716 16 6 0 1.292215 7.347453 3.270816 17 6 0 0.558516 8.047951 2.330419 18 6 0 0.530557 9.442677 2.312203 19 6 0 1.358794 10.109763 3.179684 20 6 0 2.142547 9.441787 4.068039 21 6 0 2.642668 7.810297 6.510544 22 6 0 2.259810 7.094262 7.630109 23 6 0 1.764501 5.490335 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080967 26 6 0 1.071154 6.442373 12.153574 27 6 0 0.701865 6.923080 13.395560 28 6 0 0.522755 8.296411 13.582285 29 6 0 0.718259 9.178827 12.516160 30 6 0 1.087135 8.688146 11.278269 31 6 0 0.141114 8.796496 14.864431 32 1 0 4.948562 8.130796 0.459504 33 1 0 4.647515 5.110857 3.293009 34 1 0 1.282536 6.268987 3.235248 35 1 0 -0.184771 9.941779 1.667774 36 1 0 2.662077 8.883322 6.635869 37 1 0 1.583611 4.618166 9.986172 38 1 0 1.213174 5.378382 12.028454 39 1 0 0.553264 6.244528 14.222614 40 1 0 0.579337 10.239675 12.664856 41 1 0 1.240816 9.359629 10.446715 42 1 0 4.764464 8.531457 5.012097 43 1 0 5.076214 6.831563 5.439854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046823 0.000000 3 F 5.660418 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758949 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145338 5.402280 4.153182 4.679870 7 N 6.506841 5.187265 3.423371 4.004129 4.627361 8 N 5.342681 5.295136 3.598161 2.868182 3.626760 9 N 2.595683 7.614717 4.747004 4.191295 4.212064 10 N 9.328707 14.554868 11.565240 11.689670 11.570503 11 C 7.256605 5.070599 4.619100 4.568128 5.105821 12 C 5.615694 5.256910 4.833480 3.010187 3.678987 13 C 4.290977 5.762698 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515664 16 C 5.013661 2.341855 3.626588 2.774353 2.484317 17 C 6.301070 1.342583 4.091053 4.157134 3.814683 18 C 7.037320 2.367890 3.630725 5.046401 4.814431 19 C 6.679932 3.599180 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807729 2.869295 2.389976 2.670427 22 C 1.769911 6.641080 4.182856 2.858517 2.947239 23 C 1.690541 8.364367 6.603399 4.428987 4.329049 24 C 2.555285 8.505825 6.071007 4.887392 4.827537 25 C 3.984971 9.724753 7.069512 6.342644 6.259056 26 C 4.674702 10.800051 8.419964 7.289486 7.174663 27 C 6.049221 11.969798 9.430327 8.624890 8.502005 28 C 6.750805 12.172605 9.283896 9.111702 9.004498 29 C 6.299868 11.235610 8.081770 8.380196 8.300457 30 C 4.993849 9.984206 6.884043 6.999970 6.936082 31 C 8.173382 13.478314 10.525549 10.534348 10.419827 32 H 8.281716 5.305502 5.159192 5.577371 6.049532 33 H 5.087064 5.647036 5.461671 2.697554 3.363592 34 H 4.720882 2.551193 4.517201 2.425314 1.987982 35 H 8.016436 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210055 3.368147 3.631956 37 H 2.421529 9.123831 7.666865 5.200233 5.055202 38 H 4.384649 10.836950 8.801011 7.132858 7.007027 39 H 6.735512 12.825380 10.453325 9.408153 9.270484 40 H 7.131294 11.588984 8.213118 9.008438 8.941287 41 H 4.941494 9.312392 5.944387 6.565593 6.533782 42 H 4.923968 6.213952 2.327599 3.293065 4.054418 43 H 3.969375 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040941 0.000000 10 N 15.542095 14.286045 13.537419 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810956 14.352625 13 C 3.583954 2.421506 1.437730 4.704423 12.134284 14 C 4.254957 3.338367 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616937 12.003984 16 C 4.105924 3.687597 3.426780 5.547979 12.852845 17 C 4.704429 4.245036 4.375072 6.593148 13.642987 18 C 5.412907 4.433614 4.861376 6.833111 13.613061 19 C 5.455847 3.959126 4.426219 6.114040 12.848998 20 C 4.903101 3.283758 3.448181 5.019282 12.063048 21 C 5.695691 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863631 1.335660 8.877601 23 C 8.501374 7.970779 6.863674 2.299955 7.750608 24 C 8.871697 7.989651 7.031742 1.340902 6.842422 25 C 10.289103 9.285018 8.389396 2.432669 5.374358 26 C 11.310495 10.463343 9.483654 3.708946 4.818798 27 C 12.621122 11.673877 10.744357 4.846358 3.499171 28 C 13.000663 11.837048 11.031775 5.046300 2.586861 29 C 12.128726 10.814241 10.111902 4.202458 3.503209 30 C 10.761178 9.499656 8.764415 2.821170 4.821625 31 C 14.401592 13.182327 12.410784 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643746 14.106395 34 H 3.949476 4.088808 3.569100 5.754413 13.085419 35 H 6.223934 5.331307 5.868823 7.741065 14.256640 36 H 6.175006 4.658645 4.145981 2.549177 9.697104 37 H 9.242549 8.881203 7.718656 3.332259 7.688040 38 H 11.178175 10.536917 9.464333 4.064023 5.616910 39 H 13.433997 12.586108 11.606032 5.807214 3.477361 40 H 12.605824 11.144089 10.552572 4.838314 3.483999 41 H 10.139400 8.736982 8.110044 2.453990 5.639726 42 H 4.200587 2.485971 2.044989 4.783579 11.976777 43 H 4.005090 3.236684 2.078638 4.667745 11.943428 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694705 3.549091 2.561728 1.394291 17 C 4.425972 4.635062 4.678862 3.828764 2.392340 18 C 4.793662 5.407209 5.066411 4.355815 2.792672 19 C 4.661732 5.280880 4.386246 3.830240 2.393625 20 C 4.232516 4.445225 3.129101 2.573287 1.390436 21 C 5.579798 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534412 3.599559 2.560171 3.594811 23 C 8.822363 7.251938 5.671780 4.726472 5.816646 24 C 8.984424 7.652584 5.718225 4.781011 5.730808 25 C 10.335723 9.076476 7.034700 6.144089 6.998098 26 C 11.465742 10.063800 8.150913 7.278058 8.207482 27 C 12.719249 11.381338 9.383348 8.532276 9.396845 28 C 12.955015 11.801446 9.641628 8.811633 9.543713 29 C 11.971817 10.977868 8.723324 7.906393 8.531137 30 C 10.634778 9.607631 7.385543 6.537021 7.205311 31 C 14.322269 13.208064 11.012207 10.203688 10.894509 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472694 3.777323 2.786058 2.171806 35 H 5.568180 6.355556 6.137495 5.434057 3.870562 36 H 5.825749 5.203852 2.912635 2.183774 2.663011 37 H 9.668003 7.987083 6.583051 5.670557 6.774474 38 H 11.460158 9.911755 8.189046 7.324071 8.347382 39 H 13.599885 12.176750 10.261528 9.419156 10.328390 40 H 12.340585 11.502787 9.173379 8.396884 8.898935 41 H 9.905701 9.042246 6.747581 5.921356 6.465533 42 H 3.735132 3.332663 1.083611 2.172116 2.846416 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764615 2.369128 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540309 4.676923 4.975113 4.246234 2.979549 22 C 4.472558 5.647179 6.065105 5.450812 4.267665 23 C 6.403459 7.596326 8.192020 7.743255 6.631945 24 C 6.511736 7.600294 7.965215 7.351653 6.274727 25 C 7.810258 8.809562 9.052875 8.381129 7.380227 26 C 8.931485 9.966697 10.302750 9.698618 8.690238 27 C 10.150816 11.123095 11.367433 10.721503 9.768423 28 C 10.383592 11.254666 11.328228 10.592513 9.718873 29 C 9.442444 10.249571 10.209094 9.404611 8.571376 30 C 8.121504 8.986284 9.014957 8.226899 7.325932 31 C 11.740387 12.563280 12.574882 11.821199 10.999282 32 H 4.678245 4.772807 4.967121 4.919565 4.755411 33 H 4.032480 5.125721 6.056071 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841935 3.391139 35 H 3.388475 2.139664 1.084475 2.167183 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678721 37 H 7.254648 8.451319 9.125494 8.748512 7.655326 38 H 8.976620 10.080032 10.554146 10.035333 8.985722 39 H 11.031970 12.028161 12.332338 11.727541 10.763999 40 H 9.855005 10.564311 10.383401 9.518031 8.774138 41 H 7.452853 8.249866 8.165884 7.306597 6.442621 42 H 4.060843 5.011505 5.103501 4.177005 2.931620 43 H 4.391984 5.617632 6.104353 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271183 33 H 4.653914 5.333429 6.746660 7.322657 8.772075 34 H 3.866932 4.577220 6.213440 6.550989 7.915306 35 H 5.999171 7.045124 9.116268 8.855907 9.879646 36 H 1.080493 2.085921 4.455653 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735117 2.157626 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897796 6.110163 5.919053 7.109617 43 H 2.833098 3.577479 5.319556 5.504436 6.824498 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435285 13.668744 13.850003 12.820171 11.500736 33 H 9.647430 10.996084 11.533890 10.819148 9.446570 34 H 8.922515 10.197890 10.571135 9.742736 8.401233 35 H 11.125430 12.142473 12.048378 10.912609 9.775017 36 H 6.239738 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453785 9.565327 8.549961 7.267202 43 H 7.827260 9.079458 9.443461 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953355 4.152037 0.000000 34 H 11.955294 4.960931 3.559170 0.000000 35 H 13.250270 5.575901 7.023545 4.254335 0.000000 36 H 8.606511 6.628860 5.417395 4.505786 5.822959 37 H 6.583058 10.696675 7.377580 6.956352 10.033134 38 H 4.568981 12.464730 9.390116 8.838465 11.407127 39 H 2.663520 14.570512 11.726225 11.011568 13.108714 40 H 2.667009 13.134234 11.431814 10.255650 11.027621 41 H 4.587230 10.723889 8.990727 7.845959 8.912968 42 H 10.886419 4.573895 3.830071 4.516613 6.137461 43 H 10.818448 5.148610 2.784521 4.423662 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083297 8.472474 10.382576 8.888083 43 H 3.386477 6.145438 7.774604 9.896391 9.167212 41 42 43 41 H 0.000000 42 H 6.529705 0.000000 43 H 6.794855 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429990285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077497289 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000051 0.000029 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2904 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000602 -0.000000031 -0.000000081 2 9 -0.000000937 0.000001046 0.000000309 3 9 0.000000551 -0.000000088 0.000000099 4 8 -0.000000840 -0.000000070 -0.000000191 5 1 -0.000000857 0.000000211 -0.000000075 6 7 -0.000001243 -0.000000520 -0.000000515 7 7 -0.000000465 -0.000000577 -0.000000329 8 7 -0.000000645 -0.000000580 -0.000000434 9 7 0.000000337 -0.000000140 0.000000001 10 7 0.000001901 0.000000164 0.000000428 11 6 -0.000000841 -0.000000507 -0.000000414 12 6 -0.000001125 -0.000000529 -0.000000455 13 6 -0.000000334 -0.000000589 -0.000000345 14 6 -0.000000424 -0.000000123 -0.000000075 15 6 -0.000000210 0.000000064 0.000000094 16 6 -0.000000601 0.000000504 0.000000142 17 6 -0.000000567 0.000000822 0.000000287 18 6 -0.000000215 0.000000619 0.000000272 19 6 0.000000195 0.000000921 0.000000240 20 6 0.000000174 -0.000000046 0.000000156 21 6 -0.000000026 -0.000000177 0.000000048 22 6 -0.000000024 -0.000000008 -0.000000075 23 6 -0.000000261 -0.000000056 -0.000000140 24 6 0.000000219 0.000000077 -0.000000063 25 6 0.000000549 0.000000017 0.000000134 26 6 0.000000438 0.000000008 0.000000094 27 6 0.000000773 0.000000076 0.000000192 28 6 0.000001249 0.000000095 0.000000293 29 6 0.000001367 0.000000099 0.000000338 30 6 0.000001026 0.000000074 0.000000225 31 6 0.000001596 0.000000147 0.000000397 32 1 -0.000000817 -0.000000470 -0.000000409 33 1 -0.000001337 -0.000000556 -0.000000542 34 1 -0.000000982 0.000000514 0.000000051 35 1 -0.000000069 0.000001091 0.000000489 36 1 0.000000367 -0.000000202 -0.000000010 37 1 -0.000000460 0.000000018 -0.000000109 38 1 0.000000084 -0.000000008 0.000000008 39 1 0.000000696 0.000000058 0.000000154 40 1 0.000001725 0.000000133 0.000000408 41 1 0.000001103 0.000000059 0.000000264 42 1 0.000000003 -0.000000722 -0.000000351 43 1 -0.000000473 -0.000000815 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000038 Search for a local minimum. Step number 41 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= -7.28D-12 DEPred=-2.29D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00079 0.00390 0.00543 0.00681 0.01116 Eigenvalues --- 0.01192 0.01478 0.01524 0.01612 0.01817 Eigenvalues --- 0.01841 0.01875 0.01961 0.02080 0.02117 Eigenvalues --- 0.02123 0.02128 0.02182 0.02188 0.02213 Eigenvalues --- 0.02225 0.02229 0.02254 0.02259 0.02265 Eigenvalues --- 0.02303 0.02355 0.02427 0.02507 0.02534 Eigenvalues --- 0.02619 0.03463 0.04257 0.05337 0.05440 Eigenvalues --- 0.05619 0.06198 0.06374 0.07202 0.07367 Eigenvalues --- 0.08109 0.08171 0.09305 0.12761 0.13154 Eigenvalues --- 0.15516 0.15727 0.15865 0.15901 0.15977 Eigenvalues --- 0.16001 0.16003 0.16013 0.16033 0.16116 Eigenvalues --- 0.16204 0.16440 0.19539 0.21542 0.22059 Eigenvalues --- 0.22854 0.23063 0.23288 0.23570 0.23742 Eigenvalues --- 0.23916 0.24330 0.24798 0.24907 0.24929 Eigenvalues --- 0.25059 0.25444 0.25857 0.26106 0.26361 Eigenvalues --- 0.27589 0.30759 0.32383 0.34171 0.34642 Eigenvalues --- 0.34907 0.35423 0.35530 0.35792 0.35858 Eigenvalues --- 0.35880 0.35934 0.35963 0.36038 0.36197 Eigenvalues --- 0.36421 0.36533 0.36970 0.38395 0.39447 Eigenvalues --- 0.40462 0.41113 0.41615 0.42408 0.42970 Eigenvalues --- 0.43923 0.44681 0.45178 0.46060 0.46225 Eigenvalues --- 0.46775 0.47262 0.47502 0.47571 0.49574 Eigenvalues --- 0.49829 0.51494 0.52293 0.52639 0.53834 Eigenvalues --- 0.53901 0.54312 0.54625 0.55692 0.56962 Eigenvalues --- 0.60925 0.67661 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.04900242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82469 0.17531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 -0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 -0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 -0.00000 0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 -0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 -0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 -0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 -0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 -0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 0.00000 2.04364 A45 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 -0.00000 0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 0.00000 2.23329 A52 1.99930 0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 -0.00000 0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 -0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 -0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 -0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 -0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 -0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 -0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 0.00000 -0.01042 D29 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 -0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 -0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 -0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97922 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18592 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 -0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 -0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 -0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 -0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 -0.00000 -0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12377 -0.00000 -0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05949 -0.00000 -0.00001 0.00000 -0.00001 -3.05950 D80 0.08187 -0.00000 -0.00001 0.00000 -0.00001 0.08186 D81 0.09462 -0.00000 -0.00001 -0.00000 -0.00001 0.09461 D82 -3.04720 -0.00000 -0.00001 -0.00000 -0.00001 -3.04721 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.681555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329647 7.763649 2 9 0 -0.202202 7.355349 1.467776 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092505 5 1 0 1.848820 5.714510 5.058416 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793582 8.246671 2.542665 8 7 0 4.713248 7.233149 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200845 15.905141 11 6 0 4.861750 7.604483 1.395130 12 6 0 4.718899 6.055218 2.782123 13 6 0 4.478857 7.502947 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170714 16 6 0 1.292216 7.347450 3.270812 17 6 0 0.558517 8.047947 2.330414 18 6 0 0.530556 9.442674 2.312197 19 6 0 1.358790 10.109762 3.179680 20 6 0 2.142542 9.441787 4.068038 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071146 6.442372 12.153572 27 6 0 0.701858 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718271 9.178828 12.516164 30 6 0 1.087145 8.688147 11.278273 31 6 0 0.141119 8.796495 14.864434 32 1 0 4.948566 8.130796 0.459506 33 1 0 4.647518 5.110859 3.293013 34 1 0 1.282539 6.268984 3.235244 35 1 0 -0.184771 9.941774 1.667765 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583616 4.618166 9.986172 38 1 0 1.213157 5.378379 12.028449 39 1 0 0.553250 6.244525 14.222610 40 1 0 0.579357 10.239676 12.664863 41 1 0 1.240833 9.359631 10.446721 42 1 0 4.764459 8.531461 5.012098 43 1 0 5.076211 6.831568 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627360 8 N 5.342679 5.295134 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554878 11.565237 11.689670 11.570505 11 C 7.256604 5.070597 4.619104 4.568128 5.105821 12 C 5.615692 5.256908 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626589 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157133 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371355 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389976 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364372 6.603397 4.428986 4.329050 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800054 8.419962 7.289485 7.174663 27 C 6.049220 11.969803 9.430325 8.624889 8.502006 28 C 6.750806 12.172614 9.283894 9.111701 9.004500 29 C 6.299868 11.235623 8.081767 8.380196 8.300461 30 C 4.993850 9.984218 6.884040 6.999970 6.936085 31 C 8.173382 13.478323 10.525547 10.534347 10.419830 32 H 8.281715 5.305501 5.159197 5.577371 6.049532 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123837 7.666863 5.200232 5.055204 38 H 4.384649 10.836949 8.801010 7.132857 7.007026 39 H 6.735512 12.825382 10.453324 9.408152 9.270484 40 H 7.131294 11.589000 8.213114 9.008438 8.941291 41 H 4.941494 9.312408 5.944383 6.565593 6.533787 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849307 4.616938 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375071 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426221 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128724 10.814239 10.111899 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821625 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949475 4.088806 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868822 7.741071 14.256651 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178175 10.536918 9.464334 4.064023 5.616910 39 H 13.433997 12.586108 11.606031 5.807214 3.477361 40 H 12.605822 11.144085 10.552567 4.838314 3.483999 41 H 10.139398 8.736979 8.110039 2.453990 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585915 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635061 4.678861 3.828764 2.392340 18 C 4.793662 5.407209 5.066410 4.355814 2.792673 19 C 4.661735 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730809 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465742 10.063798 8.150912 7.278058 8.207483 27 C 12.719249 11.381336 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634777 9.607628 7.385538 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240321 3.472692 3.777321 2.786058 2.171806 35 H 5.568180 6.355556 6.137495 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670556 6.774475 38 H 11.460159 9.911755 8.189047 7.324071 8.347382 39 H 13.599886 12.176749 10.261528 9.419156 10.328390 40 H 12.340583 11.502784 9.173373 8.396884 8.898940 41 H 9.905699 9.042242 6.747574 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367437 10.721506 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121511 8.986294 9.014966 8.226906 7.325935 31 C 11.740392 12.563288 12.574890 11.821203 10.999285 32 H 4.678244 4.772807 4.967122 4.919567 4.755414 33 H 4.032479 5.125720 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976620 10.080032 10.554146 10.035333 8.985721 39 H 11.031971 12.028162 12.332340 11.727542 10.763999 40 H 9.855015 10.564324 10.383414 9.518039 8.774142 41 H 7.452863 8.249879 8.165896 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772073 34 H 3.866933 4.577223 6.213444 6.550993 7.915311 35 H 5.999173 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169789 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319552 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435285 13.668744 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533887 10.819144 9.446567 34 H 8.922518 10.197894 10.571141 9.742745 8.401241 35 H 11.125434 12.142478 12.048388 10.912623 9.775030 36 H 6.239738 7.306052 7.292040 6.200287 4.906159 37 H 2.878884 4.208805 5.252327 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565324 8.549955 7.267196 43 H 7.827259 9.079456 9.443456 8.635704 7.310720 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960929 3.559168 0.000000 35 H 13.250280 5.575901 7.023545 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583059 10.696674 7.377576 6.956356 10.033140 38 H 4.568980 12.464731 9.390115 8.838465 11.407127 39 H 2.663520 14.570513 11.726224 11.011570 13.108717 40 H 2.667009 13.134233 11.431809 10.255660 11.027637 41 H 4.587230 10.723888 8.990723 7.845969 8.912984 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472477 10.382576 8.888076 43 H 3.386476 6.145433 7.774605 9.896390 9.167202 41 42 43 41 H 0.000000 42 H 6.529696 0.000000 43 H 6.794844 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429423578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076930588 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000007 -0.000004 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3042 2898. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000078 -0.000000174 2 9 -0.000000898 0.000001096 0.000000358 3 9 0.000000421 -0.000000181 -0.000000028 4 8 -0.000000816 -0.000000108 -0.000000205 5 1 -0.000000876 0.000000215 -0.000000072 6 7 -0.000001261 -0.000000503 -0.000000484 7 7 -0.000000455 -0.000000567 -0.000000374 8 7 -0.000000649 -0.000000592 -0.000000403 9 7 0.000000326 -0.000000050 0.000000014 10 7 0.000001886 0.000000178 0.000000465 11 6 -0.000000843 -0.000000484 -0.000000411 12 6 -0.000001117 -0.000000554 -0.000000487 13 6 -0.000000348 -0.000000602 -0.000000381 14 6 -0.000000345 -0.000000134 -0.000000063 15 6 -0.000000298 0.000000244 -0.000000001 16 6 -0.000000642 0.000000518 0.000000115 17 6 -0.000000573 0.000000736 0.000000267 18 6 -0.000000115 0.000000785 0.000000368 19 6 0.000000249 0.000000519 0.000000311 20 6 0.000000196 0.000000186 0.000000152 21 6 0.000000014 -0.000000136 -0.000000105 22 6 -0.000000036 -0.000000053 -0.000000048 23 6 -0.000000279 -0.000000039 -0.000000068 24 6 0.000000191 -0.000000003 0.000000074 25 6 0.000000552 0.000000028 0.000000126 26 6 0.000000440 0.000000016 0.000000127 27 6 0.000000788 0.000000099 0.000000187 28 6 0.000001245 0.000000111 0.000000307 29 6 0.000001353 0.000000076 0.000000344 30 6 0.000001004 0.000000087 0.000000251 31 6 0.000001620 0.000000118 0.000000324 32 1 -0.000000820 -0.000000478 -0.000000393 33 1 -0.000001338 -0.000000564 -0.000000533 34 1 -0.000000980 0.000000504 0.000000051 35 1 -0.000000068 0.000001083 0.000000502 36 1 0.000000370 -0.000000151 0.000000000 37 1 -0.000000475 -0.000000025 -0.000000082 38 1 0.000000095 -0.000000028 0.000000006 39 1 0.000000706 0.000000052 0.000000154 40 1 0.000001717 0.000000135 0.000000400 41 1 0.000001097 0.000000071 0.000000246 42 1 0.000000008 -0.000000702 -0.000000339 43 1 -0.000000463 -0.000000825 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000014 Search for a local minimum. Step number 42 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= 1.36D-11 DEPred=-1.68D-12 R=-8.11D+00 Trust test=-8.11D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00084 0.00379 0.00552 0.00677 0.01108 Eigenvalues --- 0.01192 0.01471 0.01525 0.01613 0.01823 Eigenvalues --- 0.01840 0.01873 0.01946 0.02079 0.02118 Eigenvalues --- 0.02122 0.02137 0.02182 0.02189 0.02214 Eigenvalues --- 0.02225 0.02230 0.02253 0.02259 0.02266 Eigenvalues --- 0.02303 0.02354 0.02425 0.02507 0.02534 Eigenvalues --- 0.02620 0.03438 0.04258 0.05333 0.05439 Eigenvalues --- 0.05620 0.06190 0.06366 0.07188 0.07382 Eigenvalues --- 0.08105 0.08169 0.09300 0.12763 0.13154 Eigenvalues --- 0.15519 0.15716 0.15842 0.15900 0.15975 Eigenvalues --- 0.16001 0.16003 0.16013 0.16030 0.16116 Eigenvalues --- 0.16204 0.16450 0.19524 0.21459 0.22059 Eigenvalues --- 0.22829 0.23056 0.23294 0.23570 0.23739 Eigenvalues --- 0.23912 0.24329 0.24782 0.24906 0.24931 Eigenvalues --- 0.25059 0.25450 0.25857 0.26105 0.26345 Eigenvalues --- 0.27583 0.30699 0.32399 0.34150 0.34678 Eigenvalues --- 0.34912 0.35415 0.35519 0.35788 0.35855 Eigenvalues --- 0.35880 0.35934 0.35963 0.36038 0.36200 Eigenvalues --- 0.36421 0.36523 0.36988 0.38304 0.39576 Eigenvalues --- 0.40441 0.41126 0.41612 0.42421 0.42971 Eigenvalues --- 0.43938 0.44692 0.45171 0.46029 0.46207 Eigenvalues --- 0.46800 0.47262 0.47468 0.47580 0.49601 Eigenvalues --- 0.49835 0.51442 0.52293 0.52676 0.53802 Eigenvalues --- 0.53861 0.54346 0.54613 0.55721 0.56964 Eigenvalues --- 0.60944 0.67780 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.51057553D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36762636D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18592 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05947 D80 0.08186 0.00000 0.00000 0.00004 0.00004 0.08190 D81 0.09461 0.00000 0.00000 0.00004 0.00004 0.09465 D82 -3.04721 0.00000 0.00000 0.00004 0.00004 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.728552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230126 5.329646 7.763647 2 9 0 -0.202203 7.355368 1.467776 3 9 0 3.056425 10.102784 4.835387 4 8 0 2.796155 5.892593 5.092504 5 1 0 1.848811 5.714515 5.058415 6 7 0 4.823079 6.250505 1.485233 7 7 0 4.793587 8.246663 2.542666 8 7 0 4.713247 7.233140 3.432938 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168761 9.200843 15.905141 11 6 0 4.861751 7.604475 1.395131 12 6 0 4.718892 6.055210 2.782122 13 6 0 4.478858 7.502938 4.825540 14 6 0 2.993712 7.285384 5.184842 15 6 0 2.087089 8.056261 4.170714 16 6 0 1.292215 7.347459 3.270812 17 6 0 0.558520 8.047961 2.330414 18 6 0 0.530567 9.442688 2.312198 19 6 0 1.358805 10.109770 3.179682 20 6 0 2.142553 9.441790 4.068039 21 6 0 2.642665 7.810296 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071185 6.442375 12.153581 27 6 0 0.701897 6.923082 13.395569 28 6 0 0.522756 8.296409 13.582287 29 6 0 0.718230 9.178824 12.516154 30 6 0 1.087105 8.688144 11.278263 31 6 0 0.141117 8.796493 14.864434 32 1 0 4.948571 8.130789 0.459507 33 1 0 4.647505 5.110851 3.293010 34 1 0 1.282532 6.268993 3.235243 35 1 0 -0.184756 9.941793 1.667767 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583599 4.618167 9.986170 38 1 0 1.213231 5.378387 12.028467 39 1 0 0.553321 6.244531 14.222628 40 1 0 0.579286 10.239669 12.664845 41 1 0 1.240763 9.359625 10.446703 42 1 0 4.764465 8.531450 5.012099 43 1 0 5.076208 6.831555 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679870 7 N 6.506840 5.187264 3.423374 4.004129 4.627361 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328706 14.554875 11.565240 11.689669 11.570504 11 C 7.256604 5.070598 4.619103 4.568129 5.105821 12 C 5.615692 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869294 2.389975 2.670428 22 C 1.769911 6.641083 4.182855 2.858516 2.947240 23 C 1.690541 8.364372 6.603397 4.428986 4.329051 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069511 6.342644 6.259058 26 C 4.674701 10.800070 8.419961 7.289485 7.174669 27 C 6.049220 11.969816 9.430325 8.624889 8.502011 28 C 6.750805 12.172613 9.283896 9.111701 9.004499 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984200 6.884045 6.999969 6.936078 31 C 8.173381 13.478321 10.525550 10.534347 10.419828 32 H 8.281715 5.305502 5.159196 5.577372 6.049532 33 H 5.087061 5.647034 5.461672 2.697553 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631955 37 H 2.421530 9.123836 7.666864 5.200233 5.055204 38 H 4.384648 10.836978 8.801005 7.132856 7.007037 39 H 6.735512 12.825405 10.453322 9.408152 9.270492 40 H 7.131293 11.588972 8.213122 9.008437 8.941281 41 H 4.941494 9.312375 5.944391 6.565593 6.533774 42 H 4.923966 6.213950 2.327599 3.293065 4.054418 43 H 3.969372 6.626721 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616938 12.003987 16 C 4.105923 3.687597 3.426778 5.547982 12.852850 17 C 4.704428 4.245035 4.375071 6.593151 13.642994 18 C 5.412907 4.433614 4.861375 6.833115 13.613069 19 C 5.455849 3.959128 4.426220 6.114043 12.849004 20 C 4.903102 3.283759 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463337 9.483646 3.708945 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000662 11.837048 11.031773 5.046300 2.586861 29 C 12.128729 10.814246 10.111907 4.202459 3.503208 30 C 10.761181 9.499661 8.764420 2.821172 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949475 4.088808 3.569099 5.754416 13.085423 35 H 6.223933 5.331306 5.868821 7.741071 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178165 10.536905 9.464319 4.064021 5.616910 39 H 13.433990 12.586099 11.606021 5.807213 3.477360 40 H 12.605830 11.144098 10.552581 4.838316 3.483999 41 H 10.139406 8.736993 8.110054 2.453993 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976777 43 H 4.005090 3.236683 2.078638 4.667742 11.943425 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465737 10.063792 8.150903 7.278056 8.207488 27 C 12.719245 11.381331 9.383340 8.532275 9.396850 28 C 12.955016 11.801444 9.641626 8.811633 9.543716 29 C 11.971822 10.977871 8.723329 7.906395 8.531137 30 C 10.634782 9.607634 7.385549 6.537023 7.205310 31 C 14.322270 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472692 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460149 9.911743 8.189029 7.324067 8.347390 39 H 13.599879 12.176740 10.261515 9.419154 10.328397 40 H 12.340593 11.502794 9.173389 8.396887 8.898933 41 H 9.905709 9.042253 6.747594 5.921359 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450815 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631947 24 C 6.511740 7.600299 7.965220 7.351657 6.274729 25 C 7.810262 8.809567 9.052881 8.381134 7.380230 26 C 8.931496 9.966712 10.302765 9.698628 8.690242 27 C 10.150826 11.123109 11.367448 10.721514 9.768428 28 C 10.383597 11.254672 11.328235 10.592518 9.718876 29 C 9.442442 10.249569 10.209092 9.404611 8.571377 30 C 8.121501 8.986280 9.014953 8.226898 7.325932 31 C 11.740391 12.563286 12.574890 11.821204 10.999286 32 H 4.678245 4.772808 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655328 38 H 8.976636 10.080054 10.554167 10.035346 8.985728 39 H 11.031985 12.028181 12.332358 11.727554 10.764005 40 H 9.854999 10.564302 10.383393 9.518027 8.774138 41 H 7.452843 8.249852 8.165871 7.306589 6.442618 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577222 6.213444 6.550993 7.915310 35 H 5.999173 7.045127 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641448 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668741 13.850004 12.820175 11.500740 33 H 9.647422 10.996076 11.533887 10.819150 9.446573 34 H 8.922527 10.197901 10.571139 9.742734 8.401229 35 H 11.125449 12.142492 12.048388 10.912608 9.775014 36 H 6.239735 7.306051 7.292042 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306944 9.453776 9.565326 8.549968 7.267210 43 H 7.827245 9.079445 9.443457 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955298 4.960931 3.559167 0.000000 35 H 13.250280 5.575901 7.023543 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822960 37 H 6.583056 10.696674 7.377577 6.956355 10.033140 38 H 4.568981 12.464723 9.390102 8.838482 11.407153 39 H 2.663520 14.570507 11.726215 11.011583 13.108739 40 H 2.667009 13.134241 11.431819 10.255643 11.027612 41 H 4.587230 10.723896 8.990734 7.845948 8.912954 42 H 10.886418 4.573895 3.830071 4.516612 6.137460 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095052 4.776092 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472455 10.382561 8.888097 43 H 3.386476 6.145435 7.774579 9.896372 9.167225 41 42 43 41 H 0.000000 42 H 6.529722 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429417533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076924538 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000032 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1652 201. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000066 -0.000000123 2 9 -0.000000912 0.000001078 0.000000340 3 9 0.000000455 -0.000000176 0.000000003 4 8 -0.000000807 -0.000000094 -0.000000193 5 1 -0.000000878 0.000000214 -0.000000073 6 7 -0.000001241 -0.000000500 -0.000000495 7 7 -0.000000476 -0.000000557 -0.000000368 8 7 -0.000000620 -0.000000588 -0.000000425 9 7 0.000000325 -0.000000017 0.000000045 10 7 0.000001895 0.000000178 0.000000463 11 6 -0.000000846 -0.000000501 -0.000000416 12 6 -0.000001143 -0.000000556 -0.000000473 13 6 -0.000000351 -0.000000597 -0.000000359 14 6 -0.000000372 -0.000000142 -0.000000168 15 6 -0.000000277 0.000000181 0.000000042 16 6 -0.000000616 0.000000506 0.000000133 17 6 -0.000000560 0.000000816 0.000000281 18 6 -0.000000116 0.000000805 0.000000372 19 6 0.000000199 0.000000477 0.000000260 20 6 0.000000177 0.000000192 0.000000151 21 6 0.000000013 -0.000000114 -0.000000087 22 6 -0.000000070 -0.000000108 -0.000000034 23 6 -0.000000283 -0.000000028 -0.000000088 24 6 0.000000194 -0.000000045 0.000000056 25 6 0.000000555 0.000000024 0.000000109 26 6 0.000000443 0.000000008 0.000000086 27 6 0.000000780 0.000000046 0.000000180 28 6 0.000001251 0.000000104 0.000000298 29 6 0.000001368 0.000000120 0.000000324 30 6 0.000001026 0.000000067 0.000000228 31 6 0.000001590 0.000000144 0.000000392 32 1 -0.000000817 -0.000000479 -0.000000393 33 1 -0.000001332 -0.000000554 -0.000000538 34 1 -0.000000984 0.000000503 0.000000048 35 1 -0.000000056 0.000001064 0.000000514 36 1 0.000000366 -0.000000127 0.000000011 37 1 -0.000000456 -0.000000001 -0.000000105 38 1 0.000000079 -0.000000014 0.000000009 39 1 0.000000696 0.000000048 0.000000164 40 1 0.000001724 0.000000145 0.000000407 41 1 0.000001107 0.000000075 0.000000253 42 1 0.000000006 -0.000000701 -0.000000338 43 1 -0.000000463 -0.000000832 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 Search for a local minimum. Step number 43 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= -4.09D-11 DEPred=-2.73D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00082 0.00387 0.00549 0.00679 0.01116 Eigenvalues --- 0.01192 0.01476 0.01524 0.01612 0.01816 Eigenvalues --- 0.01841 0.01873 0.01950 0.02079 0.02118 Eigenvalues --- 0.02122 0.02131 0.02182 0.02188 0.02214 Eigenvalues --- 0.02225 0.02229 0.02254 0.02259 0.02266 Eigenvalues --- 0.02303 0.02354 0.02426 0.02508 0.02534 Eigenvalues --- 0.02618 0.03442 0.04256 0.05336 0.05441 Eigenvalues --- 0.05617 0.06192 0.06370 0.07196 0.07394 Eigenvalues --- 0.08106 0.08166 0.09305 0.12763 0.13156 Eigenvalues --- 0.15522 0.15720 0.15848 0.15897 0.15976 Eigenvalues --- 0.16001 0.16002 0.16012 0.16031 0.16116 Eigenvalues --- 0.16210 0.16455 0.19532 0.21504 0.22059 Eigenvalues --- 0.22834 0.23056 0.23292 0.23567 0.23736 Eigenvalues --- 0.23912 0.24330 0.24779 0.24908 0.24929 Eigenvalues --- 0.25059 0.25461 0.25857 0.26109 0.26343 Eigenvalues --- 0.27584 0.30740 0.32413 0.34163 0.34665 Eigenvalues --- 0.34908 0.35412 0.35519 0.35789 0.35857 Eigenvalues --- 0.35881 0.35936 0.35963 0.36038 0.36198 Eigenvalues --- 0.36423 0.36526 0.36953 0.38329 0.39436 Eigenvalues --- 0.40439 0.41128 0.41614 0.42428 0.42971 Eigenvalues --- 0.43953 0.44687 0.45175 0.46028 0.46203 Eigenvalues --- 0.46772 0.47261 0.47473 0.47578 0.49537 Eigenvalues --- 0.49859 0.51422 0.52295 0.52643 0.53772 Eigenvalues --- 0.53856 0.54332 0.54601 0.55731 0.56965 Eigenvalues --- 0.60927 0.67731 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.89420754D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.18056084D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00004 -0.00004 0.08186 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04717 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.084682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329646 7.763650 2 9 0 -0.202200 7.355347 1.467773 3 9 0 3.056408 10.102786 4.835385 4 8 0 2.796162 5.892594 5.092505 5 1 0 1.848820 5.714510 5.058416 6 7 0 4.823086 6.250513 1.485235 7 7 0 4.793582 8.246672 2.542666 8 7 0 4.713247 7.233150 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200846 15.905141 11 6 0 4.861750 7.604484 1.395131 12 6 0 4.718899 6.055219 2.782124 13 6 0 4.478856 7.502948 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292216 7.347450 3.270811 17 6 0 0.558518 8.047946 2.330412 18 6 0 0.530556 9.442673 2.312195 19 6 0 1.358788 10.109761 3.179679 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764504 5.490336 9.380837 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071143 6.442371 12.153571 27 6 0 0.701856 6.923079 13.395559 28 6 0 0.522759 8.296410 13.582287 29 6 0 0.718275 9.178828 12.516165 30 6 0 1.087149 8.688147 11.278274 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948566 8.130797 0.459507 33 1 0 4.647518 5.110860 3.293014 34 1 0 1.282540 6.268984 3.235242 35 1 0 -0.184770 9.941773 1.667763 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583618 4.618165 9.986173 38 1 0 1.213151 5.378379 12.028449 39 1 0 0.553245 6.244525 14.222609 40 1 0 0.579363 10.239677 12.664864 41 1 0 1.240838 9.359631 10.446722 42 1 0 4.764458 8.531462 5.012098 43 1 0 5.076210 6.831569 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191295 4.212066 10 N 9.328707 14.554882 11.565236 11.689670 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389976 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329051 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069510 6.342644 6.259059 26 C 4.674702 10.800056 8.419962 7.289485 7.174663 27 C 6.049221 11.969805 9.430325 8.624889 8.502007 28 C 6.750806 12.172618 9.283893 9.111701 9.004501 29 C 6.299868 11.235628 8.081767 8.380196 8.300461 30 C 4.993850 9.984223 6.884040 6.999970 6.936086 31 C 8.173382 13.478327 10.525546 10.534348 10.419830 32 H 8.281715 5.305498 5.159197 5.577371 6.049531 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123840 7.666863 5.200232 5.055205 38 H 4.384649 10.836950 8.801010 7.132857 7.007026 39 H 6.735512 12.825384 10.453324 9.408152 9.270484 40 H 7.131294 11.589005 8.213113 9.008438 8.941292 41 H 4.941494 9.312413 5.944382 6.565593 6.533789 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003988 16 C 4.105922 3.687595 3.426778 5.547984 12.852853 17 C 4.704427 4.245033 4.375070 6.593154 13.642998 18 C 5.412907 4.433613 4.861375 6.833117 13.613071 19 C 5.455850 3.959128 4.426220 6.114043 12.849004 20 C 4.903103 3.283759 3.448182 5.019283 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814238 10.111897 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088805 3.569097 5.754418 13.085428 35 H 6.223933 5.331305 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718653 3.332259 7.688040 38 H 11.178175 10.536919 9.464335 4.064024 5.616910 39 H 13.433997 12.586108 11.606032 5.807214 3.477361 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736977 8.110037 2.453989 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465742 10.063798 8.150912 7.278058 8.207484 27 C 12.719249 11.381336 9.383347 8.532276 9.396847 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971815 10.977864 8.723317 7.906392 8.531142 30 C 10.634776 9.607626 7.385537 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460159 9.911755 8.189048 7.324072 8.347383 39 H 13.599886 12.176749 10.261528 9.419156 10.328391 40 H 12.340582 11.502782 9.173371 8.396883 8.898941 41 H 9.905698 9.042240 6.747571 5.921355 6.465540 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246235 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596332 8.192026 7.743258 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381134 7.380230 26 C 8.931488 9.966701 10.302754 9.698620 8.690239 27 C 10.150820 11.123100 11.367438 10.721506 9.768425 28 C 10.383600 11.254675 11.328237 10.592518 9.718875 29 C 9.442454 10.249585 10.209107 9.404620 8.571380 30 C 8.121514 8.986298 9.014970 8.226908 7.325936 31 C 11.740394 12.563290 12.574892 11.821205 10.999285 32 H 4.678243 4.772805 4.967120 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976620 10.080032 10.554146 10.035333 8.985722 39 H 11.031972 12.028163 12.332341 11.727543 10.763999 40 H 9.855018 10.564328 10.383418 9.518042 8.774143 41 H 7.452867 8.249883 8.165901 7.306608 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577224 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116275 8.855915 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668744 13.850002 12.820169 11.500735 33 H 9.647428 10.996081 11.533886 10.819143 9.446565 34 H 8.922519 10.197895 10.571143 9.742747 8.401243 35 H 11.125435 12.142480 12.048391 10.912626 9.775034 36 H 6.239738 7.306052 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565323 8.549953 7.267194 43 H 7.827259 9.079456 9.443454 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960928 3.559167 0.000000 35 H 13.250283 5.575900 7.023544 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505788 5.822961 37 H 6.583059 10.696673 7.377575 6.956358 10.033142 38 H 4.568980 12.464732 9.390115 8.838465 11.407128 39 H 2.663520 14.570513 11.726224 11.011571 13.108718 40 H 2.667009 13.134232 11.431808 10.255663 11.027642 41 H 4.587230 10.723887 8.990721 7.845972 8.912989 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307559 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472478 10.382577 8.888073 43 H 3.386476 6.145432 7.774606 9.896390 9.167199 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429298966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076805966 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2920 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2817 1354. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000097 -0.000000183 2 9 -0.000000892 0.000001109 0.000000375 3 9 0.000000494 -0.000000128 0.000000039 4 8 -0.000000835 -0.000000085 -0.000000196 5 1 -0.000000855 0.000000218 -0.000000068 6 7 -0.000001292 -0.000000507 -0.000000472 7 7 -0.000000452 -0.000000552 -0.000000373 8 7 -0.000000676 -0.000000588 -0.000000381 9 7 0.000000311 -0.000000053 0.000000041 10 7 0.000001885 0.000000174 0.000000458 11 6 -0.000000821 -0.000000507 -0.000000411 12 6 -0.000001080 -0.000000557 -0.000000523 13 6 -0.000000358 -0.000000611 -0.000000376 14 6 -0.000000310 -0.000000185 -0.000000124 15 6 -0.000000306 0.000000224 0.000000021 16 6 -0.000000657 0.000000504 0.000000108 17 6 -0.000000562 0.000000756 0.000000257 18 6 -0.000000115 0.000000788 0.000000371 19 6 0.000000230 0.000000500 0.000000280 20 6 0.000000124 0.000000164 0.000000100 21 6 0.000000008 -0.000000136 -0.000000063 22 6 -0.000000034 -0.000000046 -0.000000031 23 6 -0.000000284 -0.000000012 -0.000000040 24 6 0.000000192 -0.000000016 0.000000004 25 6 0.000000561 0.000000016 0.000000130 26 6 0.000000444 0.000000026 0.000000101 27 6 0.000000803 0.000000049 0.000000181 28 6 0.000001245 0.000000103 0.000000300 29 6 0.000001353 0.000000102 0.000000302 30 6 0.000001011 0.000000073 0.000000239 31 6 0.000001605 0.000000146 0.000000393 32 1 -0.000000822 -0.000000476 -0.000000391 33 1 -0.000001340 -0.000000557 -0.000000533 34 1 -0.000000977 0.000000515 0.000000054 35 1 -0.000000063 0.000001069 0.000000506 36 1 0.000000373 -0.000000137 -0.000000000 37 1 -0.000000468 -0.000000011 -0.000000094 38 1 0.000000097 -0.000000017 0.000000011 39 1 0.000000704 0.000000057 0.000000165 40 1 0.000001713 0.000000140 0.000000409 41 1 0.000001092 0.000000066 0.000000250 42 1 0.000000009 -0.000000699 -0.000000339 43 1 -0.000000466 -0.000000822 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000013 Search for a local minimum. Step number 44 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 4.32D-11 DEPred=-3.08D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00090 0.00373 0.00551 0.00675 0.01113 Eigenvalues --- 0.01190 0.01475 0.01527 0.01613 0.01824 Eigenvalues --- 0.01841 0.01873 0.01950 0.02079 0.02119 Eigenvalues --- 0.02122 0.02140 0.02182 0.02189 0.02214 Eigenvalues --- 0.02225 0.02230 0.02253 0.02259 0.02268 Eigenvalues --- 0.02303 0.02353 0.02425 0.02508 0.02534 Eigenvalues --- 0.02617 0.03438 0.04260 0.05333 0.05442 Eigenvalues --- 0.05615 0.06184 0.06363 0.07187 0.07398 Eigenvalues --- 0.08106 0.08164 0.09305 0.12763 0.13159 Eigenvalues --- 0.15515 0.15720 0.15840 0.15895 0.15975 Eigenvalues --- 0.16001 0.16002 0.16012 0.16030 0.16115 Eigenvalues --- 0.16209 0.16461 0.19517 0.21479 0.22058 Eigenvalues --- 0.22842 0.23061 0.23293 0.23563 0.23730 Eigenvalues --- 0.23911 0.24329 0.24779 0.24908 0.24928 Eigenvalues --- 0.25058 0.25464 0.25858 0.26117 0.26363 Eigenvalues --- 0.27583 0.30743 0.32451 0.34168 0.34668 Eigenvalues --- 0.34909 0.35413 0.35520 0.35788 0.35855 Eigenvalues --- 0.35881 0.35937 0.35962 0.36038 0.36199 Eigenvalues --- 0.36426 0.36526 0.36967 0.38330 0.39467 Eigenvalues --- 0.40417 0.41128 0.41615 0.42426 0.42971 Eigenvalues --- 0.43943 0.44679 0.45173 0.46046 0.46211 Eigenvalues --- 0.46778 0.47261 0.47469 0.47582 0.49530 Eigenvalues --- 0.49869 0.51421 0.52296 0.52650 0.53758 Eigenvalues --- 0.53846 0.54332 0.54591 0.55731 0.56970 Eigenvalues --- 0.60923 0.67751 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.32370698D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97097902D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.577005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202200 7.355373 1.467772 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714516 5.058413 6 7 0 4.823079 6.250502 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233137 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905143 11 6 0 4.861753 7.604472 1.395132 12 6 0 4.718889 6.055207 2.782123 13 6 0 4.478856 7.502936 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087089 8.056262 4.170713 16 6 0 1.292215 7.347462 3.270810 17 6 0 0.558523 8.047965 2.330411 18 6 0 0.530572 9.442692 2.312195 19 6 0 1.358809 10.109773 3.179681 20 6 0 2.142555 9.441792 4.068039 21 6 0 2.642663 7.810296 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071198 6.442376 12.153585 27 6 0 0.701911 6.923082 13.395573 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718218 9.178822 12.516152 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948574 8.130786 0.459509 33 1 0 4.647500 5.110848 3.293011 34 1 0 1.282531 6.268996 3.235241 35 1 0 -0.184750 9.941798 1.667763 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986169 38 1 0 1.213254 5.378389 12.028473 39 1 0 0.553345 6.244532 14.222634 40 1 0 0.579264 10.239667 12.664841 41 1 0 1.240740 9.359623 10.446698 42 1 0 4.764465 8.531447 5.012100 43 1 0 5.076205 6.831552 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153182 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212065 10 N 9.328705 14.554881 11.565241 11.689669 11.570504 11 C 7.256603 5.070596 4.619104 4.568128 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329052 24 C 2.555284 8.505835 6.071005 4.887392 4.827539 25 C 3.984971 9.724764 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174672 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750804 12.172617 9.283896 9.111701 9.004499 29 C 6.299867 11.235606 8.081774 8.380195 8.300453 30 C 4.993849 9.984200 6.884046 6.999969 6.936077 31 C 8.173381 13.478326 10.525550 10.534347 10.419829 32 H 8.281714 5.305500 5.159197 5.577371 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123840 7.666864 5.200233 5.055205 38 H 4.384648 10.836991 8.801003 7.132856 7.007042 39 H 6.735512 12.825417 10.453321 9.408152 9.270495 40 H 7.131293 11.588969 8.213124 9.008437 8.941279 41 H 4.941493 9.312369 5.944393 6.565592 6.533771 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440041 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547984 12.852853 17 C 4.704427 4.245034 4.375070 6.593154 13.642998 18 C 5.412906 4.433613 4.861374 6.833118 13.613074 19 C 5.455849 3.959128 4.426220 6.114045 12.849008 20 C 4.903102 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374380 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814249 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106391 34 H 3.949474 4.088807 3.569098 5.754418 13.085426 35 H 6.223932 5.331305 5.868821 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178161 10.536900 9.464313 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477360 40 H 12.605832 11.144102 10.552584 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485970 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078638 4.667740 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634784 9.607635 7.385551 6.537023 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774477 38 H 11.460145 9.911737 8.189022 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340596 11.502796 9.173393 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631948 24 C 6.511743 7.600302 7.965223 7.351660 6.274730 25 C 7.810265 8.809571 9.052885 8.381137 7.380231 26 C 8.931502 9.966719 10.302772 9.698633 8.690245 27 C 10.150832 11.123117 11.367456 10.721519 9.768431 28 C 10.383600 11.254676 11.328240 10.592522 9.718878 29 C 9.442442 10.249569 10.209093 9.404612 8.571378 30 C 8.121500 8.986280 9.014954 8.226899 7.325933 31 C 11.740394 12.563291 12.574895 11.821208 10.999288 32 H 4.678244 4.772807 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254654 8.451327 9.125501 8.748517 7.655329 38 H 8.976644 10.080065 10.554177 10.035353 8.985731 39 H 11.031992 12.028191 12.332368 11.727561 10.764008 40 H 9.854997 10.564300 10.383391 9.518027 8.774138 41 H 7.452839 8.249848 8.165867 7.306587 6.442618 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414461 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772071 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577475 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820177 11.500742 33 H 9.647418 10.996073 11.533885 10.819150 9.446573 34 H 8.922532 10.197906 10.571142 9.742734 8.401228 35 H 11.125458 12.142501 12.048394 10.912609 9.775014 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306939 9.453771 9.565325 8.549971 7.267213 43 H 7.827238 9.079439 9.443455 8.635720 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955301 4.960929 3.559166 0.000000 35 H 13.250286 5.575899 7.023543 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956358 10.033144 38 H 4.568981 12.464719 9.390096 8.838490 11.407166 39 H 2.663520 14.570505 11.726210 11.011591 13.108751 40 H 2.667009 13.134245 11.431821 10.255641 11.027610 41 H 4.587230 10.723900 8.990736 7.845944 8.912949 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679642 7.083294 8.472447 10.382555 8.888102 43 H 3.386476 6.145432 7.774568 9.896363 9.167229 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428938193 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076445195 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2299 1560. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000000070 -0.000000123 2 9 -0.000000912 0.000001069 0.000000333 3 9 0.000000491 -0.000000151 0.000000035 4 8 -0.000000812 -0.000000086 -0.000000195 5 1 -0.000000879 0.000000207 -0.000000074 6 7 -0.000001236 -0.000000501 -0.000000502 7 7 -0.000000475 -0.000000559 -0.000000367 8 7 -0.000000620 -0.000000585 -0.000000437 9 7 0.000000333 -0.000000042 0.000000010 10 7 0.000001896 0.000000176 0.000000454 11 6 -0.000000849 -0.000000498 -0.000000410 12 6 -0.000001142 -0.000000555 -0.000000468 13 6 -0.000000365 -0.000000596 -0.000000352 14 6 -0.000000354 -0.000000120 -0.000000178 15 6 -0.000000260 0.000000121 0.000000074 16 6 -0.000000616 0.000000512 0.000000125 17 6 -0.000000554 0.000000829 0.000000291 18 6 -0.000000124 0.000000799 0.000000370 19 6 0.000000182 0.000000512 0.000000236 20 6 0.000000148 0.000000171 0.000000127 21 6 0.000000001 -0.000000113 -0.000000081 22 6 -0.000000081 -0.000000080 -0.000000005 23 6 -0.000000277 -0.000000031 -0.000000089 24 6 0.000000210 -0.000000024 0.000000043 25 6 0.000000544 0.000000026 0.000000118 26 6 0.000000443 0.000000008 0.000000084 27 6 0.000000770 0.000000044 0.000000183 28 6 0.000001252 0.000000100 0.000000290 29 6 0.000001378 0.000000125 0.000000325 30 6 0.000001029 0.000000065 0.000000224 31 6 0.000001590 0.000000146 0.000000403 32 1 -0.000000818 -0.000000478 -0.000000394 33 1 -0.000001332 -0.000000557 -0.000000535 34 1 -0.000000985 0.000000503 0.000000052 35 1 -0.000000055 0.000001060 0.000000520 36 1 0.000000365 -0.000000139 0.000000009 37 1 -0.000000459 -0.000000005 -0.000000104 38 1 0.000000073 -0.000000015 0.000000010 39 1 0.000000692 0.000000049 0.000000163 40 1 0.000001726 0.000000145 0.000000409 41 1 0.000001111 0.000000073 0.000000259 42 1 0.000000008 -0.000000706 -0.000000340 43 1 -0.000000462 -0.000000830 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 Search for a local minimum. Step number 45 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= -9.09D-12 DEPred=-5.58D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00396 0.00547 0.00679 0.01119 Eigenvalues --- 0.01193 0.01477 0.01526 0.01613 0.01817 Eigenvalues --- 0.01841 0.01874 0.01951 0.02079 0.02117 Eigenvalues --- 0.02122 0.02129 0.02182 0.02188 0.02213 Eigenvalues --- 0.02225 0.02230 0.02254 0.02259 0.02266 Eigenvalues --- 0.02303 0.02354 0.02426 0.02508 0.02534 Eigenvalues --- 0.02615 0.03438 0.04256 0.05341 0.05443 Eigenvalues --- 0.05617 0.06197 0.06370 0.07199 0.07405 Eigenvalues --- 0.08108 0.08173 0.09308 0.12762 0.13159 Eigenvalues --- 0.15518 0.15725 0.15846 0.15893 0.15977 Eigenvalues --- 0.16001 0.16002 0.16011 0.16031 0.16116 Eigenvalues --- 0.16214 0.16458 0.19536 0.21532 0.22058 Eigenvalues --- 0.22850 0.23067 0.23291 0.23560 0.23730 Eigenvalues --- 0.23913 0.24333 0.24783 0.24910 0.24928 Eigenvalues --- 0.25060 0.25477 0.25859 0.26125 0.26380 Eigenvalues --- 0.27586 0.30796 0.32463 0.34170 0.34670 Eigenvalues --- 0.34908 0.35415 0.35520 0.35789 0.35855 Eigenvalues --- 0.35881 0.35938 0.35963 0.36039 0.36201 Eigenvalues --- 0.36428 0.36529 0.36995 0.38353 0.39433 Eigenvalues --- 0.40446 0.41128 0.41630 0.42429 0.42971 Eigenvalues --- 0.43943 0.44673 0.45177 0.46070 0.46226 Eigenvalues --- 0.46772 0.47261 0.47476 0.47582 0.49510 Eigenvalues --- 0.49885 0.51426 0.52291 0.52657 0.53773 Eigenvalues --- 0.53843 0.54328 0.54583 0.55739 0.56970 Eigenvalues --- 0.60925 0.67733 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.55929324D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.86196348D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00008 -0.00008 -3.05953 D80 0.08191 -0.00000 0.00000 -0.00007 -0.00007 0.08183 D81 0.09466 -0.00000 0.00000 -0.00008 -0.00008 0.09458 D82 -3.04716 -0.00000 0.00000 -0.00008 -0.00008 -3.04724 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.046293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230144 5.329647 7.763651 2 9 0 -0.202197 7.355336 1.467769 3 9 0 3.056396 10.102788 4.835384 4 8 0 2.796166 5.892595 5.092506 5 1 0 1.848823 5.714508 5.058417 6 7 0 4.823091 6.250518 1.485237 7 7 0 4.793578 8.246677 2.542666 8 7 0 4.713247 7.233156 3.432940 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168755 9.200847 15.905142 11 6 0 4.861749 7.604488 1.395132 12 6 0 4.718904 6.055224 2.782126 13 6 0 4.478855 7.502954 4.825541 14 6 0 2.993710 7.285388 5.184842 15 6 0 2.087081 8.056254 4.170712 16 6 0 1.292217 7.347444 3.270808 17 6 0 0.558517 8.047938 2.330409 18 6 0 0.530550 9.442664 2.312191 19 6 0 1.358778 10.109756 3.179677 20 6 0 2.142532 9.441784 4.068035 21 6 0 2.642658 7.810299 6.510543 22 6 0 2.259807 7.094263 7.630109 23 6 0 1.764510 5.490335 9.380838 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071119 6.442369 12.153566 27 6 0 0.701832 6.923076 13.395553 28 6 0 0.522760 8.296411 13.582288 29 6 0 0.718301 9.178831 12.516172 30 6 0 1.087174 8.688149 11.278281 31 6 0 0.141122 8.796496 14.864435 32 1 0 4.948564 8.130801 0.459507 33 1 0 4.647525 5.110865 3.293016 34 1 0 1.282545 6.268978 3.235241 35 1 0 -0.184778 9.941761 1.667758 36 1 0 2.662060 8.883324 6.635867 37 1 0 1.583629 4.618165 9.986175 38 1 0 1.213106 5.378374 12.028438 39 1 0 0.553202 6.244521 14.222599 40 1 0 0.579409 10.239681 12.664876 41 1 0 1.240883 9.359635 10.446734 42 1 0 4.764453 8.531469 5.012098 43 1 0 5.076210 6.831578 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145332 5.402285 4.153183 4.679870 7 N 6.506839 5.187260 3.423377 4.004129 4.627360 8 N 5.342678 5.295131 3.598166 2.868182 3.626760 9 N 2.595683 7.614727 4.747001 4.191295 4.212066 10 N 9.328707 14.554888 11.565234 11.689670 11.570507 11 C 7.256603 5.070592 4.619106 4.568128 5.105820 12 C 5.615690 5.256905 4.833485 3.010187 3.678987 13 C 4.290974 5.762696 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456405 2.515663 16 C 5.013666 2.341855 3.626588 2.774352 2.484318 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046400 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807733 2.869293 2.389975 2.670428 22 C 1.769910 6.641088 4.182853 2.858516 2.947242 23 C 1.690541 8.364378 6.603396 4.428986 4.329052 24 C 2.555285 8.505837 6.071004 4.887392 4.827540 25 C 3.984971 9.724767 7.069508 6.342644 6.259060 26 C 4.674702 10.800050 8.419963 7.289485 7.174660 27 C 6.049221 11.969801 9.430325 8.624889 8.502004 28 C 6.750806 12.172623 9.283891 9.111701 9.004502 29 C 6.299868 11.235642 8.081763 8.380196 8.300466 30 C 4.993850 9.984238 6.884036 6.999970 6.936091 31 C 8.173382 13.478333 10.525544 10.534348 10.419831 32 H 8.281714 5.305495 5.159199 5.577371 6.049531 33 H 5.087059 5.647033 5.461674 2.697554 3.363593 34 H 4.720889 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368147 3.631956 37 H 2.421529 9.123843 7.666863 5.200232 5.055205 38 H 4.384649 10.836936 8.801013 7.132857 7.007020 39 H 6.735513 12.825373 10.453325 9.408152 9.270479 40 H 7.131295 11.589027 8.213108 9.008438 8.941299 41 H 4.941495 9.312438 5.944376 6.565594 6.533797 42 H 4.923965 6.213949 2.327602 3.293065 4.054418 43 H 3.969370 6.626719 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542092 14.286041 13.537414 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810953 14.352620 13 C 3.583954 2.421506 1.437730 4.704419 12.134277 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616941 12.003989 16 C 4.105920 3.687593 3.426776 5.547987 12.852857 17 C 4.704426 4.245032 4.375069 6.593156 13.643002 18 C 5.412907 4.433612 4.861375 6.833119 13.613075 19 C 5.455850 3.959128 4.426221 6.114045 12.849006 20 C 4.903104 3.283760 3.448183 5.019284 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750610 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432668 5.374358 26 C 11.310497 10.463347 9.483657 3.708947 4.818798 27 C 12.621123 11.673880 10.744359 4.846359 3.499171 28 C 13.000660 11.837044 11.031770 5.046299 2.586861 29 C 12.128720 10.814233 10.111892 4.202456 3.503208 30 C 10.761172 9.499647 8.764404 2.821168 4.821625 31 C 14.401589 13.182323 12.410779 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949470 4.088803 3.569095 5.754421 13.085432 35 H 6.223932 5.331304 5.868821 7.741075 14.256658 36 H 6.175008 4.658647 4.145982 2.549177 9.697102 37 H 9.242545 8.881200 7.718651 3.332259 7.688042 38 H 11.178180 10.536927 9.464343 4.064026 5.616909 39 H 13.434000 12.586113 11.606037 5.807215 3.477361 40 H 12.605815 11.144076 10.552557 4.838312 3.483999 41 H 10.139391 8.736968 8.110026 2.453987 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976770 43 H 4.005090 3.236683 2.078638 4.667739 11.943418 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040519 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678860 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280882 4.386246 3.830241 2.393626 20 C 4.232519 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560171 3.594814 23 C 8.822360 7.251934 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465745 10.063801 8.150917 7.278060 8.207482 27 C 12.719251 11.381338 9.383351 8.532277 9.396845 28 C 12.955013 11.801442 9.641622 8.811632 9.543718 29 C 11.971811 10.977859 8.723310 7.906391 8.531146 30 C 10.634772 9.607622 7.385529 6.537019 7.205320 31 C 14.322267 13.208059 11.012201 10.203687 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240317 3.472688 3.777320 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987077 6.583045 5.670556 6.774477 38 H 11.460165 9.911762 8.189059 7.324074 8.347379 39 H 13.599890 12.176753 10.261535 9.419158 10.328388 40 H 12.340576 11.502775 9.173359 8.396881 8.898947 41 H 9.905691 9.042232 6.747558 5.921352 6.465548 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472564 5.647186 6.065110 5.450816 4.267667 23 C 6.403466 7.596334 8.192028 7.743259 6.631947 24 C 6.511744 7.600304 7.965223 7.351659 6.274730 25 C 7.810267 8.809572 9.052885 8.381135 7.380230 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150817 11.123096 11.367434 10.721503 9.768423 28 C 10.383603 11.254679 11.328241 10.592520 9.718876 29 C 9.442463 10.249596 10.209118 9.404626 8.571382 30 C 8.121524 8.986310 9.014981 8.226915 7.325939 31 C 11.740398 12.563294 12.574895 11.821206 10.999285 32 H 4.678241 4.772803 4.967119 4.919568 4.755415 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451329 9.125502 8.748517 7.655329 38 H 8.976612 10.080021 10.554136 10.035326 8.985719 39 H 11.031967 12.028155 12.332333 11.727537 10.763996 40 H 9.855031 10.564345 10.383434 9.518051 8.774147 41 H 7.452882 8.249903 8.165920 7.306620 6.442632 42 H 4.060840 5.011502 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208144 5.974691 4.393173 3.767573 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453186 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779562 2.472148 1.397651 31 C 8.775977 7.727994 6.605749 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866935 4.577227 6.213448 6.550998 7.915316 35 H 5.999174 7.045131 9.116277 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197181 4.835820 2.706726 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930708 6.169787 5.894544 4.613053 3.395227 41 H 4.456345 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919049 7.109613 43 H 2.833096 3.577474 5.319549 5.504429 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850001 12.820166 11.500732 33 H 9.647431 10.996084 11.533885 10.819138 9.446561 34 H 8.922516 10.197893 10.571147 9.742757 8.401253 35 H 11.125430 12.142475 12.048395 10.912640 9.775047 36 H 6.239740 7.306053 7.292039 6.200283 4.906155 37 H 2.878884 4.208805 5.252330 5.286715 4.298928 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306962 9.453789 9.565321 8.549944 7.267184 43 H 7.827266 9.079461 9.443452 8.635692 7.310706 31 32 33 34 35 31 C 0.000000 32 H 15.200545 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955306 4.960925 3.559165 0.000000 35 H 13.250287 5.575898 7.023544 4.254336 0.000000 36 H 8.606508 6.628862 5.417395 4.505788 5.822962 37 H 6.583061 10.696672 7.377573 6.956361 10.033145 38 H 4.568980 12.464737 9.390122 8.838457 11.407115 39 H 2.663520 14.570516 11.726228 11.011565 13.108708 40 H 2.667009 13.134227 11.431801 10.255677 11.027662 41 H 4.587230 10.723881 8.990713 7.845988 8.913013 42 H 10.886412 4.573895 3.830071 4.516610 6.137460 43 H 10.818438 5.148610 2.784521 4.423659 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592720 2.210440 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521202 6.307563 4.943575 4.288181 0.000000 41 H 4.095036 4.776100 4.284040 4.943075 2.476325 42 H 2.679643 7.083292 8.472491 10.382585 8.888058 43 H 3.386476 6.145429 7.774622 9.896400 9.167183 41 42 43 41 H 0.000000 42 H 6.529676 0.000000 43 H 6.794821 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429001372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076508367 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000066 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 932 565. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000123 -0.000000232 2 9 -0.000000882 0.000001127 0.000000397 3 9 0.000000462 -0.000000151 0.000000011 4 8 -0.000000882 -0.000000114 -0.000000185 5 1 -0.000000804 0.000000232 -0.000000069 6 7 -0.000001340 -0.000000516 -0.000000442 7 7 -0.000000448 -0.000000538 -0.000000379 8 7 -0.000000706 -0.000000588 -0.000000343 9 7 0.000000304 -0.000000079 0.000000053 10 7 0.000001877 0.000000178 0.000000473 11 6 -0.000000789 -0.000000513 -0.000000421 12 6 -0.000001036 -0.000000571 -0.000000574 13 6 -0.000000360 -0.000000613 -0.000000394 14 6 -0.000000246 -0.000000228 -0.000000081 15 6 -0.000000332 0.000000342 0.000000011 16 6 -0.000000684 0.000000480 0.000000110 17 6 -0.000000597 0.000000652 0.000000202 18 6 -0.000000107 0.000000838 0.000000366 19 6 0.000000306 0.000000473 0.000000359 20 6 0.000000121 0.000000207 0.000000087 21 6 -0.000000006 -0.000000136 -0.000000043 22 6 -0.000000029 -0.000000002 -0.000000052 23 6 -0.000000289 0.000000012 0.000000015 24 6 0.000000172 -0.000000010 -0.000000023 25 6 0.000000571 0.000000007 0.000000133 26 6 0.000000445 0.000000031 0.000000101 27 6 0.000000818 0.000000024 0.000000182 28 6 0.000001238 0.000000120 0.000000307 29 6 0.000001345 0.000000101 0.000000267 30 6 0.000001004 0.000000079 0.000000254 31 6 0.000001615 0.000000140 0.000000383 32 1 -0.000000824 -0.000000473 -0.000000383 33 1 -0.000001340 -0.000000546 -0.000000534 34 1 -0.000000973 0.000000518 0.000000047 35 1 -0.000000080 0.000001075 0.000000492 36 1 0.000000389 -0.000000145 -0.000000012 37 1 -0.000000467 -0.000000009 -0.000000093 38 1 0.000000107 -0.000000012 0.000000015 39 1 0.000000709 0.000000062 0.000000165 40 1 0.000001708 0.000000132 0.000000410 41 1 0.000001083 0.000000058 0.000000253 42 1 0.000000007 -0.000000708 -0.000000339 43 1 -0.000000474 -0.000000810 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000029 Search for a local minimum. Step number 46 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -7.28D-12 DEPred=-1.05D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00115 0.00337 0.00554 0.00662 0.01103 Eigenvalues --- 0.01190 0.01466 0.01533 0.01612 0.01831 Eigenvalues --- 0.01841 0.01873 0.01951 0.02080 0.02119 Eigenvalues --- 0.02122 0.02136 0.02182 0.02189 0.02214 Eigenvalues --- 0.02225 0.02231 0.02254 0.02259 0.02271 Eigenvalues --- 0.02303 0.02354 0.02427 0.02508 0.02533 Eigenvalues --- 0.02615 0.03448 0.04254 0.05334 0.05446 Eigenvalues --- 0.05609 0.06144 0.06360 0.07150 0.07368 Eigenvalues --- 0.08105 0.08165 0.09305 0.12762 0.13153 Eigenvalues --- 0.15422 0.15717 0.15833 0.15890 0.15975 Eigenvalues --- 0.16001 0.16002 0.16011 0.16032 0.16113 Eigenvalues --- 0.16211 0.16421 0.19444 0.21449 0.22057 Eigenvalues --- 0.22853 0.23069 0.23298 0.23565 0.23731 Eigenvalues --- 0.23914 0.24338 0.24784 0.24913 0.24925 Eigenvalues --- 0.25058 0.25481 0.25862 0.26136 0.26463 Eigenvalues --- 0.27578 0.30801 0.32523 0.34157 0.34670 Eigenvalues --- 0.34910 0.35413 0.35521 0.35792 0.35858 Eigenvalues --- 0.35881 0.35934 0.35961 0.36039 0.36198 Eigenvalues --- 0.36428 0.36521 0.36985 0.38413 0.39443 Eigenvalues --- 0.40424 0.41145 0.41627 0.42428 0.42972 Eigenvalues --- 0.43937 0.44650 0.45176 0.46102 0.46250 Eigenvalues --- 0.46761 0.47263 0.47462 0.47597 0.49457 Eigenvalues --- 0.49926 0.51418 0.52293 0.52660 0.53734 Eigenvalues --- 0.53868 0.54339 0.54562 0.55765 0.56974 Eigenvalues --- 0.60923 0.67754 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.84081910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14840403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00589 D79 -3.05953 0.00000 0.00000 0.00008 0.00008 -3.05945 D80 0.08183 0.00000 0.00000 0.00008 0.00008 0.08191 D81 0.09458 0.00000 0.00000 0.00008 0.00008 0.09467 D82 -3.04724 0.00000 0.00000 0.00008 0.00008 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.657542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230119 5.329647 7.763647 2 9 0 -0.202191 7.355374 1.467759 3 9 0 3.056420 10.102786 4.835389 4 8 0 2.796143 5.892595 5.092503 5 1 0 1.848799 5.714519 5.058411 6 7 0 4.823080 6.250500 1.485239 7 7 0 4.793590 8.246658 2.542671 8 7 0 4.713245 7.233137 3.432944 9 7 0 1.924705 7.702227 8.771195 10 7 0 -0.168752 9.200840 15.905147 11 6 0 4.861755 7.604470 1.395136 12 6 0 4.718889 6.055206 2.782128 13 6 0 4.478851 7.502936 4.825544 14 6 0 2.993703 7.285385 5.184841 15 6 0 2.087086 8.056264 4.170710 16 6 0 1.292217 7.347464 3.270803 17 6 0 0.558528 8.047966 2.330401 18 6 0 0.530577 9.442693 2.312185 19 6 0 1.358810 10.109774 3.179674 20 6 0 2.142553 9.441793 4.068036 21 6 0 2.642656 7.810298 6.510543 22 6 0 2.259798 7.094263 7.630108 23 6 0 1.764490 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751698 25 6 0 1.266120 7.316117 11.080970 26 6 0 1.071204 6.442376 12.153587 27 6 0 0.701918 6.923081 13.395576 28 6 0 0.522762 8.296407 13.582291 29 6 0 0.718218 9.178821 12.516155 30 6 0 1.087091 8.688142 11.278262 31 6 0 0.141125 8.796490 14.864439 32 1 0 4.948578 8.130784 0.459513 33 1 0 4.647498 5.110847 3.293016 34 1 0 1.282534 6.268998 3.235234 35 1 0 -0.184741 9.941799 1.667748 36 1 0 2.662067 8.883322 6.635870 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213263 5.378389 12.028475 39 1 0 0.553356 6.244531 14.222638 40 1 0 0.579261 10.239665 12.664843 41 1 0 1.240735 9.359622 10.446699 42 1 0 4.764460 8.531447 5.012104 43 1 0 5.076198 6.831552 5.439864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046836 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758954 4.448792 4.556860 0.964538 0.000000 6 N 6.854912 5.145328 5.402286 4.153181 4.679870 7 N 6.506837 5.187258 3.423379 4.004129 4.627361 8 N 5.342675 5.295130 3.598167 2.868182 3.626761 9 N 2.595683 7.614734 4.747002 4.191295 4.212067 10 N 9.328705 14.554897 11.565240 11.689669 11.570506 11 C 7.256601 5.070589 4.619108 4.568127 5.105820 12 C 5.615687 5.256903 4.833486 3.010186 3.678987 13 C 4.290971 5.762695 2.963550 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456405 2.515664 16 C 5.013670 2.341855 3.626589 2.774352 2.484318 17 C 6.301081 1.342583 4.091053 4.157132 3.814684 18 C 7.037331 2.367890 3.630726 5.046400 4.814431 19 C 6.679940 3.599180 2.371354 4.848654 4.804999 20 C 5.529463 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807735 2.869294 2.389975 2.670428 22 C 1.769911 6.641093 4.182854 2.858516 2.947242 23 C 1.690541 8.364387 6.603397 4.428986 4.329054 24 C 2.555284 8.505846 6.071005 4.887392 4.827542 25 C 3.984971 9.724778 7.069510 6.342644 6.259061 26 C 4.674701 10.800094 8.419959 7.289485 7.174674 27 C 6.049220 11.969842 9.430323 8.624889 8.502016 28 C 6.750804 12.172633 9.283896 9.111701 9.004502 29 C 6.299867 11.235620 8.081773 8.380195 8.300454 30 C 4.993849 9.984212 6.884046 6.999969 6.936078 31 C 8.173381 13.478342 10.525549 10.534347 10.419831 32 H 8.281712 5.305491 5.159200 5.577370 6.049531 33 H 5.087055 5.647030 5.461675 2.697553 3.363593 34 H 4.720892 2.551193 4.517201 2.425313 1.987984 35 H 8.016450 2.594204 4.534864 6.083639 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123851 7.666864 5.200233 5.055208 38 H 4.384648 10.837006 8.801003 7.132856 7.007045 39 H 6.735512 12.825434 10.453320 9.408152 9.270498 40 H 7.131293 11.588982 8.213124 9.008437 8.941280 41 H 4.941493 9.312380 5.944393 6.565592 6.533771 42 H 4.923962 6.213948 2.327602 3.293065 4.054418 43 H 3.969364 6.626719 3.891769 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040937 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704417 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616944 12.003994 16 C 4.105917 3.687592 3.426775 5.547991 12.852863 17 C 4.704422 4.245030 4.375068 6.593163 13.643012 18 C 5.412902 4.433610 4.861373 6.833127 13.613088 19 C 5.455847 3.959127 4.426220 6.114051 12.849018 20 C 4.903102 3.283760 3.448183 5.019288 12.063059 21 C 5.695691 4.534417 3.753941 2.374379 9.904353 22 C 6.711315 5.799149 4.863627 1.335660 8.877601 23 C 8.501368 7.970774 6.863666 2.299955 7.750607 24 C 8.871692 7.989647 7.031736 1.340901 6.842422 25 C 10.289098 9.285014 8.389390 2.432669 5.374358 26 C 11.310484 10.463331 9.483638 3.708945 4.818798 27 C 12.621111 11.673867 10.744343 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814248 10.111906 4.202459 3.503208 30 C 10.761180 9.499662 8.764420 2.821172 4.821625 31 C 14.401588 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949467 4.088802 3.569094 5.754424 13.085436 35 H 6.223927 5.331301 5.868818 7.741085 14.256675 36 H 6.175008 4.658648 4.145983 2.549177 9.697105 37 H 9.242543 8.881199 7.718649 3.332259 7.688036 38 H 11.178156 10.536897 9.464308 4.064019 5.616910 39 H 13.433983 12.586092 11.606012 5.807212 3.477361 40 H 12.605831 11.144102 10.552583 4.838317 3.483999 41 H 10.139408 8.736997 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976771 43 H 4.005090 3.236683 2.078637 4.667735 11.943415 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543402 0.000000 15 C 3.950533 3.585913 2.540771 1.563544 0.000000 16 C 4.040517 3.694700 3.549088 2.561728 1.394291 17 C 4.425965 4.635056 4.678860 3.828764 2.392340 18 C 4.793656 5.407205 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393625 20 C 4.232518 4.445227 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417432 22 C 6.775349 5.534408 3.599554 2.560170 3.594817 23 C 8.822358 7.251930 5.671771 4.726471 5.816653 24 C 8.984421 7.652577 5.718217 4.781010 5.730816 25 C 10.335720 9.076469 7.034692 6.144088 6.998107 26 C 11.465732 10.063784 8.150894 7.278055 8.207496 27 C 12.719241 11.381324 9.383331 8.532274 9.396859 28 C 12.955014 11.801440 9.641621 8.811633 9.543723 29 C 11.971822 10.977869 8.723328 7.906395 8.531142 30 C 10.634783 9.607632 7.385548 6.537023 7.205315 31 C 14.322268 13.208058 11.012200 10.203688 10.894519 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240315 3.472686 3.777319 2.786057 2.171806 35 H 5.568172 6.355551 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663014 37 H 9.667999 7.987075 6.583043 5.670557 6.774481 38 H 11.460141 9.911732 8.189016 7.324065 8.347399 39 H 13.599873 12.176731 10.261504 9.419153 10.328406 40 H 12.340596 11.502794 9.173391 8.396888 8.898937 41 H 9.905712 9.042255 6.747597 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540313 4.676928 4.975118 4.246238 2.979551 22 C 4.472568 5.647190 6.065116 5.450821 4.267669 23 C 6.403472 7.596343 8.192037 7.743266 6.631951 24 C 6.511750 7.600312 7.965233 7.351666 6.274734 25 C 7.810273 8.809582 9.052897 8.381145 7.380236 26 C 8.931511 9.966732 10.302785 9.698641 8.690250 27 C 10.150841 11.123130 11.367469 10.721528 9.768436 28 C 10.383609 11.254689 11.328253 10.592531 9.718883 29 C 9.442451 10.249580 10.209105 9.404621 8.571382 30 C 8.121508 8.986290 9.014965 8.226907 7.325937 31 C 11.740404 12.563304 12.574909 11.821218 10.999293 32 H 4.678238 4.772800 4.967115 4.919564 4.755414 33 H 4.032475 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944493 4.864129 4.852875 3.892037 2.678723 37 H 7.254662 8.451336 9.125511 8.748524 7.655333 38 H 8.976654 10.080077 10.554190 10.035361 8.985735 39 H 11.032002 12.028204 12.332382 11.727570 10.764013 40 H 9.855005 10.564311 10.383403 9.518035 8.774143 41 H 7.452847 8.249857 8.165877 7.306594 6.442622 42 H 4.060839 5.011501 5.103498 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727958 9.833634 9.944387 11.271181 33 H 4.653913 5.333424 6.746650 7.322649 8.772067 34 H 3.866935 4.577229 6.213454 6.551003 7.915321 35 H 5.999178 7.045137 9.116289 8.855930 9.879673 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897791 6.110155 5.919045 7.109610 43 H 2.833095 3.577470 5.319542 5.504422 6.824484 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647413 10.996068 11.533881 10.819147 9.446570 34 H 8.922542 10.197916 10.571151 9.742742 8.401236 35 H 11.125474 12.142519 12.048411 10.912625 9.775029 36 H 6.239734 7.306049 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306934 9.453766 9.565321 8.549968 7.267210 43 H 7.827229 9.079430 9.443448 8.635714 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953346 4.152037 0.000000 34 H 11.955310 4.960923 3.559163 0.000000 35 H 13.250304 5.575892 7.023541 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505789 5.822965 37 H 6.583055 10.696671 7.377570 6.956366 10.033156 38 H 4.568981 12.464716 9.390090 8.838500 11.407181 39 H 2.663520 14.570502 11.726204 11.011601 13.108769 40 H 2.667009 13.134245 11.431818 10.255649 11.027625 41 H 4.587230 10.723900 8.990735 7.845951 8.912962 42 H 10.886413 4.573895 3.830072 4.516609 6.137458 43 H 10.818435 5.148610 2.784522 4.423658 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307552 4.943575 4.288181 0.000000 41 H 4.095054 4.776090 4.284039 4.943076 2.476325 42 H 2.679643 7.083290 8.472441 10.382549 8.888100 43 H 3.386476 6.145425 7.774558 9.896354 9.167225 41 42 43 41 H 0.000000 42 H 6.529727 0.000000 43 H 6.794875 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427840367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075347343 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000070 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2043 1760. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1997 1898. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000540 -0.000000137 -0.000000152 2 9 -0.000000874 0.000001106 0.000000377 3 9 0.000000488 -0.000000202 0.000000033 4 8 -0.000000941 -0.000000203 -0.000000144 5 1 -0.000000742 0.000000224 -0.000000064 6 7 -0.000001235 -0.000000526 -0.000000449 7 7 -0.000000499 -0.000000558 -0.000000420 8 7 -0.000000649 -0.000000619 -0.000000380 9 7 0.000000353 -0.000000064 -0.000000094 10 7 0.000001874 0.000000193 0.000000501 11 6 -0.000000819 -0.000000432 -0.000000431 12 6 -0.000001153 -0.000000590 -0.000000539 13 6 -0.000000417 -0.000000630 -0.000000351 14 6 -0.000000168 -0.000000053 -0.000000183 15 6 -0.000000325 0.000000185 0.000000111 16 6 -0.000000618 0.000000542 0.000000122 17 6 -0.000000610 0.000000667 0.000000198 18 6 -0.000000103 0.000000875 0.000000406 19 6 0.000000261 0.000000520 0.000000277 20 6 0.000000105 0.000000189 0.000000101 21 6 -0.000000051 -0.000000106 -0.000000119 22 6 -0.000000134 0.000000037 0.000000029 23 6 -0.000000298 0.000000004 -0.000000075 24 6 0.000000220 -0.000000069 0.000000093 25 6 0.000000540 0.000000015 0.000000124 26 6 0.000000448 -0.000000011 0.000000098 27 6 0.000000757 0.000000095 0.000000223 28 6 0.000001230 0.000000131 0.000000341 29 6 0.000001367 0.000000105 0.000000353 30 6 0.000001009 0.000000107 0.000000266 31 6 0.000001659 0.000000071 0.000000226 32 1 -0.000000819 -0.000000480 -0.000000380 33 1 -0.000001334 -0.000000525 -0.000000525 34 1 -0.000000991 0.000000518 0.000000044 35 1 -0.000000076 0.000001051 0.000000519 36 1 0.000000390 -0.000000149 -0.000000008 37 1 -0.000000461 -0.000000009 -0.000000109 38 1 0.000000073 -0.000000006 0.000000018 39 1 0.000000703 0.000000059 0.000000131 40 1 0.000001731 0.000000114 0.000000394 41 1 0.000001107 0.000000068 0.000000262 42 1 0.000000008 -0.000000708 -0.000000338 43 1 -0.000000465 -0.000000799 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 47 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= 3.00D-11 DEPred=-1.66D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00352 0.00546 0.00669 0.01110 Eigenvalues --- 0.01192 0.01468 0.01532 0.01613 0.01824 Eigenvalues --- 0.01841 0.01875 0.01960 0.02081 0.02118 Eigenvalues --- 0.02123 0.02131 0.02182 0.02189 0.02214 Eigenvalues --- 0.02225 0.02230 0.02254 0.02259 0.02270 Eigenvalues --- 0.02303 0.02355 0.02429 0.02507 0.02533 Eigenvalues --- 0.02612 0.03483 0.04264 0.05347 0.05448 Eigenvalues --- 0.05612 0.06177 0.06365 0.07171 0.07357 Eigenvalues --- 0.08109 0.08172 0.09308 0.12763 0.13146 Eigenvalues --- 0.15493 0.15717 0.15856 0.15893 0.15978 Eigenvalues --- 0.16001 0.16003 0.16011 0.16040 0.16114 Eigenvalues --- 0.16210 0.16458 0.19456 0.21532 0.22059 Eigenvalues --- 0.22869 0.23074 0.23300 0.23566 0.23736 Eigenvalues --- 0.23916 0.24339 0.24793 0.24915 0.24926 Eigenvalues --- 0.25059 0.25497 0.25861 0.26135 0.26477 Eigenvalues --- 0.27585 0.30966 0.32533 0.34180 0.34654 Eigenvalues --- 0.34910 0.35415 0.35529 0.35799 0.35866 Eigenvalues --- 0.35883 0.35932 0.35963 0.36040 0.36206 Eigenvalues --- 0.36429 0.36529 0.36989 0.38558 0.39386 Eigenvalues --- 0.40538 0.41195 0.41645 0.42449 0.42974 Eigenvalues --- 0.43931 0.44692 0.45178 0.46107 0.46244 Eigenvalues --- 0.46750 0.47264 0.47484 0.47605 0.49445 Eigenvalues --- 0.49952 0.51399 0.52296 0.52656 0.53776 Eigenvalues --- 0.54027 0.54350 0.54559 0.55795 0.56976 Eigenvalues --- 0.60937 0.67643 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.01639737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.38237455D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08882 -0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00004 -0.00004 -3.05950 D80 0.08191 -0.00000 0.00000 -0.00004 -0.00004 0.08187 D81 0.09467 -0.00000 0.00000 -0.00005 -0.00005 0.09462 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.473120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329646 7.763649 2 9 0 -0.202205 7.355353 1.467780 3 9 0 3.056416 10.102784 4.835385 4 8 0 2.796163 5.892593 5.092505 5 1 0 1.848820 5.714510 5.058418 6 7 0 4.823084 6.250512 1.485232 7 7 0 4.793583 8.246670 2.542664 8 7 0 4.713247 7.233147 3.432937 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168763 9.200846 15.905139 11 6 0 4.861749 7.604482 1.395129 12 6 0 4.718897 6.055217 2.782121 13 6 0 4.478859 7.502945 4.825538 14 6 0 2.993714 7.285385 5.184842 15 6 0 2.087086 8.056257 4.170715 16 6 0 1.292215 7.347452 3.270814 17 6 0 0.558516 8.047950 2.330417 18 6 0 0.530557 9.442676 2.312200 19 6 0 1.358793 10.109763 3.179683 20 6 0 2.142545 9.441787 4.068039 21 6 0 2.642665 7.810297 6.510543 22 6 0 2.259809 7.094262 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071152 6.442373 12.153573 27 6 0 0.701863 6.923080 13.395560 28 6 0 0.522756 8.296411 13.582286 29 6 0 0.718263 9.178828 12.516162 30 6 0 1.087138 8.688147 11.278270 31 6 0 0.141116 8.796495 14.864432 32 1 0 4.948565 8.130796 0.459505 33 1 0 4.647515 5.110858 3.293010 34 1 0 1.282536 6.268986 3.235246 35 1 0 -0.184770 9.941778 1.667770 36 1 0 2.662073 8.883322 6.635868 37 1 0 1.583614 4.618166 9.986172 38 1 0 1.213169 5.378381 12.028452 39 1 0 0.553260 6.244527 14.222612 40 1 0 0.579344 10.239675 12.664858 41 1 0 1.240821 9.359630 10.446717 42 1 0 4.764462 8.531458 5.012097 43 1 0 5.076213 6.831565 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758949 4.448792 4.556861 0.964538 0.000000 6 N 6.854917 5.145338 5.402281 4.153183 4.679871 7 N 6.506840 5.187265 3.423372 4.004130 4.627361 8 N 5.342679 5.295135 3.598162 2.868182 3.626760 9 N 2.595683 7.614718 4.747002 4.191295 4.212064 10 N 9.328706 14.554872 11.565238 11.689669 11.570503 11 C 7.256605 5.070599 4.619102 4.568129 5.105822 12 C 5.615693 5.256909 4.833481 3.010187 3.678987 13 C 4.290976 5.762697 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515664 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814684 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848655 4.805000 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641082 4.182854 2.858516 2.947239 23 C 1.690541 8.364369 6.603397 4.428986 4.329049 24 C 2.555285 8.505828 6.071005 4.887392 4.827537 25 C 3.984971 9.724756 7.069511 6.342644 6.259057 26 C 4.674702 10.800053 8.419962 7.289485 7.174662 27 C 6.049220 11.969801 9.430326 8.624889 8.502005 28 C 6.750805 12.172609 9.283895 9.111701 9.004498 29 C 6.299868 11.235615 8.081769 8.380196 8.300458 30 C 4.993850 9.984211 6.884042 6.999970 6.936083 31 C 8.173381 13.478317 10.525548 10.534347 10.419827 32 H 8.281716 5.305504 5.159194 5.577372 6.049533 33 H 5.087062 5.647035 5.461671 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425315 1.987983 35 H 8.016438 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123834 7.666864 5.200232 5.055202 38 H 4.384649 10.836951 8.801010 7.132857 7.007026 39 H 6.735512 12.825381 10.453324 9.408152 9.270483 40 H 7.131294 11.588990 8.213116 9.008437 8.941288 41 H 4.941494 9.312398 5.944385 6.565593 6.533783 42 H 4.923966 6.213951 2.327598 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616937 12.003985 16 C 4.105924 3.687597 3.426779 5.547980 12.852847 17 C 4.704429 4.245036 4.375071 6.593149 13.642990 18 C 5.412908 4.433614 4.861375 6.833112 13.613064 19 C 5.455849 3.959127 4.426220 6.114041 12.849000 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695692 4.534416 3.753941 2.374380 9.904352 22 C 6.711319 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871697 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310495 10.463343 9.483653 3.708946 4.818798 27 C 12.621122 11.673877 10.744357 4.846358 3.499171 28 C 13.000663 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499655 8.764414 2.821170 4.821624 31 C 14.401592 13.182326 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643746 14.106393 34 H 3.949477 4.088808 3.569099 5.754414 13.085421 35 H 6.223935 5.331306 5.868822 7.741067 14.256644 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881202 7.718654 3.332259 7.688039 38 H 11.178175 10.536917 9.464333 4.064023 5.616909 39 H 13.433997 12.586107 11.606031 5.807214 3.477360 40 H 12.605824 11.144088 10.552570 4.838314 3.483999 41 H 10.139400 8.736981 8.110042 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783579 11.976776 43 H 4.005090 3.236683 2.078638 4.667744 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694705 3.549091 2.561728 1.394291 17 C 4.425973 4.635061 4.678862 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534412 3.599558 2.560170 3.594811 23 C 8.822362 7.251936 5.671778 4.726471 5.816646 24 C 8.984424 7.652583 5.718224 4.781010 5.730808 25 C 10.335723 9.076475 7.034699 6.144088 6.998099 26 C 11.465742 10.063799 8.150912 7.278058 8.207482 27 C 12.719249 11.381337 9.383347 8.532276 9.396845 28 C 12.955015 11.801445 9.641627 8.811633 9.543714 29 C 11.971817 10.977867 8.723322 7.906393 8.531138 30 C 10.634778 9.607630 7.385541 6.537021 7.205312 31 C 14.322269 13.208063 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240324 3.472693 3.777322 2.786058 2.171806 35 H 5.568181 6.355556 6.137494 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663011 37 H 9.668003 7.987081 6.583049 5.670556 6.774474 38 H 11.460158 9.911755 8.189046 7.324070 8.347382 39 H 13.599886 12.176749 10.261527 9.419156 10.328390 40 H 12.340585 11.502786 9.173377 8.396884 8.898937 41 H 9.905701 9.042245 6.747578 5.921356 6.465535 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676923 4.975113 4.246234 2.979548 22 C 4.472559 5.647180 6.065106 5.450813 4.267665 23 C 6.403460 7.596328 8.192022 7.743256 6.631945 24 C 6.511738 7.600296 7.965216 7.351655 6.274727 25 C 7.810259 8.809564 9.052877 8.381131 7.380228 26 C 8.931486 9.966698 10.302751 9.698619 8.690238 27 C 10.150817 11.123096 11.367435 10.721505 9.768424 28 C 10.383594 11.254668 11.328231 10.592514 9.718874 29 C 9.442447 10.249575 10.209098 9.404614 8.571377 30 C 8.121507 8.986288 9.014960 8.226902 7.325933 31 C 11.740389 12.563283 12.574885 11.821200 10.999283 32 H 4.678246 4.772809 4.967123 4.919567 4.755414 33 H 4.032479 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254650 8.451321 9.125496 8.748513 7.655327 38 H 8.976620 10.080033 10.554147 10.035333 8.985722 39 H 11.031971 12.028162 12.332339 11.727542 10.763999 40 H 9.855009 10.564316 10.383406 9.518034 8.774140 41 H 7.452857 8.249871 8.165888 7.306600 6.442623 42 H 4.060842 5.011503 5.103500 4.177005 2.931619 43 H 4.391984 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944390 11.271183 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866932 4.577221 6.213442 6.550991 7.915308 35 H 5.999171 7.045125 9.116270 8.855910 9.879649 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833098 3.577478 5.319554 5.504434 6.824496 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668744 13.850003 12.820171 11.500736 33 H 9.647429 10.996083 11.533889 10.819146 9.446569 34 H 8.922516 10.197892 10.571137 9.742739 8.401235 35 H 11.125432 12.142475 12.048382 10.912615 9.775022 36 H 6.239738 7.306052 7.292041 6.200288 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453785 9.565326 8.549959 7.267200 43 H 7.827259 9.079457 9.443459 8.635709 7.310725 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955296 4.960932 3.559168 0.000000 35 H 13.250274 5.575903 7.023544 4.254336 0.000000 36 H 8.606510 6.628861 5.417395 4.505786 5.822958 37 H 6.583058 10.696675 7.377578 6.956353 10.033137 38 H 4.568980 12.464731 9.390115 8.838465 11.407128 39 H 2.663520 14.570512 11.726224 11.011569 13.108715 40 H 2.667009 13.134234 11.431812 10.255654 11.027627 41 H 4.587230 10.723889 8.990726 7.845962 8.912974 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818446 5.148610 2.784522 4.423662 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083296 8.472475 10.382575 8.888081 43 H 3.386477 6.145435 7.774603 9.896390 9.167208 41 42 43 41 H 0.000000 42 H 6.529702 0.000000 43 H 6.794851 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429966056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077473063 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000042 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2050 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000621 -0.000000043 -0.000000128 2 9 -0.000000922 0.000001073 0.000000333 3 9 0.000000483 -0.000000105 0.000000032 4 8 -0.000000769 -0.000000032 -0.000000204 5 1 -0.000000911 0.000000210 -0.000000088 6 7 -0.000001312 -0.000000518 -0.000000511 7 7 -0.000000448 -0.000000548 -0.000000346 8 7 -0.000000661 -0.000000577 -0.000000430 9 7 0.000000310 -0.000000048 0.000000067 10 7 0.000001901 0.000000171 0.000000450 11 6 -0.000000820 -0.000000517 -0.000000380 12 6 -0.000001062 -0.000000540 -0.000000470 13 6 -0.000000346 -0.000000593 -0.000000361 14 6 -0.000000432 -0.000000173 -0.000000108 15 6 -0.000000280 0.000000165 -0.000000009 16 6 -0.000000615 0.000000511 0.000000146 17 6 -0.000000548 0.000000862 0.000000304 18 6 -0.000000140 0.000000722 0.000000339 19 6 0.000000187 0.000000563 0.000000253 20 6 0.000000170 0.000000110 0.000000144 21 6 0.000000034 -0.000000172 -0.000000026 22 6 0.000000011 -0.000000083 -0.000000080 23 6 -0.000000261 -0.000000046 -0.000000073 24 6 0.000000165 0.000000006 -0.000000017 25 6 0.000000573 0.000000023 0.000000128 26 6 0.000000433 0.000000019 0.000000105 27 6 0.000000802 0.000000097 0.000000185 28 6 0.000001249 0.000000103 0.000000312 29 6 0.000001339 0.000000083 0.000000351 30 6 0.000001025 0.000000068 0.000000225 31 6 0.000001591 0.000000136 0.000000366 32 1 -0.000000820 -0.000000474 -0.000000402 33 1 -0.000001337 -0.000000572 -0.000000535 34 1 -0.000000982 0.000000503 0.000000052 35 1 -0.000000052 0.000001073 0.000000504 36 1 0.000000365 -0.000000148 0.000000010 37 1 -0.000000458 -0.000000004 -0.000000095 38 1 0.000000098 -0.000000023 0.000000003 39 1 0.000000704 0.000000051 0.000000164 40 1 0.000001715 0.000000141 0.000000403 41 1 0.000001092 0.000000069 0.000000241 42 1 0.000000013 -0.000000708 -0.000000340 43 1 -0.000000463 -0.000000837 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 48 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 1.23D-11 DEPred=-5.47D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00361 0.00544 0.00672 0.01108 Eigenvalues --- 0.01191 0.01467 0.01526 0.01614 0.01828 Eigenvalues --- 0.01841 0.01875 0.01955 0.02080 0.02119 Eigenvalues --- 0.02123 0.02144 0.02182 0.02189 0.02215 Eigenvalues --- 0.02225 0.02231 0.02254 0.02259 0.02271 Eigenvalues --- 0.02304 0.02355 0.02425 0.02507 0.02533 Eigenvalues --- 0.02614 0.03473 0.04297 0.05347 0.05448 Eigenvalues --- 0.05620 0.06186 0.06356 0.07189 0.07381 Eigenvalues --- 0.08107 0.08167 0.09305 0.12768 0.13153 Eigenvalues --- 0.15505 0.15712 0.15848 0.15890 0.15978 Eigenvalues --- 0.16001 0.16002 0.16011 0.16036 0.16115 Eigenvalues --- 0.16212 0.16473 0.19551 0.21497 0.22060 Eigenvalues --- 0.22840 0.23066 0.23298 0.23551 0.23715 Eigenvalues --- 0.23912 0.24323 0.24786 0.24911 0.24930 Eigenvalues --- 0.25058 0.25499 0.25856 0.26114 0.26350 Eigenvalues --- 0.27589 0.30996 0.32441 0.34158 0.34677 Eigenvalues --- 0.34919 0.35414 0.35526 0.35795 0.35861 Eigenvalues --- 0.35881 0.35936 0.35963 0.36043 0.36214 Eigenvalues --- 0.36433 0.36530 0.37064 0.38469 0.39512 Eigenvalues --- 0.40471 0.41141 0.41639 0.42437 0.42975 Eigenvalues --- 0.43922 0.44698 0.45184 0.46049 0.46219 Eigenvalues --- 0.46763 0.47260 0.47471 0.47598 0.49562 Eigenvalues --- 0.49890 0.51374 0.52298 0.52687 0.53799 Eigenvalues --- 0.53907 0.54386 0.54570 0.55811 0.56981 Eigenvalues --- 0.60997 0.67706 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.43845472D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.13970919D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.166411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763647 2 9 0 -0.202197 7.355373 1.467768 3 9 0 3.056424 10.102784 4.835389 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848805 5.714517 5.058412 6 7 0 4.823080 6.250502 1.485236 7 7 0 4.793590 8.246659 2.542669 8 7 0 4.713246 7.233137 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200841 15.905144 11 6 0 4.861755 7.604472 1.395134 12 6 0 4.718890 6.055207 2.782125 13 6 0 4.478855 7.502936 4.825542 14 6 0 2.993707 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170712 16 6 0 1.292216 7.347463 3.270808 17 6 0 0.558524 8.047965 2.330408 18 6 0 0.530573 9.442692 2.312193 19 6 0 1.358809 10.109774 3.179679 20 6 0 2.142554 9.441792 4.068038 21 6 0 2.642660 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071199 6.442376 12.153585 27 6 0 0.701912 6.923082 13.395573 28 6 0 0.522759 8.296408 13.582289 29 6 0 0.718219 9.178822 12.516153 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141122 8.796492 14.864436 32 1 0 4.948577 8.130785 0.459510 33 1 0 4.647500 5.110848 3.293013 34 1 0 1.282532 6.268997 3.235238 35 1 0 -0.184748 9.941798 1.667759 36 1 0 2.662072 8.883321 6.635869 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213255 5.378389 12.028473 39 1 0 0.553347 6.244532 14.222635 40 1 0 0.579265 10.239667 12.664842 41 1 0 1.240740 9.359623 10.446699 42 1 0 4.764463 8.531447 5.012101 43 1 0 5.076203 6.831552 5.439861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448791 4.556861 0.964538 0.000000 6 N 6.854914 5.145334 5.402284 4.153182 4.679870 7 N 6.506838 5.187262 3.423377 4.004129 4.627361 8 N 5.342677 5.295132 3.598165 2.868181 3.626760 9 N 2.595683 7.614726 4.747001 4.191295 4.212066 10 N 9.328705 14.554886 11.565240 11.689669 11.570506 11 C 7.256603 5.070595 4.619106 4.568128 5.105821 12 C 5.615689 5.256906 4.833484 3.010187 3.678986 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301077 1.342583 4.091053 4.157133 3.814683 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848655 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428986 4.329053 24 C 2.555284 8.505838 6.071004 4.887391 4.827541 25 C 3.984971 9.724768 7.069510 6.342644 6.259060 26 C 4.674701 10.800083 8.419959 7.289485 7.174673 27 C 6.049220 11.969830 9.430323 8.624889 8.502014 28 C 6.750804 12.172622 9.283896 9.111701 9.004501 29 C 6.299867 11.235611 8.081773 8.380195 8.300454 30 C 4.993849 9.984204 6.884046 6.999969 6.936078 31 C 8.173380 13.478331 10.525549 10.534347 10.419830 32 H 8.281714 5.305499 5.159199 5.577372 6.049532 33 H 5.087058 5.647032 5.461673 2.697553 3.363591 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123844 7.666864 5.200233 5.055207 38 H 4.384648 10.836995 8.801003 7.132856 7.007043 39 H 6.735512 12.825422 10.453320 9.408152 9.270496 40 H 7.131293 11.588973 8.213123 9.008437 8.941280 41 H 4.941493 9.312373 5.944392 6.565592 6.533772 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969368 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040938 0.000000 10 N 15.542093 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616941 12.003990 16 C 4.105922 3.687596 3.426777 5.547986 12.852856 17 C 4.704427 4.245034 4.375069 6.593156 13.643002 18 C 5.412906 4.433613 4.861374 6.833120 13.613077 19 C 5.455850 3.959129 4.426220 6.114046 12.849010 20 C 4.903103 3.283761 3.448182 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031737 1.340901 6.842422 25 C 10.289100 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031771 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643742 14.106389 34 H 3.949473 4.088806 3.569097 5.754419 13.085429 35 H 6.223932 5.331305 5.868820 7.741076 14.256661 36 H 6.175008 4.658647 4.145982 2.549177 9.697106 37 H 9.242545 8.881200 7.718651 3.332259 7.688036 38 H 11.178160 10.536900 9.464312 4.064020 5.616910 39 H 13.433986 12.586095 11.606015 5.807212 3.477360 40 H 12.605832 11.144102 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078638 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549089 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251932 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144088 6.998103 26 C 11.465734 10.063788 8.150897 7.278056 8.207492 27 C 12.719243 11.381327 9.383334 8.532274 9.396854 28 C 12.955015 11.801442 9.641624 8.811633 9.543719 29 C 11.971823 10.977871 8.723329 7.906395 8.531139 30 C 10.634784 9.607634 7.385550 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774478 38 H 11.460144 9.911736 8.189021 7.324065 8.347394 39 H 13.599875 12.176734 10.261508 9.419153 10.328401 40 H 12.340596 11.502795 9.173392 8.396888 8.898934 41 H 9.905712 9.042256 6.747598 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065111 5.450817 4.267667 23 C 6.403467 7.596336 8.192030 7.743262 6.631948 24 C 6.511745 7.600305 7.965225 7.351661 6.274731 25 C 7.810267 8.809574 9.052888 8.381138 7.380232 26 C 8.931504 9.966722 10.302775 9.698635 8.690246 27 C 10.150834 11.123120 11.367459 10.721521 9.768432 28 C 10.383603 11.254680 11.328243 10.592524 9.718879 29 C 9.442445 10.249572 10.209096 9.404614 8.571379 30 C 8.121503 8.986283 9.014957 8.226901 7.325934 31 C 11.740397 12.563294 12.574898 11.821210 10.999289 32 H 4.678244 4.772806 4.967121 4.919568 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254657 8.451329 9.125504 8.748519 7.655330 38 H 8.976647 10.080068 10.554180 10.035354 8.985731 39 H 11.031994 12.028194 12.332371 11.727563 10.764009 40 H 9.855000 10.564303 10.383395 9.518029 8.774139 41 H 7.452842 8.249851 8.165870 7.306589 6.442619 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727960 9.833636 9.944388 11.271182 33 H 4.653913 5.333425 6.746653 7.322651 8.772069 34 H 3.866934 4.577225 6.213449 6.550997 7.915315 35 H 5.999174 7.045131 9.116280 8.855921 9.879662 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109613 43 H 2.833096 3.577474 5.319547 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820177 11.500742 33 H 9.647416 10.996071 11.533884 10.819149 9.446572 34 H 8.922535 10.197909 10.571145 9.742736 8.401231 35 H 11.125462 12.142505 12.048398 10.912613 9.775018 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565323 8.549970 7.267212 43 H 7.827236 9.079436 9.443452 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955304 4.960929 3.559165 0.000000 35 H 13.250290 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696673 7.377573 6.956360 10.033147 38 H 4.568981 12.464719 9.390094 8.838493 11.407169 39 H 2.663520 14.570504 11.726208 11.011593 13.108755 40 H 2.667009 13.134245 11.431819 10.255644 11.027614 41 H 4.587230 10.723900 8.990735 7.845947 8.912953 42 H 10.886415 4.573895 3.830071 4.516611 6.137459 43 H 10.818440 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288180 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472445 10.382553 8.888101 43 H 3.386476 6.145430 7.774565 9.896360 9.167227 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428552287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076059293 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000555 -0.000000073 -0.000000175 2 9 -0.000000905 0.000001086 0.000000357 3 9 0.000000479 -0.000000171 0.000000020 4 8 -0.000000819 -0.000000078 -0.000000188 5 1 -0.000000885 0.000000203 -0.000000065 6 7 -0.000001231 -0.000000482 -0.000000494 7 7 -0.000000480 -0.000000577 -0.000000368 8 7 -0.000000611 -0.000000563 -0.000000413 9 7 0.000000322 0.000000002 0.000000029 10 7 0.000001891 0.000000176 0.000000455 11 6 -0.000000852 -0.000000512 -0.000000423 12 6 -0.000001151 -0.000000552 -0.000000485 13 6 -0.000000357 -0.000000587 -0.000000379 14 6 -0.000000323 -0.000000174 -0.000000161 15 6 -0.000000286 0.000000200 0.000000051 16 6 -0.000000642 0.000000484 0.000000115 17 6 -0.000000546 0.000000796 0.000000276 18 6 -0.000000100 0.000000850 0.000000394 19 6 0.000000194 0.000000403 0.000000254 20 6 0.000000142 0.000000226 0.000000112 21 6 0.000000013 -0.000000087 -0.000000113 22 6 -0.000000088 -0.000000127 -0.000000006 23 6 -0.000000288 -0.000000041 -0.000000066 24 6 0.000000223 -0.000000033 0.000000052 25 6 0.000000539 0.000000028 0.000000121 26 6 0.000000440 0.000000005 0.000000109 27 6 0.000000775 0.000000027 0.000000169 28 6 0.000001247 0.000000109 0.000000302 29 6 0.000001385 0.000000118 0.000000307 30 6 0.000001021 0.000000087 0.000000230 31 6 0.000001592 0.000000151 0.000000413 32 1 -0.000000820 -0.000000480 -0.000000387 33 1 -0.000001330 -0.000000559 -0.000000539 34 1 -0.000000981 0.000000510 0.000000045 35 1 -0.000000056 0.000001059 0.000000521 36 1 0.000000367 -0.000000126 0.000000006 37 1 -0.000000468 -0.000000017 -0.000000094 38 1 0.000000075 -0.000000020 0.000000007 39 1 0.000000692 0.000000047 0.000000165 40 1 0.000001725 0.000000151 0.000000409 41 1 0.000001111 0.000000072 0.000000256 42 1 0.000000006 -0.000000700 -0.000000336 43 1 -0.000000466 -0.000000830 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 49 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -3.73D-11 DEPred=-4.17D-12 R= 8.95D+00 Trust test= 8.95D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00393 0.00554 0.00680 0.01111 Eigenvalues --- 0.01196 0.01465 0.01521 0.01613 0.01809 Eigenvalues --- 0.01841 0.01875 0.01953 0.02080 0.02117 Eigenvalues --- 0.02123 0.02132 0.02182 0.02188 0.02214 Eigenvalues --- 0.02226 0.02230 0.02254 0.02259 0.02269 Eigenvalues --- 0.02304 0.02356 0.02426 0.02508 0.02533 Eigenvalues --- 0.02611 0.03460 0.04285 0.05347 0.05449 Eigenvalues --- 0.05621 0.06200 0.06369 0.07206 0.07402 Eigenvalues --- 0.08108 0.08170 0.09306 0.12769 0.13158 Eigenvalues --- 0.15503 0.15713 0.15846 0.15887 0.15977 Eigenvalues --- 0.16001 0.16002 0.16011 0.16033 0.16115 Eigenvalues --- 0.16217 0.16468 0.19538 0.21486 0.22059 Eigenvalues --- 0.22832 0.23064 0.23299 0.23542 0.23710 Eigenvalues --- 0.23910 0.24335 0.24777 0.24911 0.24930 Eigenvalues --- 0.25060 0.25508 0.25855 0.26111 0.26331 Eigenvalues --- 0.27596 0.30965 0.32462 0.34182 0.34679 Eigenvalues --- 0.34918 0.35413 0.35522 0.35791 0.35857 Eigenvalues --- 0.35881 0.35940 0.35963 0.36043 0.36214 Eigenvalues --- 0.36435 0.36532 0.37026 0.38420 0.39547 Eigenvalues --- 0.40449 0.41122 0.41650 0.42428 0.42975 Eigenvalues --- 0.43924 0.44685 0.45177 0.46035 0.46218 Eigenvalues --- 0.46769 0.47260 0.47458 0.47595 0.49555 Eigenvalues --- 0.49901 0.51391 0.52296 0.52690 0.53732 Eigenvalues --- 0.53862 0.54408 0.54568 0.55825 0.56980 Eigenvalues --- 0.60973 0.67749 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.54191143D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.89477014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00007 -0.00007 0.08184 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.725262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202199 7.355340 1.467772 3 9 0 3.056401 10.102787 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714508 5.058417 6 7 0 4.823088 6.250517 1.485236 7 7 0 4.793579 8.246676 2.542665 8 7 0 4.713247 7.233154 3.432939 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168758 9.200847 15.905141 11 6 0 4.861748 7.604487 1.395131 12 6 0 4.718902 6.055223 2.782125 13 6 0 4.478856 7.502952 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292217 7.347446 3.270810 17 6 0 0.558517 8.047940 2.330411 18 6 0 0.530551 9.442667 2.312194 19 6 0 1.358782 10.109757 3.179678 20 6 0 2.142536 9.441785 4.068036 21 6 0 2.642660 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380838 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071126 6.442370 12.153567 27 6 0 0.701839 6.923077 13.395554 28 6 0 0.522759 8.296411 13.582287 29 6 0 0.718292 9.178830 12.516170 30 6 0 1.087166 8.688149 11.278278 31 6 0 0.141120 8.796496 14.864434 32 1 0 4.948563 8.130801 0.459507 33 1 0 4.647523 5.110864 3.293014 34 1 0 1.282543 6.268980 3.235242 35 1 0 -0.184776 9.941765 1.667761 36 1 0 2.662063 8.883324 6.635868 37 1 0 1.583626 4.618165 9.986174 38 1 0 1.213119 5.378376 12.028441 39 1 0 0.553214 6.244522 14.222601 40 1 0 0.579394 10.239680 12.664872 41 1 0 1.240869 9.359633 10.446730 42 1 0 4.764455 8.531467 5.012098 43 1 0 5.076211 6.831575 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153183 4.679870 7 N 6.506839 5.187260 3.423375 4.004129 4.627361 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212065 10 N 9.328707 14.554883 11.565235 11.689669 11.570506 11 C 7.256603 5.070593 4.619104 4.568128 5.105821 12 C 5.615691 5.256906 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157133 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603396 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827539 25 C 3.984971 9.724764 7.069509 6.342644 6.259059 26 C 4.674702 10.800050 8.419963 7.289485 7.174660 27 C 6.049221 11.969800 9.430325 8.624889 8.502004 28 C 6.750806 12.172619 9.283892 9.111701 9.004501 29 C 6.299868 11.235636 8.081764 8.380196 8.300464 30 C 4.993850 9.984231 6.884037 6.999970 6.936089 31 C 8.173382 13.478328 10.525545 10.534347 10.419830 32 H 8.281714 5.305496 5.159197 5.577371 6.049532 33 H 5.087060 5.647033 5.461673 2.697554 3.363593 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123841 7.666863 5.200232 5.055204 38 H 4.384649 10.836939 8.801012 7.132857 7.007021 39 H 6.735513 12.825374 10.453325 9.408152 9.270480 40 H 7.131295 11.589018 8.213110 9.008437 8.941296 41 H 4.941495 9.312428 5.944378 6.565594 6.533794 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286041 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338367 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003987 16 C 4.105921 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245032 4.375069 6.593154 13.642998 18 C 5.412906 4.433612 4.861374 6.833117 13.613072 19 C 5.455849 3.959127 4.426220 6.114044 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463346 9.483657 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846359 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814234 10.111894 4.202456 3.503208 30 C 10.761173 9.499649 8.764406 2.821168 4.821624 31 C 14.401589 13.182323 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088804 3.569096 5.754419 13.085429 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697102 37 H 9.242546 8.881200 7.718652 3.332259 7.688042 38 H 11.178179 10.536925 9.464341 4.064025 5.616909 39 H 13.434000 12.586112 11.606036 5.807214 3.477361 40 H 12.605817 11.144078 10.552560 4.838312 3.483999 41 H 10.139393 8.736971 8.110030 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236684 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465744 10.063801 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955013 11.801443 9.641624 8.811632 9.543716 29 C 11.971812 10.977861 8.723313 7.906392 8.531144 30 C 10.634773 9.607624 7.385532 6.537019 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670556 6.774476 38 H 11.460164 9.911761 8.189056 7.324073 8.347380 39 H 13.599889 12.176752 10.261534 9.419157 10.328388 40 H 12.340578 11.502778 9.173364 8.396882 8.898944 41 H 9.905693 9.042235 6.747562 5.921353 6.465545 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065109 5.450816 4.267666 23 C 6.403464 7.596333 8.192026 7.743258 6.631946 24 C 6.511743 7.600302 7.965221 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381134 7.380230 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150817 11.123096 11.367434 10.721503 9.768423 28 C 10.383601 11.254676 11.328238 10.592518 9.718875 29 C 9.442459 10.249591 10.209113 9.404623 8.571381 30 C 8.121519 8.986304 9.014976 8.226911 7.325938 31 C 11.740395 12.563291 12.574892 11.821204 10.999284 32 H 4.678241 4.772804 4.967119 4.919566 4.755413 33 H 4.032477 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125501 8.748516 7.655328 38 H 8.976614 10.080023 10.554138 10.035328 8.985719 39 H 11.031967 12.028156 12.332334 11.727538 10.763997 40 H 9.855025 10.564338 10.383427 9.518047 8.774145 41 H 7.452876 8.249895 8.165912 7.306616 6.442630 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915313 35 H 5.999173 7.045129 9.116276 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197180 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169787 5.894544 4.613053 3.395227 41 H 4.456346 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820167 11.500732 33 H 9.647431 10.996084 11.533886 10.819140 9.446563 34 H 8.922516 10.197892 10.571144 9.742752 8.401249 35 H 11.125430 12.142475 12.048391 10.912633 9.775041 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208806 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565322 8.549948 7.267188 43 H 7.827265 9.079461 9.443454 8.635696 7.310711 31 32 33 34 35 31 C 0.000000 32 H 15.200545 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250283 5.575898 7.023543 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583061 10.696673 7.377575 6.956359 10.033143 38 H 4.568980 12.464735 9.390121 8.838458 11.407117 39 H 2.663520 14.570515 11.726228 11.011566 13.108709 40 H 2.667009 13.134228 11.431804 10.255671 11.027654 41 H 4.587230 10.723882 8.990716 7.845982 8.913004 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521204 6.307562 4.943575 4.288181 0.000000 41 H 4.095038 4.776099 4.284040 4.943075 2.476325 42 H 2.679642 7.083293 8.472487 10.382583 8.888063 43 H 3.386477 6.145431 7.774618 9.896399 9.167189 41 42 43 41 H 0.000000 42 H 6.529682 0.000000 43 H 6.794828 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429796440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077303421 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000061 -0.000035 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2358 1504. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000594 -0.000000107 -0.000000227 2 9 -0.000000888 0.000001119 0.000000389 3 9 0.000000491 -0.000000115 0.000000039 4 8 -0.000000869 -0.000000101 -0.000000205 5 1 -0.000000811 0.000000231 -0.000000073 6 7 -0.000001341 -0.000000528 -0.000000453 7 7 -0.000000439 -0.000000538 -0.000000373 8 7 -0.000000706 -0.000000583 -0.000000373 9 7 0.000000322 -0.000000064 0.000000009 10 7 0.000001878 0.000000180 0.000000475 11 6 -0.000000795 -0.000000506 -0.000000406 12 6 -0.000001025 -0.000000574 -0.000000556 13 6 -0.000000359 -0.000000615 -0.000000377 14 6 -0.000000279 -0.000000183 -0.000000098 15 6 -0.000000329 0.000000277 -0.000000001 16 6 -0.000000665 0.000000497 0.000000129 17 6 -0.000000572 0.000000734 0.000000228 18 6 -0.000000103 0.000000838 0.000000375 19 6 0.000000261 0.000000423 0.000000313 20 6 0.000000083 0.000000187 0.000000062 21 6 -0.000000008 -0.000000144 -0.000000019 22 6 -0.000000019 0.000000014 -0.000000068 23 6 -0.000000282 -0.000000025 0.000000021 24 6 0.000000160 -0.000000013 -0.000000017 25 6 0.000000567 0.000000010 0.000000138 26 6 0.000000438 0.000000017 0.000000133 27 6 0.000000802 0.000000081 0.000000196 28 6 0.000001230 0.000000127 0.000000329 29 6 0.000001338 0.000000075 0.000000322 30 6 0.000001001 0.000000107 0.000000259 31 6 0.000001637 0.000000111 0.000000308 32 1 -0.000000823 -0.000000475 -0.000000385 33 1 -0.000001340 -0.000000544 -0.000000538 34 1 -0.000000973 0.000000519 0.000000053 35 1 -0.000000061 0.000001059 0.000000509 36 1 0.000000385 -0.000000159 -0.000000006 37 1 -0.000000468 -0.000000018 -0.000000080 38 1 0.000000109 -0.000000020 0.000000007 39 1 0.000000709 0.000000062 0.000000154 40 1 0.000001715 0.000000123 0.000000402 41 1 0.000001090 0.000000059 0.000000245 42 1 0.000000006 -0.000000725 -0.000000344 43 1 -0.000000470 -0.000000813 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 Search for a local minimum. Step number 50 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= 2.00D-11 DEPred=-8.73D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00340 0.00553 0.00661 0.01101 Eigenvalues --- 0.01192 0.01461 0.01527 0.01612 0.01824 Eigenvalues --- 0.01841 0.01875 0.01953 0.02080 0.02119 Eigenvalues --- 0.02123 0.02137 0.02182 0.02189 0.02214 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02272 Eigenvalues --- 0.02304 0.02355 0.02427 0.02508 0.02533 Eigenvalues --- 0.02610 0.03470 0.04287 0.05345 0.05455 Eigenvalues --- 0.05613 0.06146 0.06363 0.07170 0.07373 Eigenvalues --- 0.08105 0.08160 0.09305 0.12767 0.13156 Eigenvalues --- 0.15412 0.15714 0.15835 0.15887 0.15976 Eigenvalues --- 0.16001 0.16002 0.16011 0.16033 0.16112 Eigenvalues --- 0.16213 0.16432 0.19451 0.21457 0.22058 Eigenvalues --- 0.22842 0.23065 0.23300 0.23542 0.23705 Eigenvalues --- 0.23913 0.24341 0.24781 0.24913 0.24927 Eigenvalues --- 0.25059 0.25512 0.25858 0.26128 0.26405 Eigenvalues --- 0.27592 0.30951 0.32516 0.34208 0.34672 Eigenvalues --- 0.34916 0.35414 0.35525 0.35791 0.35861 Eigenvalues --- 0.35881 0.35939 0.35961 0.36043 0.36214 Eigenvalues --- 0.36434 0.36534 0.36998 0.38483 0.39496 Eigenvalues --- 0.40403 0.41166 0.41644 0.42441 0.42976 Eigenvalues --- 0.43920 0.44650 0.45176 0.46069 0.46232 Eigenvalues --- 0.46749 0.47258 0.47445 0.47598 0.49483 Eigenvalues --- 0.49954 0.51407 0.52294 0.52682 0.53661 Eigenvalues --- 0.53877 0.54403 0.54550 0.55836 0.56983 Eigenvalues --- 0.60944 0.67743 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.25947992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11433031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00007 0.00007 -3.05946 D80 0.08184 0.00000 0.00000 0.00006 0.00006 0.08190 D81 0.09459 0.00000 0.00000 0.00007 0.00007 0.09466 D82 -3.04723 0.00000 0.00000 0.00007 0.00007 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.119435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329647 7.763647 2 9 0 -0.202192 7.355371 1.467761 3 9 0 3.056420 10.102786 4.835389 4 8 0 2.796146 5.892594 5.092503 5 1 0 1.848802 5.714518 5.058412 6 7 0 4.823080 6.250502 1.485238 7 7 0 4.793589 8.246660 2.542671 8 7 0 4.713245 7.233138 3.432943 9 7 0 1.924706 7.702227 8.771195 10 7 0 -0.168753 9.200841 15.905146 11 6 0 4.861754 7.604472 1.395135 12 6 0 4.718890 6.055207 2.782127 13 6 0 4.478852 7.502937 4.825543 14 6 0 2.993704 7.285385 5.184841 15 6 0 2.087086 8.056263 4.170710 16 6 0 1.292217 7.347462 3.270804 17 6 0 0.558527 8.047964 2.330403 18 6 0 0.530575 9.442691 2.312187 19 6 0 1.358808 10.109773 3.179675 20 6 0 2.142552 9.441792 4.068036 21 6 0 2.642657 7.810297 6.510543 22 6 0 2.259799 7.094263 7.630108 23 6 0 1.764491 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080970 26 6 0 1.071197 6.442375 12.153586 27 6 0 0.701911 6.923081 13.395574 28 6 0 0.522761 8.296408 13.582290 29 6 0 0.718223 9.178822 12.516155 30 6 0 1.087097 8.688143 11.278263 31 6 0 0.141124 8.796491 14.864438 32 1 0 4.948576 8.130785 0.459512 33 1 0 4.647501 5.110849 3.293016 34 1 0 1.282534 6.268996 3.235235 35 1 0 -0.184745 9.941796 1.667751 36 1 0 2.662068 8.883322 6.635870 37 1 0 1.583598 4.618167 9.986171 38 1 0 1.213251 5.378388 12.028472 39 1 0 0.553344 6.244531 14.222635 40 1 0 0.579271 10.239667 12.664845 41 1 0 1.240746 9.359623 10.446701 42 1 0 4.764460 8.531449 5.012103 43 1 0 5.076200 6.831553 5.439863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046835 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758954 4.448792 4.556860 0.964538 0.000000 6 N 6.854912 5.145328 5.402286 4.153182 4.679870 7 N 6.506837 5.187259 3.423378 4.004129 4.627361 8 N 5.342675 5.295130 3.598167 2.868182 3.626761 9 N 2.595683 7.614732 4.747002 4.191295 4.212067 10 N 9.328705 14.554894 11.565239 11.689669 11.570506 11 C 7.256601 5.070589 4.619107 4.568127 5.105820 12 C 5.615688 5.256903 4.833486 3.010186 3.678987 13 C 4.290971 5.762695 2.963550 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456406 2.515664 16 C 5.013669 2.341855 3.626589 2.774352 2.484318 17 C 6.301080 1.342583 4.091053 4.157133 3.814684 18 C 7.037329 2.367890 3.630725 5.046400 4.814431 19 C 6.679939 3.599180 2.371354 4.848654 4.804999 20 C 5.529462 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869294 2.389975 2.670428 22 C 1.769911 6.641091 4.182854 2.858516 2.947242 23 C 1.690541 8.364385 6.603397 4.428986 4.329054 24 C 2.555285 8.505844 6.071005 4.887392 4.827541 25 C 3.984971 9.724775 7.069510 6.342644 6.259061 26 C 4.674701 10.800089 8.419960 7.289485 7.174673 27 C 6.049220 11.969837 9.430323 8.624889 8.502015 28 C 6.750805 12.172630 9.283895 9.111701 9.004501 29 C 6.299867 11.235620 8.081772 8.380195 8.300455 30 C 4.993849 9.984212 6.884045 6.999969 6.936079 31 C 8.173381 13.478339 10.525549 10.534347 10.419830 32 H 8.281713 5.305492 5.159200 5.577370 6.049531 33 H 5.087056 5.647031 5.461675 2.697554 3.363593 34 H 4.720891 2.551193 4.517201 2.425313 1.987984 35 H 8.016448 2.594204 4.534864 6.083639 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123850 7.666864 5.200233 5.055208 38 H 4.384648 10.837000 8.801004 7.132856 7.007043 39 H 6.735512 12.825428 10.453320 9.408152 9.270497 40 H 7.131293 11.588983 8.213123 9.008437 8.941281 41 H 4.941493 9.312382 5.944392 6.565592 6.533773 42 H 4.923962 6.213948 2.327602 3.293065 4.054418 43 H 3.969366 6.626719 3.891769 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040938 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704418 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616943 12.003993 16 C 4.105918 3.687593 3.426776 5.547990 12.852861 17 C 4.704422 4.245031 4.375068 6.593161 13.643009 18 C 5.412903 4.433611 4.861373 6.833125 13.613085 19 C 5.455847 3.959127 4.426220 6.114050 12.849015 20 C 4.903102 3.283760 3.448182 5.019287 12.063057 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501368 7.970775 6.863667 2.299955 7.750607 24 C 8.871692 7.989648 7.031736 1.340901 6.842422 25 C 10.289099 9.285015 8.389390 2.432669 5.374358 26 C 11.310485 10.463333 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111905 4.202459 3.503208 30 C 10.761180 9.499662 8.764419 2.821172 4.821624 31 C 14.401588 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949468 4.088802 3.569095 5.754423 13.085434 35 H 6.223927 5.331301 5.868819 7.741082 14.256671 36 H 6.175007 4.658648 4.145983 2.549177 9.697105 37 H 9.242543 8.881199 7.718650 3.332259 7.688036 38 H 11.178159 10.536899 9.464311 4.064020 5.616910 39 H 13.433985 12.586094 11.606015 5.807212 3.477360 40 H 12.605830 11.144100 10.552581 4.838316 3.483999 41 H 10.139407 8.736995 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976772 43 H 4.005090 3.236683 2.078637 4.667736 11.943417 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543402 0.000000 15 C 3.950533 3.585913 2.540772 1.563544 0.000000 16 C 4.040517 3.694701 3.549089 2.561728 1.394291 17 C 4.425966 4.635057 4.678860 3.828764 2.392340 18 C 4.793657 5.407205 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393625 20 C 4.232518 4.445226 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417432 22 C 6.775350 5.534408 3.599554 2.560170 3.594816 23 C 8.822358 7.251931 5.671772 4.726471 5.816653 24 C 8.984421 7.652578 5.718218 4.781010 5.730815 25 C 10.335721 9.076470 7.034693 6.144088 6.998106 26 C 11.465733 10.063786 8.150896 7.278056 8.207494 27 C 12.719242 11.381326 9.383333 8.532275 9.396857 28 C 12.955014 11.801441 9.641622 8.811633 9.543722 29 C 11.971822 10.977869 8.723327 7.906395 8.531142 30 C 10.634782 9.607632 7.385547 6.537023 7.205315 31 C 14.322268 13.208058 11.012201 10.203688 10.894518 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240316 3.472687 3.777319 2.786057 2.171806 35 H 5.568173 6.355552 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663014 37 H 9.667999 7.987076 6.583044 5.670557 6.774480 38 H 11.460143 9.911735 8.189020 7.324066 8.347397 39 H 13.599874 12.176733 10.261507 9.419153 10.328404 40 H 12.340594 11.502793 9.173389 8.396888 8.898937 41 H 9.905711 9.042254 6.747595 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540312 4.676928 4.975118 4.246238 2.979551 22 C 4.472566 5.647189 6.065114 5.450820 4.267669 23 C 6.403471 7.596341 8.192035 7.743265 6.631951 24 C 6.511749 7.600310 7.965231 7.351665 6.274733 25 C 7.810272 8.809580 9.052894 8.381143 7.380235 26 C 8.931508 9.966728 10.302781 9.698639 8.690248 27 C 10.150838 11.123126 11.367465 10.721525 9.768434 28 C 10.383608 11.254686 11.328250 10.592529 9.718882 29 C 9.442450 10.249580 10.209104 9.404620 8.571382 30 C 8.121508 8.986290 9.014964 8.226906 7.325937 31 C 11.740402 12.563301 12.574905 11.821215 10.999291 32 H 4.678239 4.772800 4.967115 4.919564 4.755414 33 H 4.032476 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864129 4.852874 3.892036 2.678723 37 H 7.254661 8.451334 9.125509 8.748522 7.655332 38 H 8.976650 10.080072 10.554185 10.035358 8.985733 39 H 11.031998 12.028199 12.332377 11.727567 10.764011 40 H 9.855006 10.564311 10.383404 9.518035 8.774142 41 H 7.452848 8.249859 8.165878 7.306595 6.442622 42 H 4.060840 5.011501 5.103499 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727958 9.833635 9.944387 11.271181 33 H 4.653913 5.333424 6.746651 7.322650 8.772068 34 H 3.866935 4.577228 6.213453 6.551001 7.915319 35 H 5.999177 7.045136 9.116287 8.855928 9.879670 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897792 6.110156 5.919046 7.109610 43 H 2.833095 3.577471 5.319543 5.504424 6.824485 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668738 13.850003 12.820176 11.500741 33 H 9.647415 10.996070 11.533882 10.819147 9.446570 34 H 8.922539 10.197913 10.571150 9.742742 8.401236 35 H 11.125469 12.142513 12.048407 10.912624 9.775028 36 H 6.239734 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453768 9.565321 8.549967 7.267208 43 H 7.827233 9.079434 9.443449 8.635713 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955308 4.960923 3.559163 0.000000 35 H 13.250300 5.575893 7.023541 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822964 37 H 6.583055 10.696672 7.377571 6.956365 10.033153 38 H 4.568981 12.464718 9.390094 8.838496 11.407175 39 H 2.663520 14.570504 11.726207 11.011597 13.108762 40 H 2.667009 13.134244 11.431817 10.255649 11.027625 41 H 4.587230 10.723899 8.990733 7.845952 8.912963 42 H 10.886413 4.573895 3.830071 4.516609 6.137459 43 H 10.818437 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288180 0.000000 41 H 4.095053 4.776091 4.284039 4.943076 2.476325 42 H 2.679643 7.083291 8.472445 10.382552 8.888097 43 H 3.386476 6.145426 7.774564 9.896358 9.167222 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428236945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075743920 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000059 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2644 2438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000555 -0.000000134 -0.000000121 2 9 -0.000000889 0.000001090 0.000000359 3 9 0.000000529 -0.000000161 0.000000066 4 8 -0.000000908 -0.000000169 -0.000000158 5 1 -0.000000789 0.000000210 -0.000000065 6 7 -0.000001230 -0.000000512 -0.000000463 7 7 -0.000000496 -0.000000567 -0.000000404 8 7 -0.000000652 -0.000000605 -0.000000387 9 7 0.000000337 -0.000000049 -0.000000036 10 7 0.000001880 0.000000185 0.000000478 11 6 -0.000000826 -0.000000460 -0.000000427 12 6 -0.000001147 -0.000000573 -0.000000532 13 6 -0.000000418 -0.000000622 -0.000000347 14 6 -0.000000192 -0.000000043 -0.000000217 15 6 -0.000000300 0.000000126 0.000000118 16 6 -0.000000606 0.000000535 0.000000138 17 6 -0.000000591 0.000000714 0.000000223 18 6 -0.000000113 0.000000868 0.000000395 19 6 0.000000226 0.000000537 0.000000247 20 6 0.000000083 0.000000150 0.000000085 21 6 -0.000000030 -0.000000112 -0.000000138 22 6 -0.000000129 -0.000000011 0.000000055 23 6 -0.000000293 0.000000009 -0.000000083 24 6 0.000000225 -0.000000085 0.000000062 25 6 0.000000540 0.000000008 0.000000127 26 6 0.000000453 -0.000000011 0.000000060 27 6 0.000000765 0.000000020 0.000000193 28 6 0.000001235 0.000000117 0.000000327 29 6 0.000001384 0.000000147 0.000000303 30 6 0.000001027 0.000000077 0.000000229 31 6 0.000001619 0.000000125 0.000000358 32 1 -0.000000820 -0.000000480 -0.000000383 33 1 -0.000001336 -0.000000536 -0.000000526 34 1 -0.000000991 0.000000519 0.000000047 35 1 -0.000000069 0.000001049 0.000000523 36 1 0.000000382 -0.000000132 -0.000000001 37 1 -0.000000458 0.000000019 -0.000000126 38 1 0.000000068 0.000000007 0.000000019 39 1 0.000000692 0.000000053 0.000000151 40 1 0.000001730 0.000000139 0.000000406 41 1 0.000001111 0.000000070 0.000000266 42 1 0.000000010 -0.000000706 -0.000000339 43 1 -0.000000460 -0.000000808 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000027 Search for a local minimum. Step number 51 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -2.50D-11 DEPred=-1.12D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00374 0.00543 0.00673 0.01112 Eigenvalues --- 0.01195 0.01463 0.01527 0.01613 0.01815 Eigenvalues --- 0.01841 0.01876 0.01958 0.02081 0.02117 Eigenvalues --- 0.02123 0.02129 0.02182 0.02189 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02270 Eigenvalues --- 0.02304 0.02357 0.02430 0.02507 0.02533 Eigenvalues --- 0.02608 0.03494 0.04296 0.05363 0.05457 Eigenvalues --- 0.05619 0.06186 0.06372 0.07205 0.07366 Eigenvalues --- 0.08111 0.08176 0.09309 0.12767 0.13154 Eigenvalues --- 0.15485 0.15715 0.15856 0.15891 0.15979 Eigenvalues --- 0.16000 0.16002 0.16011 0.16038 0.16114 Eigenvalues --- 0.16212 0.16462 0.19469 0.21548 0.22059 Eigenvalues --- 0.22863 0.23074 0.23303 0.23545 0.23714 Eigenvalues --- 0.23918 0.24345 0.24794 0.24919 0.24928 Eigenvalues --- 0.25062 0.25533 0.25859 0.26137 0.26451 Eigenvalues --- 0.27601 0.31079 0.32543 0.34209 0.34649 Eigenvalues --- 0.34915 0.35416 0.35534 0.35796 0.35864 Eigenvalues --- 0.35882 0.35938 0.35962 0.36044 0.36214 Eigenvalues --- 0.36437 0.36540 0.37033 0.38630 0.39493 Eigenvalues --- 0.40504 0.41180 0.41669 0.42437 0.42978 Eigenvalues --- 0.43920 0.44680 0.45189 0.46097 0.46255 Eigenvalues --- 0.46747 0.47260 0.47478 0.47606 0.49483 Eigenvalues --- 0.49953 0.51438 0.52292 0.52678 0.53748 Eigenvalues --- 0.53945 0.54410 0.54550 0.55854 0.56986 Eigenvalues --- 0.60953 0.67649 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.31689228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52511 0.47489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 -0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00001 -1.97922 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 -0.00000 -0.00000 -0.00001 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 -0.00003 0.00000 -0.00003 -3.05949 D80 0.08190 -0.00000 -0.00003 0.00000 -0.00003 0.08187 D81 0.09466 -0.00000 -0.00003 0.00000 -0.00003 0.09463 D82 -3.04716 -0.00000 -0.00003 0.00000 -0.00003 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.797790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202202 7.355356 1.467777 3 9 0 3.056416 10.102785 4.835386 4 8 0 2.796160 5.892593 5.092505 5 1 0 1.848817 5.714512 5.058415 6 7 0 4.823083 6.250510 1.485233 7 7 0 4.793584 8.246668 2.542665 8 7 0 4.713247 7.233146 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168761 9.200845 15.905140 11 6 0 4.861750 7.604480 1.395130 12 6 0 4.718896 6.055215 2.782122 13 6 0 4.478858 7.502944 4.825539 14 6 0 2.993712 7.285385 5.184842 15 6 0 2.087087 8.056258 4.170714 16 6 0 1.292216 7.347454 3.270812 17 6 0 0.558518 8.047953 2.330415 18 6 0 0.530560 9.442679 2.312198 19 6 0 1.358795 10.109765 3.179682 20 6 0 2.142546 9.441788 4.068039 21 6 0 2.642664 7.810297 6.510543 22 6 0 2.259807 7.094262 7.630108 23 6 0 1.764499 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071161 6.442373 12.153575 27 6 0 0.701873 6.923080 13.395563 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718255 9.178827 12.516160 30 6 0 1.087130 8.688146 11.278269 31 6 0 0.141118 8.796494 14.864433 32 1 0 4.948567 8.130794 0.459507 33 1 0 4.647512 5.110856 3.293011 34 1 0 1.282536 6.268988 3.235244 35 1 0 -0.184766 9.941781 1.667767 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583610 4.618166 9.986172 38 1 0 1.213185 5.378382 12.028456 39 1 0 0.553277 6.244528 14.222617 40 1 0 0.579329 10.239674 12.664855 41 1 0 1.240806 9.359628 10.446714 42 1 0 4.764462 8.531456 5.012098 43 1 0 5.076211 6.831563 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679870 7 N 6.506840 5.187264 3.423374 4.004129 4.627361 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328706 14.554876 11.565238 11.689669 11.570505 11 C 7.256604 5.070597 4.619103 4.568128 5.105820 12 C 5.615692 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157133 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641083 4.182854 2.858516 2.947241 23 C 1.690541 8.364372 6.603397 4.428986 4.329051 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800060 8.419962 7.289485 7.174666 27 C 6.049220 11.969808 9.430325 8.624889 8.502008 28 C 6.750805 12.172613 9.283894 9.111701 9.004500 29 C 6.299868 11.235616 8.081769 8.380196 8.300458 30 C 4.993850 9.984211 6.884042 6.999970 6.936083 31 C 8.173381 13.478322 10.525548 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049531 33 H 5.087061 5.647034 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631956 37 H 2.421529 9.123836 7.666864 5.200232 5.055204 38 H 4.384649 10.836960 8.801008 7.132857 7.007031 39 H 6.735512 12.825390 10.453323 9.408152 9.270487 40 H 7.131294 11.588988 8.213117 9.008437 8.941287 41 H 4.941494 9.312394 5.944386 6.565593 6.533782 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547982 12.852850 17 C 4.704428 4.245035 4.375070 6.593151 13.642994 18 C 5.412907 4.433614 4.861375 6.833114 13.613068 19 C 5.455849 3.959128 4.426220 6.114042 12.849002 20 C 4.903102 3.283759 3.448182 5.019282 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310493 10.463341 9.483651 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499656 8.764415 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949474 4.088807 3.569098 5.754416 13.085424 35 H 6.223933 5.331306 5.868822 7.741070 14.256649 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881202 7.718654 3.332259 7.688039 38 H 11.178171 10.536914 9.464329 4.064022 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477360 40 H 12.605825 11.144090 10.552572 4.838314 3.483999 41 H 10.139401 8.736984 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034698 6.144088 6.998100 26 C 11.465740 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381335 9.383345 8.532276 9.396847 28 C 12.955015 11.801444 9.641626 8.811633 9.543715 29 C 11.971818 10.977867 8.723323 7.906393 8.531139 30 C 10.634779 9.607630 7.385543 6.537021 7.205313 31 C 14.322269 13.208062 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472691 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774475 38 H 11.460155 9.911751 8.189041 7.324070 8.347385 39 H 13.599883 12.176746 10.261523 9.419155 10.328392 40 H 12.340587 11.502787 9.173379 8.396885 8.898937 41 H 9.905703 9.042246 6.747582 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381132 7.380229 26 C 8.931490 9.966704 10.302757 9.698622 8.690240 27 C 10.150821 11.123102 11.367440 10.721508 9.768425 28 C 10.383597 11.254672 11.328234 10.592517 9.718875 29 C 9.442447 10.249576 10.209098 9.404614 8.571378 30 C 8.121507 8.986288 9.014961 8.226902 7.325933 31 C 11.740391 12.563286 12.574889 11.821203 10.999284 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976626 10.080040 10.554154 10.035338 8.985724 39 H 11.031976 12.028169 12.332346 11.727546 10.764001 40 H 9.855008 10.564315 10.383405 9.518034 8.774140 41 H 7.452855 8.249868 8.165886 7.306598 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333428 6.746657 7.322655 8.772073 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577477 5.319552 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647426 10.996080 11.533887 10.819146 9.446569 34 H 8.922521 10.197896 10.571140 9.742740 8.401236 35 H 11.125439 12.142482 12.048386 10.912616 9.775022 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565325 8.549961 7.267202 43 H 7.827254 9.079453 9.443457 8.635710 7.310726 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955299 4.960929 3.559167 0.000000 35 H 13.250278 5.575901 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583058 10.696674 7.377577 6.956356 10.033139 38 H 4.568980 12.464728 9.390111 8.838471 11.407136 39 H 2.663520 14.570511 11.726221 11.011575 13.108724 40 H 2.667009 13.134236 11.431813 10.255653 11.027626 41 H 4.587230 10.723891 8.990727 7.845961 8.912971 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210446 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472469 10.382571 8.888084 43 H 3.386476 6.145434 7.774596 9.896384 9.167211 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794855 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429685451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077192452 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2271 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2875 2688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000070 -0.000000143 2 9 -0.000000916 0.000001079 0.000000340 3 9 0.000000451 -0.000000168 0.000000006 4 8 -0.000000821 -0.000000100 -0.000000203 5 1 -0.000000863 0.000000224 -0.000000067 6 7 -0.000001254 -0.000000515 -0.000000487 7 7 -0.000000462 -0.000000547 -0.000000361 8 7 -0.000000647 -0.000000595 -0.000000417 9 7 0.000000313 -0.000000075 0.000000078 10 7 0.000001888 0.000000177 0.000000466 11 6 -0.000000841 -0.000000500 -0.000000412 12 6 -0.000001121 -0.000000554 -0.000000488 13 6 -0.000000332 -0.000000596 -0.000000360 14 6 -0.000000390 -0.000000187 -0.000000120 15 6 -0.000000265 0.000000239 0.000000030 16 6 -0.000000635 0.000000500 0.000000113 17 6 -0.000000571 0.000000767 0.000000276 18 6 -0.000000146 0.000000762 0.000000337 19 6 0.000000264 0.000000558 0.000000325 20 6 0.000000183 0.000000166 0.000000142 21 6 0.000000006 -0.000000133 -0.000000025 22 6 -0.000000031 -0.000000065 -0.000000080 23 6 -0.000000286 0.000000004 -0.000000071 24 6 0.000000198 -0.000000008 0.000000030 25 6 0.000000559 0.000000017 0.000000107 26 6 0.000000450 0.000000032 0.000000084 27 6 0.000000794 0.000000055 0.000000179 28 6 0.000001252 0.000000099 0.000000283 29 6 0.000001358 0.000000104 0.000000312 30 6 0.000001011 0.000000052 0.000000239 31 6 0.000001601 0.000000143 0.000000386 32 1 -0.000000819 -0.000000475 -0.000000398 33 1 -0.000001338 -0.000000554 -0.000000537 34 1 -0.000000981 0.000000499 0.000000052 35 1 -0.000000074 0.000001081 0.000000488 36 1 0.000000367 -0.000000145 0.000000001 37 1 -0.000000462 0.000000002 -0.000000105 38 1 0.000000093 -0.000000013 0.000000012 39 1 0.000000704 0.000000054 0.000000165 40 1 0.000001715 0.000000139 0.000000408 41 1 0.000001095 0.000000069 0.000000255 42 1 0.000000006 -0.000000696 -0.000000341 43 1 -0.000000469 -0.000000825 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000013 Search for a local minimum. Step number 52 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= 2.27D-11 DEPred=-8.80D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00365 0.00546 0.00672 0.01105 Eigenvalues --- 0.01193 0.01460 0.01525 0.01613 0.01826 Eigenvalues --- 0.01841 0.01876 0.01954 0.02081 0.02119 Eigenvalues --- 0.02123 0.02147 0.02182 0.02189 0.02214 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02275 Eigenvalues --- 0.02304 0.02356 0.02426 0.02507 0.02532 Eigenvalues --- 0.02610 0.03485 0.04315 0.05360 0.05458 Eigenvalues --- 0.05623 0.06193 0.06362 0.07200 0.07387 Eigenvalues --- 0.08106 0.08164 0.09305 0.12772 0.13157 Eigenvalues --- 0.15488 0.15703 0.15843 0.15887 0.15977 Eigenvalues --- 0.16001 0.16002 0.16010 0.16034 0.16113 Eigenvalues --- 0.16212 0.16486 0.19544 0.21486 0.22060 Eigenvalues --- 0.22832 0.23070 0.23305 0.23533 0.23701 Eigenvalues --- 0.23912 0.24333 0.24782 0.24913 0.24931 Eigenvalues --- 0.25060 0.25528 0.25855 0.26116 0.26357 Eigenvalues --- 0.27601 0.31083 0.32489 0.34189 0.34670 Eigenvalues --- 0.34924 0.35413 0.35528 0.35794 0.35858 Eigenvalues --- 0.35880 0.35942 0.35962 0.36044 0.36216 Eigenvalues --- 0.36440 0.36540 0.37069 0.38534 0.39558 Eigenvalues --- 0.40459 0.41106 0.41667 0.42413 0.42978 Eigenvalues --- 0.43915 0.44700 0.45191 0.46052 0.46228 Eigenvalues --- 0.46765 0.47259 0.47459 0.47616 0.49571 Eigenvalues --- 0.49902 0.51406 0.52296 0.52702 0.53722 Eigenvalues --- 0.53901 0.54460 0.54555 0.55874 0.56988 Eigenvalues --- 0.60993 0.67722 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.61823326D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.92134532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08191 D81 0.09463 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04719 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.629587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202197 7.355373 1.467768 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848804 5.714517 5.058413 6 7 0 4.823080 6.250502 1.485236 7 7 0 4.793589 8.246659 2.542669 8 7 0 4.713245 7.233137 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200841 15.905144 11 6 0 4.861754 7.604472 1.395133 12 6 0 4.718889 6.055207 2.782125 13 6 0 4.478855 7.502936 4.825542 14 6 0 2.993707 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170712 16 6 0 1.292216 7.347463 3.270808 17 6 0 0.558524 8.047965 2.330409 18 6 0 0.530573 9.442692 2.312193 19 6 0 1.358810 10.109774 3.179679 20 6 0 2.142555 9.441792 4.068038 21 6 0 2.642660 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071199 6.442376 12.153585 27 6 0 0.701913 6.923082 13.395573 28 6 0 0.522759 8.296408 13.582289 29 6 0 0.718219 9.178822 12.516153 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141121 8.796492 14.864436 32 1 0 4.948576 8.130786 0.459510 33 1 0 4.647500 5.110848 3.293013 34 1 0 1.282531 6.268997 3.235239 35 1 0 -0.184747 9.941798 1.667759 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213256 5.378389 12.028473 39 1 0 0.553348 6.244532 14.222635 40 1 0 0.579264 10.239666 12.664842 41 1 0 1.240739 9.359623 10.446699 42 1 0 4.764463 8.531447 5.012101 43 1 0 5.076203 6.831552 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145334 5.402284 4.153183 4.679871 7 N 6.506838 5.187262 3.423376 4.004130 4.627361 8 N 5.342677 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614726 4.747002 4.191295 4.212066 10 N 9.328705 14.554885 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619105 4.568129 5.105822 12 C 5.615689 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301077 1.342583 4.091053 4.157133 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814432 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670427 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428985 4.329052 24 C 2.555285 8.505838 6.071005 4.887391 4.827540 25 C 3.984971 9.724768 7.069511 6.342643 6.259059 26 C 4.674701 10.800083 8.419960 7.289485 7.174672 27 C 6.049220 11.969830 9.430324 8.624889 8.502014 28 C 6.750804 12.172622 9.283896 9.111700 9.004500 29 C 6.299867 11.235610 8.081774 8.380195 8.300453 30 C 4.993849 9.984203 6.884046 6.999969 6.936077 31 C 8.173380 13.478331 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159198 5.577372 6.049533 33 H 5.087058 5.647032 5.461673 2.697553 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016445 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123843 7.666864 5.200232 5.055206 38 H 4.384648 10.836995 8.801003 7.132856 7.007042 39 H 6.735512 12.825422 10.453321 9.408152 9.270496 40 H 7.131293 11.588972 8.213124 9.008437 8.941279 41 H 4.941493 9.312372 5.944393 6.565592 6.533771 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969368 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616941 12.003990 16 C 4.105922 3.687595 3.426777 5.547986 12.852855 17 C 4.704426 4.245034 4.375069 6.593156 13.643002 18 C 5.412906 4.433612 4.861374 6.833120 13.613078 19 C 5.455849 3.959127 4.426219 6.114046 12.849011 20 C 4.903103 3.283760 3.448182 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949473 4.088806 3.569097 5.754419 13.085429 35 H 6.223931 5.331304 5.868820 7.741076 14.256662 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242545 8.881200 7.718652 3.332259 7.688036 38 H 11.178160 10.536899 9.464311 4.064020 5.616910 39 H 13.433986 12.586095 11.606015 5.807212 3.477360 40 H 12.605832 11.144102 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078638 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549089 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792673 19 C 4.661734 5.280880 4.386245 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251932 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144088 6.998103 26 C 11.465734 10.063788 8.150897 7.278056 8.207492 27 C 12.719243 11.381327 9.383334 8.532274 9.396854 28 C 12.955015 11.801442 9.641624 8.811633 9.543719 29 C 11.971823 10.977871 8.723330 7.906395 8.531139 30 C 10.634784 9.607634 7.385550 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355553 6.137493 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774478 38 H 11.460144 9.911736 8.189020 7.324065 8.347394 39 H 13.599875 12.176734 10.261508 9.419153 10.328401 40 H 12.340596 11.502795 9.173392 8.396888 8.898934 41 H 9.905713 9.042256 6.747598 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065111 5.450817 4.267667 23 C 6.403467 7.596336 8.192031 7.743262 6.631949 24 C 6.511745 7.600305 7.965225 7.351661 6.274731 25 C 7.810267 8.809574 9.052888 8.381139 7.380232 26 C 8.931504 9.966722 10.302776 9.698635 8.690246 27 C 10.150834 11.123120 11.367459 10.721521 9.768432 28 C 10.383602 11.254680 11.328243 10.592524 9.718879 29 C 9.442444 10.249572 10.209096 9.404615 8.571379 30 C 8.121502 8.986283 9.014957 8.226901 7.325934 31 C 11.740397 12.563294 12.574898 11.821211 10.999289 32 H 4.678244 4.772806 4.967120 4.919567 4.755415 33 H 4.032477 5.125718 6.056068 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451329 9.125504 8.748519 7.655330 38 H 8.976647 10.080068 10.554180 10.035355 8.985732 39 H 11.031994 12.028194 12.332372 11.727563 10.764009 40 H 9.854999 10.564303 10.383395 9.518029 8.774139 41 H 7.452841 8.249850 8.165870 7.306589 6.442619 42 H 4.060840 5.011502 5.103498 4.177004 2.931619 43 H 4.391983 5.617631 6.104351 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322651 8.772070 34 H 3.866934 4.577225 6.213448 6.550997 7.915314 35 H 5.999174 7.045131 9.116281 8.855921 9.879662 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109613 43 H 2.833096 3.577474 5.319547 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820177 11.500742 33 H 9.647416 10.996071 11.533884 10.819149 9.446572 34 H 8.922535 10.197909 10.571144 9.742736 8.401230 35 H 11.125462 12.142506 12.048398 10.912614 9.775018 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565324 8.549970 7.267212 43 H 7.827236 9.079436 9.443453 8.635718 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955303 4.960929 3.559166 0.000000 35 H 13.250291 5.575899 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696673 7.377574 6.956360 10.033147 38 H 4.568981 12.464719 9.390095 8.838492 11.407170 39 H 2.663520 14.570504 11.726208 11.011593 13.108756 40 H 2.667009 13.134245 11.431820 10.255643 11.027614 41 H 4.587230 10.723900 8.990736 7.845946 8.912952 42 H 10.886415 4.573895 3.830071 4.516611 6.137459 43 H 10.818440 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472445 10.382553 8.888101 43 H 3.386476 6.145430 7.774565 9.896360 9.167228 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428845860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076352855 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2892 913. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000580 -0.000000072 -0.000000137 2 9 -0.000000907 0.000001083 0.000000351 3 9 0.000000489 -0.000000143 0.000000032 4 8 -0.000000801 -0.000000057 -0.000000198 5 1 -0.000000894 0.000000199 -0.000000076 6 7 -0.000001258 -0.000000481 -0.000000501 7 7 -0.000000465 -0.000000575 -0.000000365 8 7 -0.000000637 -0.000000577 -0.000000414 9 7 0.000000324 0.000000006 0.000000009 10 7 0.000001895 0.000000173 0.000000448 11 6 -0.000000844 -0.000000511 -0.000000423 12 6 -0.000001115 -0.000000545 -0.000000473 13 6 -0.000000368 -0.000000597 -0.000000367 14 6 -0.000000321 -0.000000138 -0.000000185 15 6 -0.000000291 0.000000137 0.000000052 16 6 -0.000000624 0.000000500 0.000000136 17 6 -0.000000541 0.000000826 0.000000282 18 6 -0.000000098 0.000000843 0.000000396 19 6 0.000000163 0.000000426 0.000000220 20 6 0.000000127 0.000000203 0.000000110 21 6 0.000000014 -0.000000098 -0.000000111 22 6 -0.000000071 -0.000000115 -0.000000001 23 6 -0.000000272 -0.000000057 -0.000000075 24 6 0.000000203 -0.000000046 0.000000040 25 6 0.000000546 0.000000032 0.000000129 26 6 0.000000436 0.000000001 0.000000110 27 6 0.000000775 0.000000046 0.000000183 28 6 0.000001247 0.000000107 0.000000309 29 6 0.000001374 0.000000117 0.000000327 30 6 0.000001027 0.000000087 0.000000229 31 6 0.000001594 0.000000143 0.000000393 32 1 -0.000000821 -0.000000480 -0.000000388 33 1 -0.000001332 -0.000000563 -0.000000534 34 1 -0.000000983 0.000000512 0.000000049 35 1 -0.000000048 0.000001052 0.000000530 36 1 0.000000367 -0.000000130 0.000000008 37 1 -0.000000463 -0.000000013 -0.000000096 38 1 0.000000076 -0.000000020 0.000000008 39 1 0.000000693 0.000000050 0.000000161 40 1 0.000001725 0.000000147 0.000000408 41 1 0.000001109 0.000000074 0.000000253 42 1 0.000000010 -0.000000713 -0.000000337 43 1 -0.000000463 -0.000000832 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 Search for a local minimum. Step number 53 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -3.50D-11 DEPred=-2.63D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00391 0.00552 0.00679 0.01109 Eigenvalues --- 0.01197 0.01460 0.01520 0.01613 0.01810 Eigenvalues --- 0.01841 0.01876 0.01956 0.02081 0.02118 Eigenvalues --- 0.02123 0.02137 0.02182 0.02189 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02273 Eigenvalues --- 0.02304 0.02356 0.02427 0.02508 0.02532 Eigenvalues --- 0.02608 0.03475 0.04309 0.05361 0.05458 Eigenvalues --- 0.05624 0.06198 0.06374 0.07220 0.07407 Eigenvalues --- 0.08107 0.08167 0.09306 0.12772 0.13161 Eigenvalues --- 0.15488 0.15708 0.15844 0.15883 0.15979 Eigenvalues --- 0.16001 0.16002 0.16010 0.16033 0.16114 Eigenvalues --- 0.16217 0.16486 0.19548 0.21491 0.22059 Eigenvalues --- 0.22823 0.23067 0.23304 0.23520 0.23694 Eigenvalues --- 0.23912 0.24339 0.24776 0.24912 0.24931 Eigenvalues --- 0.25061 0.25534 0.25854 0.26117 0.26340 Eigenvalues --- 0.27608 0.31073 0.32493 0.34188 0.34672 Eigenvalues --- 0.34922 0.35414 0.35525 0.35791 0.35855 Eigenvalues --- 0.35880 0.35945 0.35964 0.36045 0.36215 Eigenvalues --- 0.36442 0.36542 0.37038 0.38501 0.39536 Eigenvalues --- 0.40444 0.41092 0.41671 0.42406 0.42979 Eigenvalues --- 0.43912 0.44693 0.45190 0.46038 0.46224 Eigenvalues --- 0.46760 0.47258 0.47449 0.47611 0.49550 Eigenvalues --- 0.49914 0.51414 0.52297 0.52696 0.53665 Eigenvalues --- 0.53876 0.54473 0.54550 0.55878 0.56989 Eigenvalues --- 0.60968 0.67728 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.74201190D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.01601098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.688316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329646 7.763651 2 9 0 -0.202199 7.355342 1.467773 3 9 0 3.056403 10.102787 4.835385 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058416 6 7 0 4.823087 6.250516 1.485235 7 7 0 4.793580 8.246675 2.542665 8 7 0 4.713247 7.233153 3.432939 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168758 9.200847 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718901 6.055222 2.782124 13 6 0 4.478856 7.502951 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292217 7.347447 3.270810 17 6 0 0.558517 8.047942 2.330411 18 6 0 0.530552 9.442669 2.312194 19 6 0 1.358784 10.109759 3.179679 20 6 0 2.142537 9.441785 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259808 7.094262 7.630109 23 6 0 1.764507 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071131 6.442370 12.153569 27 6 0 0.701844 6.923078 13.395556 28 6 0 0.522759 8.296411 13.582287 29 6 0 0.718287 9.178829 12.516168 30 6 0 1.087161 8.688148 11.278277 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948564 8.130799 0.459507 33 1 0 4.647521 5.110863 3.293014 34 1 0 1.282542 6.268981 3.235242 35 1 0 -0.184774 9.941767 1.667762 36 1 0 2.662065 8.883323 6.635868 37 1 0 1.583624 4.618165 9.986174 38 1 0 1.213129 5.378376 12.028444 39 1 0 0.553224 6.244523 14.222604 40 1 0 0.579385 10.239679 12.664869 41 1 0 1.240860 9.359633 10.446728 42 1 0 4.764456 8.531465 5.012098 43 1 0 5.076211 6.831573 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145333 5.402284 4.153183 4.679870 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328707 14.554883 11.565235 11.689670 11.570506 11 C 7.256604 5.070593 4.619105 4.568128 5.105820 12 C 5.615691 5.256906 4.833484 3.010187 3.678987 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774352 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603396 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724764 7.069509 6.342644 6.259059 26 C 4.674702 10.800052 8.419962 7.289486 7.174662 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172619 9.283892 9.111701 9.004501 29 C 6.299868 11.235633 8.081765 8.380196 8.300463 30 C 4.993850 9.984229 6.884038 6.999970 6.936088 31 C 8.173382 13.478328 10.525545 10.534348 10.419830 32 H 8.281715 5.305496 5.159197 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123841 7.666863 5.200232 5.055205 38 H 4.384649 10.836942 8.801012 7.132857 7.007023 39 H 6.735513 12.825377 10.453324 9.408152 9.270481 40 H 7.131295 11.589014 8.213110 9.008438 8.941295 41 H 4.941495 9.312424 5.944379 6.565594 6.533792 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969371 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003987 16 C 4.105921 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375069 6.593154 13.642998 18 C 5.412906 4.433613 4.861375 6.833117 13.613071 19 C 5.455850 3.959128 4.426221 6.114043 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000661 11.837045 11.031772 5.046299 2.586861 29 C 12.128722 10.814235 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949471 4.088804 3.569096 5.754419 13.085429 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697102 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178178 10.536923 9.464339 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477361 40 H 12.605818 11.144080 10.552561 4.838313 3.483999 41 H 10.139394 8.736973 8.110032 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976771 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560171 3.594814 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144089 6.998101 26 C 11.465744 10.063800 8.150915 7.278059 8.207483 27 C 12.719250 11.381338 9.383349 8.532277 9.396846 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971813 10.977862 8.723314 7.906392 8.531143 30 C 10.634774 9.607624 7.385533 6.537020 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987079 6.583047 5.670557 6.774476 38 H 11.460163 9.911759 8.189054 7.324073 8.347381 39 H 13.599888 12.176751 10.261532 9.419157 10.328389 40 H 12.340579 11.502779 9.173366 8.396882 8.898943 41 H 9.905694 9.042237 6.747565 5.921353 6.465543 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192026 7.743258 6.631946 24 C 6.511743 7.600302 7.965221 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381134 7.380229 26 C 8.931486 9.966697 10.302750 9.698617 8.690237 27 C 10.150818 11.123097 11.367435 10.721504 9.768423 28 C 10.383600 11.254676 11.328237 10.592518 9.718875 29 C 9.442458 10.249589 10.209111 9.404621 8.571380 30 C 8.121518 8.986302 9.014974 8.226910 7.325937 31 C 11.740395 12.563290 12.574892 11.821204 10.999284 32 H 4.678241 4.772804 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451326 9.125500 8.748516 7.655328 38 H 8.976616 10.080026 10.554140 10.035329 8.985720 39 H 11.031969 12.028158 12.332336 11.727539 10.763997 40 H 9.855023 10.564335 10.383424 9.518045 8.774144 41 H 7.452873 8.249892 8.165908 7.306613 6.442629 42 H 4.060841 5.011503 5.103500 4.177006 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915313 35 H 5.999173 7.045129 9.116275 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897793 6.110160 5.919050 7.109614 43 H 2.833096 3.577475 5.319551 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647430 10.996083 11.533886 10.819141 9.446564 34 H 8.922517 10.197893 10.571144 9.742751 8.401247 35 H 11.125431 12.142476 12.048390 10.912631 9.775038 36 H 6.239739 7.306053 7.292039 6.200284 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453787 9.565322 8.549950 7.267190 43 H 7.827263 9.079460 9.443454 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250283 5.575899 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377575 6.956359 10.033143 38 H 4.568980 12.464734 9.390119 8.838461 11.407120 39 H 2.663520 14.570515 11.726227 11.011568 13.108711 40 H 2.667009 13.134229 11.431805 10.255669 11.027650 41 H 4.587230 10.723884 8.990718 7.845979 8.912999 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083294 8.472485 10.382582 8.888066 43 H 3.386476 6.145432 7.774615 9.896396 9.167192 41 42 43 41 H 0.000000 42 H 6.529685 0.000000 43 H 6.794832 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429431978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076938970 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000057 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2050 1758. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000533 -0.000000140 -0.000000381 2 9 -0.000000863 0.000001162 0.000000430 3 9 0.000000388 -0.000000237 -0.000000072 4 8 -0.000000825 -0.000000114 -0.000000199 5 1 -0.000000854 0.000000234 -0.000000053 6 7 -0.000001320 -0.000000508 -0.000000448 7 7 -0.000000469 -0.000000533 -0.000000393 8 7 -0.000000680 -0.000000577 -0.000000391 9 7 0.000000296 0.000000139 0.000000097 10 7 0.000001862 0.000000201 0.000000530 11 6 -0.000000797 -0.000000500 -0.000000400 12 6 -0.000001057 -0.000000579 -0.000000556 13 6 -0.000000357 -0.000000606 -0.000000404 14 6 -0.000000240 -0.000000266 -0.000000242 15 6 -0.000000396 0.000000541 -0.000000075 16 6 -0.000000710 0.000000459 0.000000093 17 6 -0.000000544 0.000000808 0.000000230 18 6 0.000000076 0.000001198 0.000000568 19 6 0.000000292 -0.000000486 0.000000365 20 6 -0.000000004 0.000000610 -0.000000052 21 6 0.000000053 -0.000000071 -0.000000140 22 6 -0.000000051 -0.000000140 -0.000000073 23 6 -0.000000319 -0.000000030 0.000000109 24 6 0.000000142 -0.000000101 0.000000131 25 6 0.000000569 0.000000033 0.000000111 26 6 0.000000434 0.000000023 0.000000146 27 6 0.000000802 0.000000080 0.000000205 28 6 0.000001230 0.000000138 0.000000328 29 6 0.000001336 0.000000079 0.000000325 30 6 0.000000996 0.000000106 0.000000275 31 6 0.000001646 0.000000097 0.000000272 32 1 -0.000000824 -0.000000486 -0.000000368 33 1 -0.000001340 -0.000000553 -0.000000534 34 1 -0.000000970 0.000000502 0.000000051 35 1 -0.000000035 0.000001002 0.000000541 36 1 0.000000379 -0.000000060 0.000000015 37 1 -0.000000485 -0.000000097 -0.000000034 38 1 0.000000117 -0.000000062 -0.000000000 39 1 0.000000711 0.000000049 0.000000168 40 1 0.000001710 0.000000134 0.000000403 41 1 0.000001092 0.000000082 0.000000217 42 1 0.000000001 -0.000000693 -0.000000330 43 1 -0.000000459 -0.000000837 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000079 Search for a local minimum. Step number 54 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 3.46D-11 DEPred=-7.69D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00333 0.00556 0.00662 0.01096 Eigenvalues --- 0.01193 0.01456 0.01526 0.01612 0.01821 Eigenvalues --- 0.01841 0.01875 0.01959 0.02081 0.02119 Eigenvalues --- 0.02123 0.02147 0.02182 0.02189 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02278 Eigenvalues --- 0.02304 0.02355 0.02428 0.02508 0.02532 Eigenvalues --- 0.02607 0.03487 0.04310 0.05356 0.05461 Eigenvalues --- 0.05618 0.06124 0.06363 0.07186 0.07379 Eigenvalues --- 0.08098 0.08149 0.09305 0.12794 0.13174 Eigenvalues --- 0.15358 0.15712 0.15836 0.15890 0.15977 Eigenvalues --- 0.16000 0.16001 0.16010 0.16031 0.16107 Eigenvalues --- 0.16219 0.16453 0.19465 0.21448 0.22057 Eigenvalues --- 0.22851 0.23076 0.23301 0.23496 0.23685 Eigenvalues --- 0.23913 0.24350 0.24772 0.24912 0.24927 Eigenvalues --- 0.25062 0.25533 0.25856 0.26122 0.26417 Eigenvalues --- 0.27603 0.31051 0.32607 0.34208 0.34700 Eigenvalues --- 0.34919 0.35418 0.35528 0.35788 0.35854 Eigenvalues --- 0.35880 0.35947 0.35962 0.36045 0.36222 Eigenvalues --- 0.36440 0.36533 0.36987 0.38532 0.39505 Eigenvalues --- 0.40384 0.41101 0.41659 0.42417 0.42979 Eigenvalues --- 0.43931 0.44603 0.45186 0.46065 0.46249 Eigenvalues --- 0.46746 0.47249 0.47411 0.47598 0.49459 Eigenvalues --- 0.50104 0.51578 0.52330 0.52749 0.53448 Eigenvalues --- 0.53883 0.54453 0.54535 0.55914 0.56995 Eigenvalues --- 0.60945 0.67731 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.94638301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15992793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 -0.00000 0.00000 -0.00001 -0.00001 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00001 0.00001 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00001 0.00001 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00589 D79 -3.05952 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00007 0.00007 0.08191 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.570919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230119 5.329646 7.763647 2 9 0 -0.202190 7.355376 1.467758 3 9 0 3.056423 10.102786 4.835388 4 8 0 2.796142 5.892594 5.092502 5 1 0 1.848797 5.714519 5.058413 6 7 0 4.823078 6.250501 1.485239 7 7 0 4.793590 8.246658 2.542672 8 7 0 4.713245 7.233136 3.432944 9 7 0 1.924705 7.702227 8.771195 10 7 0 -0.168753 9.200841 15.905147 11 6 0 4.861754 7.604471 1.395136 12 6 0 4.718887 6.055206 2.782127 13 6 0 4.478851 7.502934 4.825544 14 6 0 2.993703 7.285385 5.184841 15 6 0 2.087087 8.056264 4.170709 16 6 0 1.292217 7.347465 3.270802 17 6 0 0.558529 8.047968 2.330400 18 6 0 0.530580 9.442694 2.312184 19 6 0 1.358813 10.109774 3.179673 20 6 0 2.142555 9.441794 4.068035 21 6 0 2.642656 7.810297 6.510543 22 6 0 2.259798 7.094262 7.630108 23 6 0 1.764490 5.490335 9.380836 24 6 0 1.654687 6.828315 9.751698 25 6 0 1.266120 7.316116 11.080970 26 6 0 1.071208 6.442376 12.153589 27 6 0 0.701922 6.923082 13.395578 28 6 0 0.522761 8.296408 13.582291 29 6 0 0.718213 9.178821 12.516153 30 6 0 1.087087 8.688141 11.278261 31 6 0 0.141124 8.796491 14.864439 32 1 0 4.948576 8.130784 0.459513 33 1 0 4.647497 5.110846 3.293015 34 1 0 1.282533 6.268999 3.235234 35 1 0 -0.184738 9.941802 1.667747 36 1 0 2.662067 8.883322 6.635870 37 1 0 1.583596 4.618166 9.986171 38 1 0 1.213271 5.378389 12.028478 39 1 0 0.553363 6.244532 14.222641 40 1 0 0.579253 10.239664 12.664841 41 1 0 1.240727 9.359621 10.446697 42 1 0 4.764461 8.531446 5.012105 43 1 0 5.076197 6.831550 5.439864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046838 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787886 4.926307 4.226058 0.000000 5 H 2.758953 4.448794 4.556861 0.964539 0.000000 6 N 6.854912 5.145326 5.402284 4.153181 4.679871 7 N 6.506837 5.187257 3.423376 4.004129 4.627362 8 N 5.342675 5.295130 3.598166 2.868182 3.626762 9 N 2.595683 7.614735 4.747004 4.191295 4.212065 10 N 9.328706 14.554898 11.565242 11.689670 11.570504 11 C 7.256601 5.070587 4.619105 4.568127 5.105822 12 C 5.615687 5.256901 4.833485 3.010186 3.678989 13 C 4.290970 5.762695 2.963550 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512661 3.610814 2.360013 2.456406 2.515665 16 C 5.013672 2.341855 3.626588 2.774352 2.484320 17 C 6.301083 1.342583 4.091053 4.157133 3.814686 18 C 7.037333 2.367890 3.630725 5.046400 4.814433 19 C 6.679941 3.599179 2.371354 4.848652 4.804998 20 C 5.529464 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807735 2.869295 2.389975 2.670426 22 C 1.769911 6.641094 4.182856 2.858516 2.947240 23 C 1.690542 8.364389 6.603400 4.428987 4.329053 24 C 2.555285 8.505848 6.071007 4.887392 4.827540 25 C 3.984971 9.724779 7.069513 6.342644 6.259059 26 C 4.674702 10.800098 8.419962 7.289487 7.174674 27 C 6.049221 11.969845 9.430325 8.624890 8.502015 28 C 6.750805 12.172634 9.283898 9.111701 9.004500 29 C 6.299867 11.235619 8.081775 8.380195 8.300452 30 C 4.993849 9.984211 6.884048 6.999969 6.936075 31 C 8.173381 13.478343 10.525551 10.534348 10.419829 32 H 8.281712 5.305489 5.159197 5.577370 6.049533 33 H 5.087056 5.647029 5.461675 2.697554 3.363595 34 H 4.720893 2.551193 4.517201 2.425312 1.987986 35 H 8.016452 2.594204 4.534863 6.083639 5.788073 36 H 3.753275 6.103111 2.210055 3.368147 3.631954 37 H 2.421530 9.123854 7.666867 5.200234 5.055207 38 H 4.384649 10.837012 8.801005 7.132858 7.007046 39 H 6.735513 12.825439 10.453322 9.408154 9.270498 40 H 7.131293 11.588979 8.213126 9.008437 8.941276 41 H 4.941493 9.312377 5.944395 6.565592 6.533768 42 H 4.923961 6.213948 2.327602 3.293065 4.054419 43 H 3.969363 6.626718 3.891769 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040937 0.000000 10 N 15.542092 14.286043 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440038 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583953 2.421506 1.437730 4.704417 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237709 3.164161 2.849306 4.616945 12.003995 16 C 4.105916 3.687591 3.426775 5.547992 12.852863 17 C 4.704419 4.245029 4.375067 6.593164 13.643012 18 C 5.412899 4.433608 4.861372 6.833128 13.613089 19 C 5.455843 3.959123 4.426217 6.114052 12.849019 20 C 4.903100 3.283758 3.448181 5.019289 12.063060 21 C 5.695691 4.534416 3.753941 2.374380 9.904353 22 C 6.711315 5.799148 4.863627 1.335660 8.877601 23 C 8.501368 7.970774 6.863667 2.299955 7.750607 24 C 8.871692 7.989648 7.031736 1.340902 6.842422 25 C 10.289099 9.285014 8.389390 2.432669 5.374358 26 C 11.310484 10.463331 9.483638 3.708945 4.818798 27 C 12.621112 11.673867 10.744343 4.846357 3.499171 28 C 13.000659 11.837045 11.031770 5.046300 2.586861 29 C 12.128728 10.814248 10.111907 4.202459 3.503208 30 C 10.761181 9.499663 8.764420 2.821172 4.821624 31 C 14.401588 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949467 4.088802 3.569094 5.754424 13.085435 35 H 6.223924 5.331299 5.868817 7.741086 14.256676 36 H 6.175007 4.658648 4.145983 2.549177 9.697105 37 H 9.242544 8.881199 7.718650 3.332259 7.688036 38 H 11.178157 10.536896 9.464308 4.064020 5.616910 39 H 13.433983 12.586092 11.606012 5.807212 3.477361 40 H 12.605831 11.144102 10.552584 4.838317 3.483999 41 H 10.139408 8.736998 8.110059 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976771 43 H 4.005090 3.236684 2.078638 4.667735 11.943416 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543402 0.000000 15 C 3.950531 3.585913 2.540772 1.563544 0.000000 16 C 4.040515 3.694699 3.549088 2.561728 1.394291 17 C 4.425963 4.635055 4.678860 3.828764 2.392340 18 C 4.793653 5.407203 5.066409 4.355815 2.792672 19 C 4.661728 5.280877 4.386244 3.830239 2.393624 20 C 4.232515 4.445225 3.129101 2.573287 1.390435 21 C 5.579798 4.614344 2.511037 1.468419 2.417433 22 C 6.775349 5.534408 3.599554 2.560171 3.594818 23 C 8.822358 7.251930 5.671772 4.726472 5.816655 24 C 8.984421 7.652577 5.718217 4.781010 5.730817 25 C 10.335720 9.076469 7.034693 6.144089 6.998108 26 C 11.465732 10.063785 8.150893 7.278056 8.207498 27 C 12.719241 11.381324 9.383331 8.532275 9.396860 28 C 12.955014 11.801441 9.641621 8.811634 9.543724 29 C 11.971822 10.977870 8.723329 7.906396 8.531142 30 C 10.634783 9.607633 7.385549 6.537024 7.205315 31 C 14.322268 13.208058 11.012201 10.203688 10.894519 32 H 1.077003 3.123351 4.435884 5.183142 4.686859 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240314 3.472686 3.777319 2.786057 2.171806 35 H 5.568169 6.355549 6.137493 5.434058 3.870563 36 H 5.825751 5.203853 2.912637 2.183774 2.663014 37 H 9.667999 7.987076 6.583044 5.670558 6.774483 38 H 11.460141 9.911732 8.189015 7.324066 8.347401 39 H 13.599873 12.176731 10.261504 9.419154 10.328408 40 H 12.340595 11.502795 9.173392 8.396888 8.898937 41 H 9.905712 9.042256 6.747599 5.921360 6.465531 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764614 2.369126 1.372408 0.000000 20 C 2.396845 2.733361 2.383586 1.360013 0.000000 21 C 3.540313 4.676929 4.975119 4.246238 2.979551 22 C 4.472568 5.647191 6.065117 5.450821 4.267671 23 C 6.403474 7.596345 8.192040 7.743268 6.631953 24 C 6.511752 7.600314 7.965235 7.351668 6.274736 25 C 7.810275 8.809584 9.052899 8.381146 7.380237 26 C 8.931514 9.966735 10.302789 9.698644 8.690252 27 C 10.150844 11.123133 11.367472 10.721530 9.768438 28 C 10.383610 11.254690 11.328255 10.592532 9.718884 29 C 9.442450 10.249580 10.209106 9.404622 8.571383 30 C 8.121508 8.986290 9.014965 8.226907 7.325938 31 C 11.740404 12.563305 12.574910 11.821219 10.999294 32 H 4.678237 4.772797 4.967111 4.919560 4.755411 33 H 4.032475 5.125716 6.056067 5.984777 5.062854 34 H 1.079096 2.123119 3.389660 3.841934 3.391139 35 H 3.388475 2.139664 1.084475 2.167183 3.380485 36 H 3.944493 4.864129 4.852875 3.892037 2.678723 37 H 7.254664 8.451339 9.125514 8.748525 7.655335 38 H 8.976658 10.080082 10.554195 10.035364 8.985738 39 H 11.032005 12.028208 12.332386 11.727573 10.764015 40 H 9.855003 10.564309 10.383402 9.518035 8.774143 41 H 7.452844 8.249855 8.165875 7.306594 6.442622 42 H 4.060840 5.011501 5.103498 4.177004 2.931619 43 H 4.391981 5.617629 6.104351 5.447399 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012505 2.501695 1.397113 27 C 7.208141 5.974690 4.393173 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952761 3.747542 2.414461 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483436 7.727958 9.833635 9.944387 11.271181 33 H 4.653913 5.333424 6.746651 7.322649 8.772068 34 H 3.866935 4.577229 6.213455 6.551003 7.915321 35 H 5.999178 7.045139 9.116292 8.855933 9.879675 36 H 1.080493 2.085921 4.455653 3.866038 4.915661 37 H 4.836455 3.484155 1.076955 2.223689 2.928876 38 H 6.197171 4.835815 2.706730 2.735116 2.157626 39 H 8.142064 6.862613 5.047645 4.641449 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897791 6.110154 5.919045 7.109609 43 H 2.833095 3.577470 5.319541 5.504422 6.824484 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668737 13.850003 12.820177 11.500742 33 H 9.647413 10.996069 11.533882 10.819148 9.446571 34 H 8.922544 10.197918 10.571151 9.742740 8.401234 35 H 11.125478 12.142522 12.048412 10.912625 9.775028 36 H 6.239734 7.306049 7.292041 6.200292 4.906165 37 H 2.878886 4.208805 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377273 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306933 9.453765 9.565320 8.549968 7.267211 43 H 7.827229 9.079430 9.443448 8.635716 7.310733 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955310 4.960922 3.559163 0.000000 35 H 13.250305 5.575888 7.023540 4.254336 0.000000 36 H 8.606511 6.628863 5.417396 4.505788 5.822965 37 H 6.583055 10.696672 7.377571 6.956367 10.033159 38 H 4.568981 12.464716 9.390091 8.838503 11.407187 39 H 2.663520 14.570502 11.726205 11.011603 13.108774 40 H 2.667009 13.134245 11.431819 10.255646 11.027623 41 H 4.587230 10.723900 8.990736 7.845948 8.912959 42 H 10.886412 4.573895 3.830072 4.516609 6.137458 43 H 10.818436 5.148610 2.784522 4.423658 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653399 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679644 7.083290 8.472439 10.382547 8.888101 43 H 3.386477 6.145425 7.774556 9.896353 9.167227 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367604 0.0584596 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427651498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075158451 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2355 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2425 2202. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000109 -0.000000031 2 9 -0.000000901 0.000001066 0.000000344 3 9 0.000000673 -0.000000052 0.000000212 4 8 -0.000000995 -0.000000150 -0.000000146 5 1 -0.000000708 0.000000207 -0.000000075 6 7 -0.000001249 -0.000000520 -0.000000473 7 7 -0.000000482 -0.000000570 -0.000000380 8 7 -0.000000696 -0.000000593 -0.000000387 9 7 0.000000351 -0.000000166 -0.000000103 10 7 0.000001886 0.000000172 0.000000449 11 6 -0.000000812 -0.000000487 -0.000000439 12 6 -0.000001108 -0.000000572 -0.000000541 13 6 -0.000000429 -0.000000631 -0.000000304 14 6 -0.000000154 -0.000000021 -0.000000199 15 6 -0.000000246 -0.000000092 0.000000236 16 6 -0.000000594 0.000000542 0.000000145 17 6 -0.000000598 0.000000626 0.000000212 18 6 -0.000000237 0.000000689 0.000000262 19 6 0.000000220 0.000001114 0.000000215 20 6 0.000000054 -0.000000112 0.000000088 21 6 -0.000000100 -0.000000124 -0.000000004 22 6 -0.000000129 0.000000081 0.000000049 23 6 -0.000000278 0.000000013 -0.000000124 24 6 0.000000256 -0.000000039 -0.000000073 25 6 0.000000533 -0.000000011 0.000000157 26 6 0.000000456 -0.000000027 0.000000061 27 6 0.000000759 0.000000025 0.000000195 28 6 0.000001228 0.000000112 0.000000343 29 6 0.000001386 0.000000144 0.000000307 30 6 0.000001028 0.000000102 0.000000224 31 6 0.000001631 0.000000119 0.000000345 32 1 -0.000000823 -0.000000473 -0.000000386 33 1 -0.000001338 -0.000000516 -0.000000532 34 1 -0.000000995 0.000000548 0.000000048 35 1 -0.000000099 0.000001071 0.000000504 36 1 0.000000395 -0.000000202 -0.000000021 37 1 -0.000000441 0.000000079 -0.000000164 38 1 0.000000060 0.000000045 0.000000023 39 1 0.000000694 0.000000066 0.000000129 40 1 0.000001736 0.000000121 0.000000401 41 1 0.000001110 0.000000047 0.000000291 42 1 0.000000014 -0.000000739 -0.000000351 43 1 -0.000000478 -0.000000783 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000065 Search for a local minimum. Step number 55 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.36D-12 DEPred=-1.57D-11 R= 8.68D-02 Trust test= 8.68D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00376 0.00541 0.00676 0.01111 Eigenvalues --- 0.01197 0.01460 0.01526 0.01613 0.01814 Eigenvalues --- 0.01841 0.01876 0.01962 0.02083 0.02117 Eigenvalues --- 0.02123 0.02131 0.02182 0.02189 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02275 Eigenvalues --- 0.02304 0.02357 0.02432 0.02507 0.02532 Eigenvalues --- 0.02604 0.03506 0.04314 0.05375 0.05462 Eigenvalues --- 0.05622 0.06188 0.06372 0.07218 0.07373 Eigenvalues --- 0.08112 0.08176 0.09308 0.12771 0.13154 Eigenvalues --- 0.15470 0.15705 0.15861 0.15889 0.15981 Eigenvalues --- 0.16000 0.16002 0.16010 0.16035 0.16112 Eigenvalues --- 0.16207 0.16462 0.19483 0.21540 0.22059 Eigenvalues --- 0.22862 0.23078 0.23301 0.23513 0.23689 Eigenvalues --- 0.23920 0.24341 0.24797 0.24917 0.24929 Eigenvalues --- 0.25063 0.25568 0.25857 0.26142 0.26428 Eigenvalues --- 0.27617 0.31181 0.32605 0.34205 0.34651 Eigenvalues --- 0.34918 0.35415 0.35534 0.35794 0.35860 Eigenvalues --- 0.35881 0.35949 0.35963 0.36043 0.36217 Eigenvalues --- 0.36444 0.36547 0.37050 0.38698 0.39496 Eigenvalues --- 0.40475 0.41162 0.41679 0.42426 0.42982 Eigenvalues --- 0.43890 0.44680 0.45231 0.46101 0.46261 Eigenvalues --- 0.46742 0.47257 0.47490 0.47637 0.49466 Eigenvalues --- 0.50054 0.51566 0.52311 0.52723 0.53657 Eigenvalues --- 0.53900 0.54458 0.54553 0.55886 0.56999 Eigenvalues --- 0.60955 0.67644 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.04126905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51149 0.48851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 -0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 -0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 0.00000 -0.00000 2.10259 A73 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 -0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 -0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 -0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08882 -0.00000 -0.00000 -0.00000 -0.00001 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00001 -1.97922 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00001 1.18592 D49 2.20991 -0.00000 -0.00000 -0.00000 -0.00001 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00001 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 -0.00003 0.00000 -0.00003 -3.05948 D80 0.08191 -0.00000 -0.00003 0.00000 -0.00003 0.08188 D81 0.09467 -0.00000 -0.00004 0.00000 -0.00004 0.09463 D82 -3.04715 -0.00000 -0.00003 0.00000 -0.00003 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.355258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202204 7.355360 1.467779 3 9 0 3.056421 10.102784 4.835385 4 8 0 2.796160 5.892593 5.092504 5 1 0 1.848816 5.714512 5.058417 6 7 0 4.823081 6.250510 1.485232 7 7 0 4.793584 8.246667 2.542665 8 7 0 4.713247 7.233144 3.432937 9 7 0 1.924710 7.702226 8.771194 10 7 0 -0.168763 9.200845 15.905140 11 6 0 4.861749 7.604480 1.395130 12 6 0 4.718895 6.055214 2.782121 13 6 0 4.478859 7.502942 4.825539 14 6 0 2.993713 7.285384 5.184842 15 6 0 2.087088 8.056259 4.170715 16 6 0 1.292215 7.347456 3.270813 17 6 0 0.558518 8.047955 2.330416 18 6 0 0.530562 9.442682 2.312199 19 6 0 1.358799 10.109765 3.179682 20 6 0 2.142550 9.441788 4.068039 21 6 0 2.642666 7.810297 6.510544 22 6 0 2.259807 7.094262 7.630108 23 6 0 1.764498 5.490335 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071167 6.442374 12.153577 27 6 0 0.701879 6.923081 13.395564 28 6 0 0.522756 8.296410 13.582286 29 6 0 0.718247 9.178826 12.516158 30 6 0 1.087123 8.688145 11.278267 31 6 0 0.141116 8.796495 14.864432 32 1 0 4.948566 8.130794 0.459506 33 1 0 4.647511 5.110855 3.293009 34 1 0 1.282534 6.268990 3.235245 35 1 0 -0.184764 9.941785 1.667769 36 1 0 2.662075 8.883321 6.635869 37 1 0 1.583607 4.618166 9.986171 38 1 0 1.213197 5.378383 12.028460 39 1 0 0.553288 6.244529 14.222620 40 1 0 0.579316 10.239673 12.664852 41 1 0 1.240794 9.359627 10.446710 42 1 0 4.764464 8.531454 5.012098 43 1 0 5.076211 6.831560 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660418 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145336 5.402280 4.153183 4.679871 7 N 6.506840 5.187264 3.423372 4.004129 4.627361 8 N 5.342680 5.295134 3.598162 2.868182 3.626761 9 N 2.595683 7.614720 4.747003 4.191295 4.212064 10 N 9.328706 14.554873 11.565240 11.689670 11.570503 11 C 7.256604 5.070597 4.619101 4.568128 5.105821 12 C 5.615693 5.256908 4.833481 3.010187 3.678988 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013663 2.341855 3.626588 2.774353 2.484318 17 C 6.301073 1.342583 4.091053 4.157133 3.814684 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599180 2.371354 4.848653 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869295 2.389976 2.670427 22 C 1.769911 6.641083 4.182856 2.858516 2.947239 23 C 1.690542 8.364371 6.603399 4.428987 4.329050 24 C 2.555285 8.505830 6.071007 4.887392 4.827538 25 C 3.984971 9.724758 7.069512 6.342644 6.259057 26 C 4.674702 10.800061 8.419963 7.289486 7.174665 27 C 6.049221 11.969808 9.430326 8.624890 8.502008 28 C 6.750805 12.172610 9.283896 9.111701 9.004498 29 C 6.299868 11.235611 8.081771 8.380196 8.300455 30 C 4.993849 9.984205 6.884044 6.999970 6.936080 31 C 8.173381 13.478319 10.525549 10.534348 10.419827 32 H 8.281715 5.305501 5.159193 5.577371 6.049532 33 H 5.087062 5.647035 5.461671 2.697554 3.363593 34 H 4.720884 2.551193 4.517201 2.425314 1.987983 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210055 3.368147 3.631955 37 H 2.421530 9.123835 7.666865 5.200233 5.055203 38 H 4.384649 10.836964 8.801009 7.132858 7.007032 39 H 6.735513 12.825392 10.453324 9.408153 9.270487 40 H 7.131294 11.588981 8.213120 9.008437 8.941284 41 H 4.941494 9.312386 5.944389 6.565593 6.533778 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134283 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426779 5.547981 12.852848 17 C 4.704427 4.245035 4.375071 6.593150 13.642991 18 C 5.412906 4.433613 4.861375 6.833114 13.613066 19 C 5.455847 3.959126 4.426219 6.114042 12.849002 20 C 4.903101 3.283758 3.448181 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871696 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837047 11.031774 5.046300 2.586861 29 C 12.128727 10.814243 10.111904 4.202458 3.503208 30 C 10.761179 9.499658 8.764417 2.821171 4.821624 31 C 14.401591 13.182326 12.410783 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643746 14.106394 34 H 3.949475 4.088808 3.569099 5.754415 13.085422 35 H 6.223933 5.331305 5.868821 7.741069 14.256646 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881203 7.718655 3.332259 7.688039 38 H 11.178171 10.536912 9.464327 4.064022 5.616910 39 H 13.433995 12.586104 11.606027 5.807213 3.477360 40 H 12.605826 11.144092 10.552575 4.838315 3.483999 41 H 10.139402 8.736986 8.110048 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976776 43 H 4.005090 3.236684 2.078638 4.667744 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549091 2.561728 1.394291 17 C 4.425971 4.635060 4.678862 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792672 19 C 4.661732 5.280879 4.386245 3.830240 2.393625 20 C 4.232516 4.445225 3.129101 2.573287 1.390435 21 C 5.579798 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534412 3.599558 2.560171 3.594812 23 C 8.822362 7.251936 5.671778 4.726472 5.816648 24 C 8.984424 7.652583 5.718223 4.781010 5.730810 25 C 10.335723 9.076475 7.034699 6.144089 6.998100 26 C 11.465740 10.063797 8.150909 7.278058 8.207485 27 C 12.719248 11.381335 9.383344 8.532276 9.396848 28 C 12.955015 11.801445 9.641627 8.811633 9.543715 29 C 11.971819 10.977869 8.723325 7.906394 8.531138 30 C 10.634779 9.607632 7.385545 6.537022 7.205311 31 C 14.322269 13.208063 11.012206 10.203688 10.894510 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472693 3.777322 2.786058 2.171806 35 H 5.568179 6.355555 6.137495 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663012 37 H 9.668003 7.987082 6.583049 5.670557 6.774475 38 H 11.460155 9.911750 8.189039 7.324070 8.347386 39 H 13.599883 12.176746 10.261522 9.419156 10.328393 40 H 12.340588 11.502790 9.173383 8.396885 8.898935 41 H 9.905704 9.042249 6.747586 5.921357 6.465532 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764615 2.369127 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540309 4.676924 4.975114 4.246235 2.979549 22 C 4.472560 5.647181 6.065107 5.450814 4.267666 23 C 6.403461 7.596330 8.192024 7.743257 6.631947 24 C 6.511739 7.600298 7.965218 7.351656 6.274729 25 C 7.810261 8.809566 9.052879 8.381132 7.380229 26 C 8.931491 9.966705 10.302758 9.698623 8.690241 27 C 10.150821 11.123102 11.367441 10.721509 9.768426 28 C 10.383595 11.254670 11.328233 10.592516 9.718875 29 C 9.442444 10.249572 10.209095 9.404612 8.571377 30 C 8.121504 8.986284 9.014957 8.226900 7.325933 31 C 11.740389 12.563284 12.574887 11.821202 10.999284 32 H 4.678244 4.772806 4.967120 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841935 3.391139 35 H 3.388475 2.139664 1.084475 2.167183 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254651 8.451323 9.125498 8.748514 7.655328 38 H 8.976628 10.080043 10.554157 10.035339 8.985725 39 H 11.031977 12.028171 12.332348 11.727548 10.764002 40 H 9.855004 10.564309 10.383399 9.518031 8.774139 41 H 7.452850 8.249862 8.165880 7.306595 6.442621 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866932 4.577222 6.213443 6.550992 7.915309 35 H 5.999172 7.045126 9.116272 8.855912 9.879651 36 H 1.080493 2.085921 4.455653 3.866039 4.915661 37 H 4.836455 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047440 2.657423 2.139827 42 H 2.695818 3.897795 6.110161 5.919051 7.109616 43 H 2.833097 3.577478 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500738 33 H 9.647427 10.996081 11.533889 10.819148 9.446571 34 H 8.922521 10.197896 10.571138 9.742736 8.401232 35 H 11.125440 12.142483 12.048384 10.912611 9.775018 36 H 6.239737 7.306052 7.292041 6.200289 4.906162 37 H 2.878885 4.208805 5.252327 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453781 9.565326 8.549963 7.267204 43 H 7.827253 9.079452 9.443459 8.635714 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955297 4.960930 3.559168 0.000000 35 H 13.250276 5.575900 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505786 5.822959 37 H 6.583058 10.696675 7.377578 6.956355 10.033139 38 H 4.568981 12.464727 9.390110 8.838473 11.407140 39 H 2.663520 14.570510 11.726221 11.011576 13.108726 40 H 2.667009 13.134236 11.431816 10.255648 11.027619 41 H 4.587230 10.723891 8.990730 7.845955 8.912964 42 H 10.886417 4.573895 3.830071 4.516612 6.137461 43 H 10.818446 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592713 2.210447 0.000000 39 H 8.304757 4.653398 2.449495 0.000000 40 H 6.521212 6.307557 4.943575 4.288181 0.000000 41 H 4.095048 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083296 8.472466 10.382569 8.888088 43 H 3.386477 6.145436 7.774593 9.896382 9.167216 41 42 43 41 H 0.000000 42 H 6.529711 0.000000 43 H 6.794861 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429689879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077196875 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000612 -0.000000029 -0.000000056 2 9 -0.000000947 0.000001035 0.000000295 3 9 0.000000483 -0.000000133 0.000000050 4 8 -0.000000853 -0.000000098 -0.000000201 5 1 -0.000000828 0.000000229 -0.000000074 6 7 -0.000001252 -0.000000520 -0.000000500 7 7 -0.000000454 -0.000000543 -0.000000340 8 7 -0.000000658 -0.000000596 -0.000000425 9 7 0.000000316 -0.000000196 0.000000075 10 7 0.000001895 0.000000169 0.000000444 11 6 -0.000000843 -0.000000513 -0.000000422 12 6 -0.000001116 -0.000000554 -0.000000469 13 6 -0.000000314 -0.000000593 -0.000000332 14 6 -0.000000436 -0.000000187 -0.000000045 15 6 -0.000000192 0.000000142 0.000000108 16 6 -0.000000618 0.000000489 0.000000120 17 6 -0.000000596 0.000000719 0.000000274 18 6 -0.000000252 0.000000585 0.000000218 19 6 0.000000293 0.000001049 0.000000348 20 6 0.000000247 -0.000000020 0.000000199 21 6 -0.000000036 -0.000000152 0.000000082 22 6 -0.000000006 -0.000000019 -0.000000118 23 6 -0.000000268 0.000000027 -0.000000130 24 6 0.000000214 0.000000058 -0.000000049 25 6 0.000000561 0.000000003 0.000000106 26 6 0.000000458 0.000000037 0.000000057 27 6 0.000000797 0.000000043 0.000000173 28 6 0.000001255 0.000000089 0.000000271 29 6 0.000001362 0.000000107 0.000000297 30 6 0.000001015 0.000000033 0.000000230 31 6 0.000001592 0.000000155 0.000000417 32 1 -0.000000818 -0.000000467 -0.000000409 33 1 -0.000001339 -0.000000549 -0.000000541 34 1 -0.000000984 0.000000497 0.000000050 35 1 -0.000000104 0.000001116 0.000000454 36 1 0.000000369 -0.000000205 -0.000000016 37 1 -0.000000450 0.000000049 -0.000000135 38 1 0.000000089 0.000000013 0.000000018 39 1 0.000000705 0.000000061 0.000000160 40 1 0.000001715 0.000000133 0.000000409 41 1 0.000001091 0.000000055 0.000000276 42 1 0.000000006 -0.000000709 -0.000000350 43 1 -0.000000482 -0.000000811 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000050 Search for a local minimum. Step number 56 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -4.14D-11 DEPred=-1.36D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00362 0.00547 0.00672 0.01103 Eigenvalues --- 0.01194 0.01458 0.01525 0.01613 0.01828 Eigenvalues --- 0.01841 0.01876 0.01956 0.02082 0.02119 Eigenvalues --- 0.02123 0.02150 0.02182 0.02189 0.02214 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02281 Eigenvalues --- 0.02304 0.02356 0.02428 0.02507 0.02531 Eigenvalues --- 0.02607 0.03494 0.04331 0.05370 0.05464 Eigenvalues --- 0.05625 0.06196 0.06362 0.07207 0.07394 Eigenvalues --- 0.08105 0.08158 0.09304 0.12772 0.13161 Eigenvalues --- 0.15469 0.15694 0.15840 0.15886 0.15978 Eigenvalues --- 0.16000 0.16002 0.16010 0.16032 0.16111 Eigenvalues --- 0.16207 0.16494 0.19543 0.21481 0.22059 Eigenvalues --- 0.22829 0.23072 0.23305 0.23508 0.23686 Eigenvalues --- 0.23912 0.24336 0.24781 0.24910 0.24932 Eigenvalues --- 0.25063 0.25558 0.25855 0.26127 0.26358 Eigenvalues --- 0.27608 0.31163 0.32569 0.34178 0.34668 Eigenvalues --- 0.34926 0.35414 0.35530 0.35793 0.35856 Eigenvalues --- 0.35880 0.35951 0.35964 0.36042 0.36213 Eigenvalues --- 0.36446 0.36544 0.37077 0.38584 0.39547 Eigenvalues --- 0.40430 0.41090 0.41681 0.42401 0.42982 Eigenvalues --- 0.43881 0.44742 0.45227 0.46065 0.46228 Eigenvalues --- 0.46753 0.47258 0.47460 0.47656 0.49557 Eigenvalues --- 0.49976 0.51469 0.52309 0.52691 0.53663 Eigenvalues --- 0.53894 0.54519 0.54545 0.55864 0.56995 Eigenvalues --- 0.60982 0.67748 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.66839648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02516209D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.12999 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86442 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05948 0.00000 0.00000 0.00004 0.00004 -3.05945 D80 0.08188 0.00000 0.00000 0.00003 0.00003 0.08191 D81 0.09463 0.00000 0.00000 0.00004 0.00004 0.09467 D82 -3.04719 0.00000 0.00000 0.00004 0.00004 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.862522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230119 5.329647 7.763646 2 9 0 -0.202196 7.355377 1.467765 3 9 0 3.056427 10.102784 4.835389 4 8 0 2.796145 5.892594 5.092503 5 1 0 1.848801 5.714518 5.058413 6 7 0 4.823080 6.250500 1.485237 7 7 0 4.793591 8.246657 2.542670 8 7 0 4.713245 7.233135 3.432942 9 7 0 1.924706 7.702228 8.771194 10 7 0 -0.168754 9.200840 15.905145 11 6 0 4.861756 7.604470 1.395135 12 6 0 4.718888 6.055205 2.782126 13 6 0 4.478853 7.502934 4.825543 14 6 0 2.993705 7.285384 5.184841 15 6 0 2.087088 8.056263 4.170711 16 6 0 1.292216 7.347465 3.270806 17 6 0 0.558526 8.047968 2.330406 18 6 0 0.530577 9.442695 2.312190 19 6 0 1.358813 10.109775 3.179677 20 6 0 2.142556 9.441793 4.068037 21 6 0 2.642658 7.810297 6.510543 22 6 0 2.259799 7.094263 7.630107 23 6 0 1.764489 5.490337 9.380834 24 6 0 1.654686 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071208 6.442377 12.153588 27 6 0 0.701922 6.923082 13.395576 28 6 0 0.522760 8.296408 13.582290 29 6 0 0.718211 9.178821 12.516152 30 6 0 1.087085 8.688142 11.278260 31 6 0 0.141123 8.796491 14.864437 32 1 0 4.948579 8.130783 0.459512 33 1 0 4.647497 5.110846 3.293014 34 1 0 1.282530 6.268999 3.235237 35 1 0 -0.184742 9.941802 1.667755 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583594 4.618168 9.986170 38 1 0 1.213271 5.378390 12.028477 39 1 0 0.553364 6.244532 14.222639 40 1 0 0.579250 10.239665 12.664839 41 1 0 1.240725 9.359622 10.446696 42 1 0 4.764463 8.531445 5.012102 43 1 0 5.076201 6.831550 5.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046833 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448792 4.556861 0.964538 0.000000 6 N 6.854913 5.145333 5.402284 4.153183 4.679871 7 N 6.506837 5.187261 3.423376 4.004130 4.627362 8 N 5.342675 5.295131 3.598165 2.868182 3.626760 9 N 2.595683 7.614729 4.747002 4.191294 4.212066 10 N 9.328705 14.554889 11.565241 11.689669 11.570505 11 C 7.256602 5.070594 4.619106 4.568129 5.105822 12 C 5.615688 5.256905 4.833484 3.010187 3.678987 13 C 4.290971 5.762696 2.963548 2.344349 3.189018 14 C 3.325388 4.902585 2.839682 1.409759 1.947925 15 C 4.512658 3.610814 2.360013 2.456406 2.515664 16 C 5.013668 2.341855 3.626588 2.774353 2.484318 17 C 6.301079 1.342583 4.091053 4.157133 3.814684 18 C 7.037328 2.367890 3.630726 5.046401 4.814432 19 C 6.679938 3.599181 2.371355 4.848654 4.805000 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807733 2.869293 2.389975 2.670427 22 C 1.769911 6.641089 4.182854 2.858516 2.947241 23 C 1.690541 8.364382 6.603397 4.428985 4.329053 24 C 2.555284 8.505841 6.071005 4.887391 4.827540 25 C 3.984971 9.724771 7.069511 6.342643 6.259059 26 C 4.674701 10.800090 8.419959 7.289485 7.174673 27 C 6.049219 11.969836 9.430323 8.624888 8.502015 28 C 6.750804 12.172625 9.283896 9.111700 9.004500 29 C 6.299867 11.235611 8.081775 8.380195 8.300452 30 C 4.993849 9.984203 6.884047 6.999969 6.936076 31 C 8.173380 13.478335 10.525550 10.534347 10.419829 32 H 8.281713 5.305498 5.159199 5.577372 6.049533 33 H 5.087056 5.647032 5.461673 2.697553 3.363592 34 H 4.720889 2.551193 4.517201 2.425314 1.987984 35 H 8.016447 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123847 7.666863 5.200232 5.055206 38 H 4.384647 10.837004 8.801002 7.132855 7.007045 39 H 6.735511 12.825430 10.453320 9.408152 9.270497 40 H 7.131293 11.588971 8.213126 9.008437 8.941277 41 H 4.941493 9.312369 5.944395 6.565592 6.533769 42 H 4.923963 6.213949 2.327600 3.293065 4.054418 43 H 3.969366 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040938 0.000000 10 N 15.542093 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352620 13 C 3.583954 2.421506 1.437730 4.704418 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616942 12.003992 16 C 4.105921 3.687595 3.426777 5.547988 12.852858 17 C 4.704426 4.245033 4.375069 6.593158 13.643005 18 C 5.412905 4.433612 4.861373 6.833122 13.613082 19 C 5.455848 3.959127 4.426219 6.114048 12.849014 20 C 4.903103 3.283760 3.448182 5.019286 12.063057 21 C 5.695692 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799149 4.863628 1.335660 8.877601 23 C 8.501369 7.970775 6.863667 2.299955 7.750606 24 C 8.871693 7.989648 7.031736 1.340901 6.842421 25 C 10.289100 9.285015 8.389391 2.432669 5.374358 26 C 11.310485 10.463331 9.483638 3.708945 4.818798 27 C 12.621112 11.673867 10.744344 4.846357 3.499171 28 C 13.000660 11.837047 11.031771 5.046300 2.586861 29 C 12.128730 10.814249 10.111908 4.202460 3.503208 30 C 10.761182 9.499664 8.764422 2.821172 4.821624 31 C 14.401590 13.182326 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949473 4.088805 3.569096 5.754420 13.085430 35 H 6.223930 5.331303 5.868819 7.741079 14.256667 36 H 6.175008 4.658648 4.145983 2.549177 9.697106 37 H 9.242544 8.881199 7.718650 3.332259 7.688035 38 H 11.178157 10.536896 9.464307 4.064019 5.616910 39 H 13.433984 12.586092 11.606012 5.807212 3.477360 40 H 12.605833 11.144104 10.552585 4.838317 3.483999 41 H 10.139411 8.737000 8.110061 2.453995 5.639726 42 H 4.200586 2.485970 2.044989 4.783575 11.976773 43 H 4.005090 3.236683 2.078638 4.667738 11.943418 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540771 1.563544 0.000000 16 C 4.040521 3.694702 3.549089 2.561728 1.394291 17 C 4.425970 4.635058 4.678860 3.828764 2.392340 18 C 4.793660 5.407206 5.066409 4.355814 2.792673 19 C 4.661734 5.280880 4.386245 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579800 4.614344 2.511038 1.468419 2.417431 22 C 6.775350 5.534409 3.599555 2.560170 3.594815 23 C 8.822359 7.251931 5.671772 4.726471 5.816651 24 C 8.984422 7.652578 5.718218 4.781009 5.730813 25 C 10.335721 9.076470 7.034694 6.144088 6.998104 26 C 11.465733 10.063785 8.150894 7.278055 8.207494 27 C 12.719241 11.381325 9.383331 8.532274 9.396856 28 C 12.955015 11.801441 9.641623 8.811633 9.543720 29 C 11.971824 10.977871 8.723331 7.906396 8.531139 30 C 10.634785 9.607635 7.385551 6.537024 7.205312 31 C 14.322269 13.208059 11.012202 10.203688 10.894516 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777320 2.786057 2.171806 35 H 5.568177 6.355553 6.137493 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668000 7.987077 6.583044 5.670556 6.774479 38 H 11.460141 9.911732 8.189015 7.324064 8.347397 39 H 13.599873 12.176731 10.261504 9.419152 10.328404 40 H 12.340598 11.502797 9.173395 8.396889 8.898934 41 H 9.905715 9.042258 6.747602 5.921361 6.465528 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246237 2.979550 22 C 4.472565 5.647187 6.065112 5.450818 4.267668 23 C 6.403468 7.596339 8.192033 7.743264 6.631950 24 C 6.511746 7.600307 7.965228 7.351663 6.274732 25 C 7.810269 8.809577 9.052891 8.381141 7.380234 26 C 8.931508 9.966728 10.302781 9.698639 8.690248 27 C 10.150838 11.123125 11.367465 10.721525 9.768434 28 C 10.383605 11.254683 11.328247 10.592527 9.718881 29 C 9.442445 10.249573 10.209098 9.404616 8.571380 30 C 8.121503 8.986283 9.014957 8.226902 7.325935 31 C 11.740399 12.563298 12.574902 11.821214 10.999291 32 H 4.678243 4.772805 4.967119 4.919567 4.755415 33 H 4.032477 5.125718 6.056068 5.984779 5.062854 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254658 8.451332 9.125507 8.748521 7.655331 38 H 8.976652 10.080075 10.554188 10.035359 8.985734 39 H 11.031999 12.028201 12.332379 11.727568 10.764012 40 H 9.854999 10.564302 10.383394 9.518030 8.774140 41 H 7.452840 8.249848 8.165868 7.306588 6.442619 42 H 4.060840 5.011501 5.103498 4.177003 2.931618 43 H 4.391983 5.617630 6.104351 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605745 5.683722 4.215656 32 H 6.483438 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333425 6.746651 7.322650 8.772068 34 H 3.866934 4.577226 6.213450 6.550999 7.915316 35 H 5.999175 7.045133 9.116284 8.855924 9.879666 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197169 4.835814 2.706729 2.735116 2.157626 39 H 8.142063 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897792 6.110156 5.919047 7.109611 43 H 2.833096 3.577473 5.319544 5.504425 6.824487 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850004 12.820178 11.500743 33 H 9.647413 10.996069 11.533883 10.819149 9.446572 34 H 8.922538 10.197912 10.571146 9.742736 8.401230 35 H 11.125469 12.142513 12.048403 10.912615 9.775019 36 H 6.239734 7.306049 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306934 9.453767 9.565323 8.549971 7.267213 43 H 7.827231 9.079432 9.443451 8.635719 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955305 4.960929 3.559165 0.000000 35 H 13.250296 5.575898 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822962 37 H 6.583054 10.696673 7.377572 6.956362 10.033151 38 H 4.568981 12.464716 9.390090 8.838498 11.407178 39 H 2.663520 14.570503 11.726205 11.011598 13.108764 40 H 2.667009 13.134247 11.431821 10.255642 11.027614 41 H 4.587230 10.723902 8.990737 7.845944 8.912950 42 H 10.886415 4.573894 3.830071 4.516610 6.137458 43 H 10.818438 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288180 0.000000 41 H 4.095056 4.776090 4.284039 4.943075 2.476325 42 H 2.679643 7.083291 8.472439 10.382549 8.888105 43 H 3.386476 6.145427 7.774557 9.896354 9.167230 41 42 43 41 H 0.000000 42 H 6.529733 0.000000 43 H 6.794881 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367602 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428607058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076114050 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3151 1079. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000580 -0.000000088 -0.000000139 2 9 -0.000000890 0.000001098 0.000000369 3 9 0.000000474 -0.000000143 0.000000013 4 8 -0.000000798 -0.000000068 -0.000000189 5 1 -0.000000900 0.000000194 -0.000000079 6 7 -0.000001265 -0.000000477 -0.000000486 7 7 -0.000000465 -0.000000583 -0.000000376 8 7 -0.000000631 -0.000000583 -0.000000399 9 7 0.000000329 0.000000009 -0.000000020 10 7 0.000001897 0.000000171 0.000000442 11 6 -0.000000842 -0.000000496 -0.000000431 12 6 -0.000001115 -0.000000550 -0.000000477 13 6 -0.000000377 -0.000000600 -0.000000387 14 6 -0.000000291 -0.000000105 -0.000000165 15 6 -0.000000324 0.000000128 0.000000023 16 6 -0.000000624 0.000000531 0.000000142 17 6 -0.000000541 0.000000813 0.000000283 18 6 -0.000000086 0.000000814 0.000000413 19 6 0.000000140 0.000000457 0.000000192 20 6 0.000000135 0.000000174 0.000000129 21 6 0.000000020 -0.000000105 -0.000000166 22 6 -0.000000082 -0.000000101 0.000000026 23 6 -0.000000268 -0.000000073 -0.000000071 24 6 0.000000204 -0.000000052 0.000000052 25 6 0.000000542 0.000000031 0.000000138 26 6 0.000000430 -0.000000005 0.000000129 27 6 0.000000777 0.000000039 0.000000179 28 6 0.000001246 0.000000113 0.000000315 29 6 0.000001376 0.000000117 0.000000324 30 6 0.000001026 0.000000102 0.000000235 31 6 0.000001592 0.000000143 0.000000395 32 1 -0.000000820 -0.000000480 -0.000000386 33 1 -0.000001330 -0.000000565 -0.000000532 34 1 -0.000000982 0.000000517 0.000000044 35 1 -0.000000035 0.000001055 0.000000543 36 1 0.000000370 -0.000000124 0.000000008 37 1 -0.000000467 -0.000000019 -0.000000092 38 1 0.000000073 -0.000000022 0.000000010 39 1 0.000000691 0.000000049 0.000000160 40 1 0.000001726 0.000000149 0.000000408 41 1 0.000001111 0.000000076 0.000000251 42 1 0.000000014 -0.000000713 -0.000000334 43 1 -0.000000460 -0.000000832 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000024 Search for a local minimum. Step number 57 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= 4.27D-11 DEPred=-3.86D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00392 0.00552 0.00679 0.01109 Eigenvalues --- 0.01198 0.01458 0.01520 0.01613 0.01810 Eigenvalues --- 0.01841 0.01876 0.01958 0.02083 0.02118 Eigenvalues --- 0.02123 0.02139 0.02182 0.02189 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02278 Eigenvalues --- 0.02304 0.02357 0.02428 0.02508 0.02531 Eigenvalues --- 0.02604 0.03487 0.04326 0.05373 0.05465 Eigenvalues --- 0.05626 0.06200 0.06375 0.07228 0.07416 Eigenvalues --- 0.08107 0.08166 0.09305 0.12772 0.13164 Eigenvalues --- 0.15469 0.15704 0.15844 0.15884 0.15980 Eigenvalues --- 0.16000 0.16002 0.16010 0.16031 0.16113 Eigenvalues --- 0.16211 0.16501 0.19550 0.21503 0.22058 Eigenvalues --- 0.22818 0.23067 0.23305 0.23499 0.23683 Eigenvalues --- 0.23913 0.24337 0.24778 0.24910 0.24933 Eigenvalues --- 0.25063 0.25560 0.25854 0.26133 0.26350 Eigenvalues --- 0.27611 0.31163 0.32545 0.34180 0.34676 Eigenvalues --- 0.34923 0.35413 0.35528 0.35792 0.35853 Eigenvalues --- 0.35880 0.35951 0.35966 0.36045 0.36214 Eigenvalues --- 0.36448 0.36551 0.37044 0.38561 0.39503 Eigenvalues --- 0.40442 0.41078 0.41685 0.42400 0.42983 Eigenvalues --- 0.43891 0.44731 0.45232 0.46043 0.46219 Eigenvalues --- 0.46751 0.47257 0.47465 0.47644 0.49539 Eigenvalues --- 0.49975 0.51443 0.52301 0.52704 0.53622 Eigenvalues --- 0.53867 0.54523 0.54533 0.55882 0.56998 Eigenvalues --- 0.60954 0.67713 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-9.24379784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.99985094D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86442 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00007 -0.00007 0.08184 D81 0.09467 -0.00000 0.00000 -0.00008 -0.00008 0.09459 D82 -3.04715 -0.00000 0.00000 -0.00008 -0.00008 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.074966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329646 7.763651 2 9 0 -0.202199 7.355340 1.467772 3 9 0 3.056401 10.102787 4.835385 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058417 6 7 0 4.823088 6.250517 1.485235 7 7 0 4.793579 8.246675 2.542665 8 7 0 4.713247 7.233154 3.432939 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168759 9.200847 15.905141 11 6 0 4.861748 7.604487 1.395131 12 6 0 4.718902 6.055222 2.782125 13 6 0 4.478856 7.502952 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292217 7.347446 3.270810 17 6 0 0.558517 8.047941 2.330411 18 6 0 0.530551 9.442667 2.312194 19 6 0 1.358782 10.109758 3.179679 20 6 0 2.142535 9.441785 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259808 7.094262 7.630109 23 6 0 1.764508 5.490335 9.380838 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071128 6.442370 12.153568 27 6 0 0.701840 6.923078 13.395555 28 6 0 0.522759 8.296411 13.582287 29 6 0 0.718291 9.178830 12.516169 30 6 0 1.087165 8.688149 11.278278 31 6 0 0.141120 8.796496 14.864434 32 1 0 4.948563 8.130800 0.459507 33 1 0 4.647522 5.110863 3.293014 34 1 0 1.282543 6.268980 3.235242 35 1 0 -0.184776 9.941766 1.667762 36 1 0 2.662064 8.883323 6.635868 37 1 0 1.583626 4.618165 9.986174 38 1 0 1.213122 5.378376 12.028442 39 1 0 0.553217 6.244523 14.222602 40 1 0 0.579392 10.239680 12.664871 41 1 0 1.240867 9.359633 10.446729 42 1 0 4.764455 8.531466 5.012098 43 1 0 5.076211 6.831574 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145332 5.402284 4.153183 4.679870 7 N 6.506839 5.187260 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328707 14.554883 11.565234 11.689670 11.570506 11 C 7.256604 5.070593 4.619105 4.568128 5.105821 12 C 5.615691 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774352 2.484318 17 C 6.301076 1.342583 4.091052 4.157133 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603396 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724765 7.069509 6.342644 6.259059 26 C 4.674702 10.800051 8.419963 7.289486 7.174661 27 C 6.049221 11.969801 9.430325 8.624889 8.502005 28 C 6.750806 12.172619 9.283892 9.111701 9.004501 29 C 6.299868 11.235635 8.081764 8.380196 8.300464 30 C 4.993850 9.984231 6.884037 6.999970 6.936089 31 C 8.173382 13.478328 10.525544 10.534348 10.419830 32 H 8.281715 5.305496 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123841 7.666863 5.200232 5.055205 38 H 4.384649 10.836940 8.801012 7.132858 7.007022 39 H 6.735513 12.825376 10.453324 9.408152 9.270480 40 H 7.131295 11.589017 8.213109 9.008438 8.941296 41 H 4.941495 9.312427 5.944378 6.565594 6.533793 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969371 6.626719 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003987 16 C 4.105920 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245032 4.375069 6.593155 13.642998 18 C 5.412907 4.433613 4.861375 6.833117 13.613071 19 C 5.455850 3.959128 4.426221 6.114044 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310497 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846359 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814235 10.111894 4.202457 3.503208 30 C 10.761173 9.499649 8.764407 2.821168 4.821624 31 C 14.401589 13.182323 12.410780 6.442529 1.158704 32 H 2.145537 2.092128 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949471 4.088804 3.569096 5.754419 13.085429 35 H 6.223933 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658647 4.145982 2.549177 9.697102 37 H 9.242546 8.881200 7.718652 3.332259 7.688042 38 H 11.178179 10.536924 9.464341 4.064025 5.616909 39 H 13.434000 12.586112 11.606036 5.807214 3.477361 40 H 12.605817 11.144079 10.552560 4.838312 3.483999 41 H 10.139393 8.736971 8.110030 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005089 3.236683 2.078637 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040519 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560171 3.594814 23 C 8.822361 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144089 6.998101 26 C 11.465744 10.063801 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971813 10.977861 8.723313 7.906392 8.531144 30 C 10.634773 9.607624 7.385532 6.537019 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987079 6.583047 5.670557 6.774476 38 H 11.460164 9.911761 8.189056 7.324074 8.347380 39 H 13.599889 12.176752 10.261533 9.419157 10.328388 40 H 12.340578 11.502778 9.173364 8.396882 8.898944 41 H 9.905693 9.042235 6.747563 5.921353 6.465544 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065109 5.450816 4.267666 23 C 6.403465 7.596333 8.192027 7.743259 6.631947 24 C 6.511743 7.600302 7.965221 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381134 7.380229 26 C 8.931486 9.966697 10.302749 9.698617 8.690237 27 C 10.150817 11.123096 11.367434 10.721503 9.768423 28 C 10.383601 11.254676 11.328238 10.592518 9.718875 29 C 9.442459 10.249591 10.209112 9.404622 8.571380 30 C 8.121519 8.986304 9.014975 8.226911 7.325937 31 C 11.740395 12.563291 12.574892 11.821204 10.999284 32 H 4.678241 4.772804 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125501 8.748516 7.655328 38 H 8.976615 10.080025 10.554139 10.035328 8.985720 39 H 11.031968 12.028157 12.332334 11.727538 10.763997 40 H 9.855025 10.564337 10.383426 9.518046 8.774144 41 H 7.452875 8.249894 8.165911 7.306614 6.442629 42 H 4.060841 5.011503 5.103500 4.177006 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767573 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577226 6.213447 6.550996 7.915314 35 H 5.999173 7.045130 9.116276 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197180 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169787 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820167 11.500733 33 H 9.647431 10.996084 11.533886 10.819140 9.446563 34 H 8.922517 10.197893 10.571145 9.742752 8.401249 35 H 11.125430 12.142475 12.048391 10.912632 9.775040 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208806 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565322 8.549948 7.267188 43 H 7.827264 9.079461 9.443454 8.635697 7.310711 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955304 4.960926 3.559165 0.000000 35 H 13.250283 5.575899 7.023544 4.254336 0.000000 36 H 8.606508 6.628862 5.417395 4.505788 5.822961 37 H 6.583061 10.696673 7.377575 6.956359 10.033143 38 H 4.568980 12.464735 9.390121 8.838460 11.407118 39 H 2.663520 14.570515 11.726228 11.011567 13.108709 40 H 2.667009 13.134228 11.431804 10.255671 11.027652 41 H 4.587230 10.723883 8.990717 7.845981 8.913002 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423659 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521204 6.307562 4.943575 4.288181 0.000000 41 H 4.095038 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472487 10.382583 8.888064 43 H 3.386477 6.145431 7.774618 9.896398 9.167190 41 42 43 41 H 0.000000 42 H 6.529683 0.000000 43 H 6.794829 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429310266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076817260 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000067 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2404 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2696 1701. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000120 -0.000000206 2 9 -0.000000886 0.000001119 0.000000390 3 9 0.000000508 -0.000000115 0.000000054 4 8 -0.000000877 -0.000000121 -0.000000182 5 1 -0.000000812 0.000000231 -0.000000070 6 7 -0.000001329 -0.000000527 -0.000000440 7 7 -0.000000460 -0.000000522 -0.000000375 8 7 -0.000000686 -0.000000568 -0.000000360 9 7 0.000000309 -0.000000075 0.000000074 10 7 0.000001882 0.000000177 0.000000469 11 6 -0.000000790 -0.000000526 -0.000000402 12 6 -0.000001050 -0.000000584 -0.000000586 13 6 -0.000000368 -0.000000607 -0.000000392 14 6 -0.000000271 -0.000000197 -0.000000107 15 6 -0.000000307 0.000000276 0.000000024 16 6 -0.000000671 0.000000487 0.000000125 17 6 -0.000000594 0.000000722 0.000000214 18 6 -0.000000123 0.000000801 0.000000355 19 6 0.000000252 0.000000515 0.000000306 20 6 0.000000111 0.000000142 0.000000082 21 6 -0.000000005 -0.000000152 -0.000000038 22 6 -0.000000047 -0.000000007 -0.000000044 23 6 -0.000000289 0.000000020 0.000000008 24 6 0.000000169 -0.000000031 -0.000000050 25 6 0.000000571 -0.000000010 0.000000135 26 6 0.000000445 0.000000030 0.000000072 27 6 0.000000814 -0.000000014 0.000000164 28 6 0.000001236 0.000000118 0.000000311 29 6 0.000001358 0.000000125 0.000000252 30 6 0.000001021 0.000000066 0.000000232 31 6 0.000001598 0.000000160 0.000000431 32 1 -0.000000824 -0.000000473 -0.000000382 33 1 -0.000001336 -0.000000544 -0.000000539 34 1 -0.000000972 0.000000515 0.000000047 35 1 -0.000000060 0.000001066 0.000000506 36 1 0.000000386 -0.000000133 -0.000000002 37 1 -0.000000458 0.000000015 -0.000000106 38 1 0.000000100 -0.000000001 0.000000014 39 1 0.000000701 0.000000060 0.000000173 40 1 0.000001714 0.000000143 0.000000416 41 1 0.000001091 0.000000061 0.000000255 42 1 0.000000005 -0.000000709 -0.000000341 43 1 -0.000000470 -0.000000815 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000021 Search for a local minimum. Step number 58 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -1.64D-11 DEPred=-1.07D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00354 0.00552 0.00664 0.01101 Eigenvalues --- 0.01194 0.01455 0.01525 0.01612 0.01823 Eigenvalues --- 0.01841 0.01875 0.01953 0.02082 0.02119 Eigenvalues --- 0.02123 0.02140 0.02182 0.02189 0.02212 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02278 Eigenvalues --- 0.02304 0.02356 0.02429 0.02508 0.02530 Eigenvalues --- 0.02603 0.03490 0.04327 0.05373 0.05467 Eigenvalues --- 0.05620 0.06161 0.06367 0.07209 0.07387 Eigenvalues --- 0.08107 0.08162 0.09305 0.12770 0.13166 Eigenvalues --- 0.15389 0.15706 0.15833 0.15886 0.15978 Eigenvalues --- 0.16000 0.16001 0.16010 0.16031 0.16110 Eigenvalues --- 0.16209 0.16463 0.19470 0.21480 0.22056 Eigenvalues --- 0.22832 0.23070 0.23305 0.23508 0.23684 Eigenvalues --- 0.23916 0.24343 0.24784 0.24912 0.24931 Eigenvalues --- 0.25063 0.25569 0.25857 0.26152 0.26427 Eigenvalues --- 0.27609 0.31130 0.32625 0.34189 0.34671 Eigenvalues --- 0.34922 0.35412 0.35530 0.35793 0.35854 Eigenvalues --- 0.35881 0.35951 0.35964 0.36045 0.36211 Eigenvalues --- 0.36448 0.36548 0.37042 0.38611 0.39527 Eigenvalues --- 0.40415 0.41091 0.41686 0.42401 0.42984 Eigenvalues --- 0.43892 0.44702 0.45237 0.46090 0.46245 Eigenvalues --- 0.46743 0.47256 0.47460 0.47654 0.49501 Eigenvalues --- 0.50010 0.51455 0.52302 0.52684 0.53594 Eigenvalues --- 0.53859 0.54472 0.54536 0.55888 0.56998 Eigenvalues --- 0.60936 0.67733 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.61731242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02261321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00005 0.00005 -3.05948 D80 0.08184 0.00000 0.00000 0.00005 0.00005 0.08189 D81 0.09459 0.00000 0.00000 0.00005 0.00005 0.09464 D82 -3.04723 0.00000 0.00000 0.00005 0.00005 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.155853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.329646 7.763648 2 9 0 -0.202198 7.355362 1.467770 3 9 0 3.056417 10.102786 4.835387 4 8 0 2.796154 5.892594 5.092504 5 1 0 1.848810 5.714514 5.058414 6 7 0 4.823082 6.250507 1.485236 7 7 0 4.793586 8.246665 2.542668 8 7 0 4.713247 7.233143 3.432941 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168756 9.200843 15.905143 11 6 0 4.861752 7.604477 1.395133 12 6 0 4.718894 6.055212 2.782125 13 6 0 4.478855 7.502941 4.825541 14 6 0 2.993709 7.285385 5.184842 15 6 0 2.087086 8.056260 4.170712 16 6 0 1.292216 7.347457 3.270809 17 6 0 0.558522 8.047957 2.330409 18 6 0 0.530566 9.442684 2.312193 19 6 0 1.358800 10.109768 3.179679 20 6 0 2.142548 9.441790 4.068037 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071176 6.442374 12.153580 27 6 0 0.701889 6.923081 13.395568 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718242 9.178825 12.516158 30 6 0 1.087116 8.688145 11.278267 31 6 0 0.141121 8.796493 14.864435 32 1 0 4.948571 8.130790 0.459509 33 1 0 4.647508 5.110853 3.293014 34 1 0 1.282536 6.268991 3.235240 35 1 0 -0.184756 9.941787 1.667759 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583604 4.618166 9.986171 38 1 0 1.213213 5.378384 12.028463 39 1 0 0.553306 6.244529 14.222625 40 1 0 0.579305 10.239671 12.664851 41 1 0 1.240780 9.359626 10.446709 42 1 0 4.764461 8.531454 5.012100 43 1 0 5.076206 6.831559 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402284 4.153182 4.679870 7 N 6.506839 5.187261 3.423376 4.004129 4.627361 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614726 4.747002 4.191295 4.212066 10 N 9.328706 14.554885 11.565239 11.689669 11.570506 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626589 2.774352 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046400 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505837 6.071005 4.887392 4.827540 25 C 3.984971 9.724767 7.069510 6.342644 6.259059 26 C 4.674701 10.800072 8.419961 7.289485 7.174669 27 C 6.049220 11.969820 9.430324 8.624889 8.502011 28 C 6.750805 12.172621 9.283895 9.111701 9.004501 29 C 6.299867 11.235618 8.081770 8.380195 8.300457 30 C 4.993849 9.984212 6.884043 6.999969 6.936081 31 C 8.173381 13.478330 10.525548 10.534347 10.419830 32 H 8.281714 5.305497 5.159198 5.577371 6.049531 33 H 5.087059 5.647033 5.461674 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200232 5.055206 38 H 4.384648 10.836977 8.801006 7.132856 7.007036 39 H 6.735512 12.825407 10.453322 9.408152 9.270491 40 H 7.131294 11.588987 8.213119 9.008437 8.941285 41 H 4.941494 9.312390 5.944388 6.565593 6.533779 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891768 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849306 4.616940 12.003989 16 C 4.105921 3.687594 3.426777 5.547986 12.852855 17 C 4.704425 4.245033 4.375069 6.593156 13.643001 18 C 5.412905 4.433612 4.861374 6.833119 13.613076 19 C 5.455849 3.959127 4.426220 6.114046 12.849009 20 C 4.903102 3.283760 3.448182 5.019285 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863670 2.299955 7.750608 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310489 10.463337 9.483646 3.708946 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128727 10.814244 10.111903 4.202459 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821624 31 C 14.401590 13.182325 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949471 4.088805 3.569097 5.754419 13.085429 35 H 6.223931 5.331304 5.868820 7.741076 14.256660 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242545 8.881201 7.718652 3.332259 7.688038 38 H 11.178166 10.536907 9.464321 4.064021 5.616910 39 H 13.433990 12.586100 11.606022 5.807213 3.477361 40 H 12.605827 11.144094 10.552576 4.838315 3.483999 41 H 10.139403 8.736989 8.110049 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976773 43 H 4.005090 3.236683 2.078638 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984422 7.652580 5.718220 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998103 26 C 11.465737 10.063792 8.150903 7.278057 8.207489 27 C 12.719245 11.381331 9.383339 8.532275 9.396852 28 C 12.955014 11.801443 9.641624 8.811633 9.543718 29 C 11.971819 10.977868 8.723324 7.906394 8.531140 30 C 10.634780 9.607631 7.385544 6.537022 7.205314 31 C 14.322269 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777320 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987078 6.583047 5.670557 6.774477 38 H 11.460150 9.911744 8.189032 7.324068 8.347390 39 H 13.599879 12.176740 10.261516 9.419154 10.328397 40 H 12.340590 11.502790 9.173383 8.396886 8.898937 41 H 9.905706 9.042249 6.747587 5.921358 6.465534 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246236 2.979550 22 C 4.472563 5.647185 6.065110 5.450817 4.267667 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511744 7.600304 7.965224 7.351660 6.274730 25 C 7.810266 8.809573 9.052886 8.381137 7.380232 26 C 8.931498 9.966714 10.302767 9.698629 8.690243 27 C 10.150829 11.123112 11.367451 10.721516 9.768429 28 C 10.383602 11.254679 11.328242 10.592522 9.718878 29 C 9.442449 10.249578 10.209102 9.404617 8.571380 30 C 8.121508 8.986290 9.014963 8.226904 7.325935 31 C 11.740396 12.563293 12.574897 11.821209 10.999288 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852873 3.892035 2.678722 37 H 7.254655 8.451328 9.125502 8.748518 7.655329 38 H 8.976636 10.080054 10.554167 10.035346 8.985728 39 H 11.031986 12.028182 12.332360 11.727555 10.764005 40 H 9.855008 10.564314 10.383405 9.518035 8.774141 41 H 7.452852 8.249865 8.165883 7.306597 6.442622 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391983 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746654 7.322652 8.772071 34 H 3.866934 4.577225 6.213448 6.550997 7.915314 35 H 5.999174 7.045131 9.116279 8.855919 9.879660 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833096 3.577474 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647421 10.996075 11.533885 10.819146 9.446569 34 H 8.922529 10.197904 10.571145 9.742741 8.401236 35 H 11.125452 12.142496 12.048396 10.912620 9.775026 36 H 6.239736 7.306051 7.292041 6.200290 4.906162 37 H 2.878885 4.208804 5.252326 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306945 9.453776 9.565323 8.549963 7.267204 43 H 7.827245 9.079444 9.443453 8.635711 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960926 3.559166 0.000000 35 H 13.250289 5.575897 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377574 6.956359 10.033145 38 H 4.568981 12.464724 9.390103 8.838482 11.407153 39 H 2.663520 14.570507 11.726215 11.011585 13.108741 40 H 2.667009 13.134239 11.431815 10.255652 11.027627 41 H 4.587230 10.723894 8.990730 7.845958 8.912969 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521213 6.307555 4.943575 4.288181 0.000000 41 H 4.095049 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472458 10.382563 8.888089 43 H 3.386476 6.145431 7.774582 9.896372 9.167215 41 42 43 41 H 0.000000 42 H 6.529714 0.000000 43 H 6.794862 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428907700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076414695 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2469 2411. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000569 -0.000000109 -0.000000130 2 9 -0.000000893 0.000001092 0.000000358 3 9 0.000000469 -0.000000179 0.000000015 4 8 -0.000000856 -0.000000146 -0.000000187 5 1 -0.000000828 0.000000222 -0.000000068 6 7 -0.000001234 -0.000000508 -0.000000466 7 7 -0.000000479 -0.000000550 -0.000000398 8 7 -0.000000646 -0.000000616 -0.000000389 9 7 0.000000324 -0.000000079 -0.000000000 10 7 0.000001885 0.000000181 0.000000470 11 6 -0.000000838 -0.000000473 -0.000000424 12 6 -0.000001143 -0.000000569 -0.000000516 13 6 -0.000000379 -0.000000610 -0.000000352 14 6 -0.000000285 -0.000000115 -0.000000163 15 6 -0.000000275 0.000000183 0.000000089 16 6 -0.000000633 0.000000517 0.000000103 17 6 -0.000000595 0.000000725 0.000000235 18 6 -0.000000124 0.000000810 0.000000373 19 6 0.000000252 0.000000549 0.000000292 20 6 0.000000152 0.000000191 0.000000131 21 6 -0.000000017 -0.000000123 -0.000000085 22 6 -0.000000083 -0.000000015 0.000000002 23 6 -0.000000286 0.000000014 -0.000000082 24 6 0.000000217 -0.000000042 0.000000066 25 6 0.000000546 0.000000015 0.000000114 26 6 0.000000452 0.000000020 0.000000062 27 6 0.000000775 0.000000036 0.000000189 28 6 0.000001251 0.000000100 0.000000283 29 6 0.000001377 0.000000130 0.000000304 30 6 0.000001020 0.000000051 0.000000240 31 6 0.000001605 0.000000138 0.000000386 32 1 -0.000000819 -0.000000477 -0.000000391 33 1 -0.000001338 -0.000000545 -0.000000526 34 1 -0.000000985 0.000000504 0.000000051 35 1 -0.000000077 0.000001069 0.000000504 36 1 0.000000374 -0.000000137 -0.000000001 37 1 -0.000000463 0.000000003 -0.000000113 38 1 0.000000076 -0.000000008 0.000000018 39 1 0.000000695 0.000000054 0.000000161 40 1 0.000001724 0.000000139 0.000000411 41 1 0.000001105 0.000000072 0.000000264 42 1 0.000000009 -0.000000698 -0.000000340 43 1 -0.000000462 -0.000000818 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000015 Search for a local minimum. Step number 59 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -1.46D-11 DEPred=-5.16D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00366 0.00542 0.00670 0.01108 Eigenvalues --- 0.01196 0.01455 0.01527 0.01613 0.01820 Eigenvalues --- 0.01841 0.01877 0.01960 0.02083 0.02119 Eigenvalues --- 0.02124 0.02137 0.02182 0.02189 0.02211 Eigenvalues --- 0.02226 0.02231 0.02254 0.02259 0.02278 Eigenvalues --- 0.02304 0.02357 0.02430 0.02507 0.02530 Eigenvalues --- 0.02601 0.03509 0.04334 0.05384 0.05468 Eigenvalues --- 0.05623 0.06187 0.06371 0.07224 0.07380 Eigenvalues --- 0.08110 0.08167 0.09307 0.12771 0.13164 Eigenvalues --- 0.15442 0.15700 0.15844 0.15891 0.15980 Eigenvalues --- 0.16001 0.16002 0.16010 0.16034 0.16110 Eigenvalues --- 0.16209 0.16485 0.19483 0.21544 0.22056 Eigenvalues --- 0.22848 0.23076 0.23310 0.23517 0.23689 Eigenvalues --- 0.23919 0.24343 0.24791 0.24917 0.24931 Eigenvalues --- 0.25064 0.25574 0.25858 0.26157 0.26471 Eigenvalues --- 0.27616 0.31219 0.32649 0.34199 0.34656 Eigenvalues --- 0.34920 0.35413 0.35535 0.35800 0.35856 Eigenvalues --- 0.35880 0.35951 0.35965 0.36045 0.36212 Eigenvalues --- 0.36449 0.36551 0.37045 0.38716 0.39486 Eigenvalues --- 0.40516 0.41089 0.41702 0.42402 0.42986 Eigenvalues --- 0.43891 0.44719 0.45240 0.46108 0.46257 Eigenvalues --- 0.46732 0.47258 0.47483 0.47666 0.49471 Eigenvalues --- 0.50015 0.51458 0.52298 0.52685 0.53708 Eigenvalues --- 0.53892 0.54470 0.54537 0.55904 0.57000 Eigenvalues --- 0.60931 0.67640 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.41467320D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06033396D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00004 -0.00004 0.08185 D81 0.09464 -0.00000 0.00000 -0.00004 -0.00004 0.09460 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.221070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329646 7.763650 2 9 0 -0.202204 7.355344 1.467779 3 9 0 3.056408 10.102786 4.835384 4 8 0 2.796167 5.892593 5.092506 5 1 0 1.848824 5.714509 5.058418 6 7 0 4.823086 6.250515 1.485233 7 7 0 4.793581 8.246674 2.542664 8 7 0 4.713248 7.233152 3.432937 9 7 0 1.924710 7.702226 8.771194 10 7 0 -0.168762 9.200847 15.905139 11 6 0 4.861748 7.604485 1.395129 12 6 0 4.718901 6.055221 2.782122 13 6 0 4.478858 7.502949 4.825538 14 6 0 2.993714 7.285386 5.184842 15 6 0 2.087085 8.056255 4.170715 16 6 0 1.292215 7.347448 3.270814 17 6 0 0.558515 8.047944 2.330416 18 6 0 0.530552 9.442670 2.312199 19 6 0 1.358786 10.109759 3.179682 20 6 0 2.142540 9.441785 4.068038 21 6 0 2.642664 7.810298 6.510543 22 6 0 2.259810 7.094262 7.630109 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071135 6.442371 12.153569 27 6 0 0.701846 6.923078 13.395556 28 6 0 0.522757 8.296411 13.582286 29 6 0 0.718281 9.178829 12.516166 30 6 0 1.087156 8.688148 11.278275 31 6 0 0.141117 8.796496 14.864432 32 1 0 4.948563 8.130799 0.459505 33 1 0 4.647521 5.110862 3.293011 34 1 0 1.282540 6.268982 3.235246 35 1 0 -0.184776 9.941770 1.667769 36 1 0 2.662070 8.883323 6.635868 37 1 0 1.583621 4.618165 9.986173 38 1 0 1.213136 5.378378 12.028445 39 1 0 0.553229 6.244524 14.222604 40 1 0 0.579376 10.239679 12.664866 41 1 0 1.240852 9.359632 10.446725 42 1 0 4.764459 8.531464 5.012096 43 1 0 5.076214 6.831571 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145337 5.402282 4.153183 4.679870 7 N 6.506840 5.187264 3.423374 4.004129 4.627361 8 N 5.342680 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614720 4.747001 4.191295 4.212064 10 N 9.328707 14.554874 11.565236 11.689670 11.570504 11 C 7.256605 5.070598 4.619103 4.568129 5.105821 12 C 5.615693 5.256909 4.833482 3.010187 3.678987 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814683 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679933 3.599181 2.371354 4.848655 4.804999 20 C 5.529458 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670428 22 C 1.769911 6.641083 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329049 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724757 7.069510 6.342644 6.259057 26 C 4.674702 10.800047 8.419963 7.289485 7.174660 27 C 6.049221 11.969796 9.430325 8.624889 8.502004 28 C 6.750806 12.172611 9.283893 9.111701 9.004499 29 C 6.299868 11.235624 8.081766 8.380196 8.300461 30 C 4.993850 9.984220 6.884039 6.999970 6.936086 31 C 8.173382 13.478319 10.525546 10.534348 10.419829 32 H 8.281716 5.305502 5.159196 5.577372 6.049532 33 H 5.087062 5.647035 5.461672 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016438 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123834 7.666863 5.200232 5.055203 38 H 4.384649 10.836939 8.801011 7.132857 7.007022 39 H 6.735512 12.825372 10.453325 9.408152 9.270480 40 H 7.131294 11.589004 8.213112 9.008438 8.941293 41 H 4.941495 9.312413 5.944381 6.565594 6.533790 42 H 4.923967 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616937 12.003985 16 C 4.105924 3.687596 3.426778 5.547981 12.852849 17 C 4.704429 4.245035 4.375071 6.593150 13.642992 18 C 5.412909 4.433614 4.861375 6.833113 13.613065 19 C 5.455850 3.959128 4.426220 6.114041 12.849000 20 C 4.903103 3.283760 3.448182 5.019282 12.063048 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750609 24 C 8.871697 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310497 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846358 3.499171 28 C 13.000662 11.837046 11.031773 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761175 9.499652 8.764410 2.821169 4.821624 31 C 14.401591 13.182325 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949476 4.088807 3.569099 5.754415 13.085423 35 H 6.223935 5.331307 5.868822 7.741068 14.256645 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242548 8.881202 7.718654 3.332259 7.688041 38 H 11.178179 10.536923 9.464339 4.064024 5.616909 39 H 13.434000 12.586111 11.606036 5.807214 3.477361 40 H 12.605820 11.144082 10.552564 4.838313 3.483999 41 H 10.139396 8.736975 8.110035 2.453989 5.639726 42 H 4.200586 2.485971 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667743 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694705 3.549090 2.561728 1.394291 17 C 4.425973 4.635061 4.678862 3.828764 2.392340 18 C 4.793663 5.407209 5.066410 4.355814 2.792673 19 C 4.661735 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599558 2.560171 3.594812 23 C 8.822362 7.251936 5.671778 4.726471 5.816646 24 C 8.984424 7.652583 5.718224 4.781010 5.730809 25 C 10.335723 9.076474 7.034699 6.144088 6.998099 26 C 11.465744 10.063801 8.150916 7.278059 8.207481 27 C 12.719251 11.381339 9.383350 8.532277 9.396844 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971815 10.977864 8.723317 7.906392 8.531140 30 C 10.634775 9.607627 7.385536 6.537020 7.205315 31 C 14.322269 13.208062 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472692 3.777322 2.786058 2.171806 35 H 5.568181 6.355556 6.137495 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670556 6.774474 38 H 11.460163 9.911760 8.189054 7.324072 8.347379 39 H 13.599888 12.176752 10.261533 9.419157 10.328387 40 H 12.340581 11.502781 9.173369 8.396883 8.898940 41 H 9.905696 9.042239 6.747569 5.921354 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246235 2.979548 22 C 4.472560 5.647181 6.065106 5.450813 4.267665 23 C 6.403460 7.596328 8.192022 7.743256 6.631945 24 C 6.511738 7.600297 7.965216 7.351655 6.274727 25 C 7.810260 8.809564 9.052877 8.381130 7.380228 26 C 8.931482 9.966693 10.302746 9.698615 8.690236 27 C 10.150814 11.123092 11.367430 10.721501 9.768422 28 C 10.383596 11.254670 11.328231 10.592514 9.718873 29 C 9.442452 10.249582 10.209103 9.404617 8.571378 30 C 8.121512 8.986295 9.014967 8.226905 7.325935 31 C 11.740390 12.563284 12.574886 11.821200 10.999283 32 H 4.678245 4.772808 4.967123 4.919568 4.755414 33 H 4.032479 5.125720 6.056070 5.984781 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254650 8.451322 9.125496 8.748513 7.655326 38 H 8.976613 10.080023 10.554137 10.035327 8.985719 39 H 11.031965 12.028154 12.332332 11.727536 10.763996 40 H 9.855017 10.564326 10.383415 9.518040 8.774142 41 H 7.452867 8.249883 8.165900 7.306608 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866933 4.577222 6.213443 6.550992 7.915309 35 H 5.999172 7.045126 9.116270 8.855910 9.879649 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833097 3.577478 5.319554 5.504434 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500734 33 H 9.647431 10.996085 11.533888 10.819143 9.446566 34 H 8.922513 10.197889 10.571139 9.742745 8.401241 35 H 11.125426 12.142470 12.048383 10.912622 9.775030 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453789 9.565325 8.549953 7.267193 43 H 7.827265 9.079462 9.443458 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955298 4.960930 3.559168 0.000000 35 H 13.250275 5.575903 7.023545 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377577 6.956354 10.033137 38 H 4.568980 12.464734 9.390120 8.838458 11.407117 39 H 2.663520 14.570515 11.726228 11.011564 13.108706 40 H 2.667009 13.134230 11.431807 10.255662 11.027639 41 H 4.587230 10.723885 8.990720 7.845973 8.912989 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472484 10.382582 8.888071 43 H 3.386476 6.145435 7.774615 9.896398 9.167198 41 42 43 41 H 0.000000 42 H 6.529690 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429688816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077195829 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000596 -0.000000064 -0.000000175 2 9 -0.000000911 0.000001091 0.000000351 3 9 0.000000444 -0.000000155 -0.000000007 4 8 -0.000000801 -0.000000060 -0.000000197 5 1 -0.000000883 0.000000220 -0.000000078 6 7 -0.000001301 -0.000000512 -0.000000489 7 7 -0.000000452 -0.000000541 -0.000000356 8 7 -0.000000658 -0.000000584 -0.000000411 9 7 0.000000317 -0.000000043 0.000000076 10 7 0.000001893 0.000000175 0.000000461 11 6 -0.000000822 -0.000000521 -0.000000396 12 6 -0.000001077 -0.000000549 -0.000000497 13 6 -0.000000334 -0.000000593 -0.000000373 14 6 -0.000000396 -0.000000211 -0.000000104 15 6 -0.000000298 0.000000264 -0.000000015 16 6 -0.000000638 0.000000497 0.000000132 17 6 -0.000000558 0.000000796 0.000000281 18 6 -0.000000118 0.000000786 0.000000358 19 6 0.000000234 0.000000463 0.000000302 20 6 0.000000177 0.000000185 0.000000138 21 6 0.000000025 -0.000000147 -0.000000030 22 6 -0.000000013 -0.000000075 -0.000000096 23 6 -0.000000277 -0.000000032 -0.000000047 24 6 0.000000165 0.000000006 0.000000008 25 6 0.000000569 0.000000024 0.000000122 26 6 0.000000439 0.000000033 0.000000106 27 6 0.000000804 0.000000067 0.000000185 28 6 0.000001251 0.000000104 0.000000293 29 6 0.000001343 0.000000093 0.000000320 30 6 0.000001014 0.000000064 0.000000242 31 6 0.000001597 0.000000139 0.000000375 32 1 -0.000000820 -0.000000475 -0.000000395 33 1 -0.000001337 -0.000000562 -0.000000538 34 1 -0.000000977 0.000000505 0.000000049 35 1 -0.000000060 0.000001074 0.000000500 36 1 0.000000371 -0.000000145 0.000000003 37 1 -0.000000464 -0.000000020 -0.000000087 38 1 0.000000101 -0.000000026 0.000000008 39 1 0.000000706 0.000000056 0.000000167 40 1 0.000001713 0.000000137 0.000000408 41 1 0.000001091 0.000000070 0.000000246 42 1 0.000000006 -0.000000704 -0.000000339 43 1 -0.000000467 -0.000000831 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 60 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 3.73D-11 DEPred=-3.22D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00365 0.00544 0.00673 0.01103 Eigenvalues --- 0.01194 0.01454 0.01524 0.01613 0.01826 Eigenvalues --- 0.01842 0.01876 0.01959 0.02083 0.02119 Eigenvalues --- 0.02124 0.02150 0.02182 0.02189 0.02212 Eigenvalues --- 0.02226 0.02232 0.02254 0.02260 0.02283 Eigenvalues --- 0.02305 0.02357 0.02428 0.02507 0.02529 Eigenvalues --- 0.02602 0.03504 0.04349 0.05381 0.05465 Eigenvalues --- 0.05627 0.06194 0.06362 0.07218 0.07404 Eigenvalues --- 0.08106 0.08161 0.09305 0.12776 0.13164 Eigenvalues --- 0.15449 0.15689 0.15840 0.15887 0.15980 Eigenvalues --- 0.16001 0.16002 0.16010 0.16033 0.16111 Eigenvalues --- 0.16211 0.16508 0.19547 0.21488 0.22057 Eigenvalues --- 0.22830 0.23074 0.23310 0.23497 0.23679 Eigenvalues --- 0.23914 0.24330 0.24783 0.24912 0.24933 Eigenvalues --- 0.25063 0.25568 0.25856 0.26147 0.26393 Eigenvalues --- 0.27614 0.31243 0.32605 0.34165 0.34679 Eigenvalues --- 0.34927 0.35412 0.35533 0.35797 0.35853 Eigenvalues --- 0.35880 0.35953 0.35967 0.36046 0.36219 Eigenvalues --- 0.36450 0.36547 0.37083 0.38657 0.39551 Eigenvalues --- 0.40470 0.41055 0.41697 0.42400 0.42986 Eigenvalues --- 0.43880 0.44722 0.45232 0.46073 0.46236 Eigenvalues --- 0.46744 0.47257 0.47462 0.47661 0.49509 Eigenvalues --- 0.50001 0.51439 0.52304 0.52717 0.53669 Eigenvalues --- 0.53894 0.54516 0.54544 0.55924 0.57002 Eigenvalues --- 0.60965 0.67678 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.44765321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12365564D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05945 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09467 D82 -3.04722 0.00000 0.00000 0.00006 0.00006 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.744717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763647 2 9 0 -0.202198 7.355373 1.467769 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848805 5.714517 5.058413 6 7 0 4.823080 6.250502 1.485236 7 7 0 4.793590 8.246659 2.542669 8 7 0 4.713246 7.233137 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200841 15.905144 11 6 0 4.861754 7.604472 1.395133 12 6 0 4.718889 6.055207 2.782124 13 6 0 4.478855 7.502936 4.825542 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347463 3.270809 17 6 0 0.558524 8.047965 2.330409 18 6 0 0.530573 9.442692 2.312194 19 6 0 1.358809 10.109773 3.179680 20 6 0 2.142555 9.441792 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071199 6.442376 12.153585 27 6 0 0.701913 6.923082 13.395573 28 6 0 0.522759 8.296408 13.582289 29 6 0 0.718218 9.178822 12.516153 30 6 0 1.087092 8.688143 11.278261 31 6 0 0.141121 8.796492 14.864436 32 1 0 4.948576 8.130786 0.459510 33 1 0 4.647500 5.110848 3.293012 34 1 0 1.282531 6.268997 3.235239 35 1 0 -0.184748 9.941798 1.667760 36 1 0 2.662074 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213256 5.378389 12.028473 39 1 0 0.553348 6.244532 14.222635 40 1 0 0.579263 10.239666 12.664841 41 1 0 1.240738 9.359623 10.446698 42 1 0 4.764464 8.531447 5.012101 43 1 0 5.076204 6.831552 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423376 4.004130 4.627361 8 N 5.342677 5.295132 3.598164 2.868181 3.626760 9 N 2.595683 7.614726 4.747002 4.191295 4.212066 10 N 9.328705 14.554884 11.565241 11.689669 11.570505 11 C 7.256603 5.070596 4.619105 4.568129 5.105821 12 C 5.615690 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603397 4.428986 4.329052 24 C 2.555285 8.505837 6.071005 4.887391 4.827540 25 C 3.984971 9.724767 7.069511 6.342644 6.259059 26 C 4.674701 10.800082 8.419960 7.289485 7.174672 27 C 6.049220 11.969829 9.430324 8.624889 8.502014 28 C 6.750804 12.172620 9.283896 9.111701 9.004500 29 C 6.299867 11.235609 8.081774 8.380195 8.300453 30 C 4.993849 9.984202 6.884046 6.999969 6.936077 31 C 8.173380 13.478329 10.525550 10.534347 10.419829 32 H 8.281714 5.305500 5.159198 5.577372 6.049533 33 H 5.087058 5.647033 5.461673 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200232 5.055206 38 H 4.384648 10.836994 8.801003 7.132856 7.007043 39 H 6.735512 12.825421 10.453321 9.408152 9.270496 40 H 7.131293 11.588971 8.213124 9.008437 8.941279 41 H 4.941493 9.312371 5.944393 6.565592 6.533771 42 H 4.923965 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003990 16 C 4.105922 3.687596 3.426777 5.547986 12.852855 17 C 4.704427 4.245034 4.375070 6.593155 13.643001 18 C 5.412906 4.433613 4.861374 6.833119 13.613076 19 C 5.455849 3.959128 4.426220 6.114046 12.849010 20 C 4.903103 3.283760 3.448182 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463334 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128730 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754419 13.085428 35 H 6.223932 5.331305 5.868820 7.741075 14.256660 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718652 3.332259 7.688036 38 H 11.178160 10.536900 9.464312 4.064020 5.616910 39 H 13.433986 12.586095 11.606015 5.807212 3.477360 40 H 12.605832 11.144102 10.552584 4.838317 3.483999 41 H 10.139409 8.736998 8.110058 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976775 43 H 4.005090 3.236683 2.078638 4.667739 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652580 5.718220 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998103 26 C 11.465734 10.063788 8.150897 7.278056 8.207491 27 C 12.719243 11.381327 9.383335 8.532274 9.396854 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971823 10.977871 8.723330 7.906395 8.531138 30 C 10.634784 9.607634 7.385551 6.537023 7.205311 31 C 14.322270 13.208061 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460144 9.911736 8.189021 7.324065 8.347394 39 H 13.599875 12.176735 10.261508 9.419153 10.328401 40 H 12.340596 11.502796 9.173393 8.396888 8.898933 41 H 9.905713 9.042256 6.747599 5.921360 6.465528 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450817 4.267667 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511744 7.600304 7.965224 7.351661 6.274731 25 C 7.810266 8.809573 9.052887 8.381138 7.380232 26 C 8.931503 9.966722 10.302775 9.698634 8.690246 27 C 10.150833 11.123119 11.367458 10.721521 9.768432 28 C 10.383602 11.254679 11.328242 10.592523 9.718879 29 C 9.442444 10.249571 10.209095 9.404614 8.571379 30 C 8.121502 8.986281 9.014955 8.226900 7.325933 31 C 11.740396 12.563293 12.574897 11.821210 10.999289 32 H 4.678244 4.772807 4.967121 4.919567 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451328 9.125503 8.748518 7.655330 38 H 8.976646 10.080067 10.554180 10.035354 8.985731 39 H 11.031994 12.028193 12.332371 11.727563 10.764009 40 H 9.854999 10.564302 10.383393 9.518028 8.774139 41 H 7.452841 8.249849 8.165868 7.306588 6.442618 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727960 9.833636 9.944389 11.271183 33 H 4.653913 5.333426 6.746653 7.322652 8.772070 34 H 3.866933 4.577225 6.213448 6.550996 7.915314 35 H 5.999174 7.045131 9.116279 8.855920 9.879661 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833096 3.577475 5.319548 5.504428 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850004 12.820177 11.500742 33 H 9.647416 10.996072 11.533885 10.819149 9.446573 34 H 8.922534 10.197908 10.571144 9.742735 8.401229 35 H 11.125461 12.142504 12.048396 10.912612 9.775016 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565324 8.549970 7.267212 43 H 7.827236 9.079437 9.443453 8.635719 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960929 3.559166 0.000000 35 H 13.250289 5.575900 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377574 6.956359 10.033146 38 H 4.568981 12.464719 9.390095 8.838492 11.407168 39 H 2.663520 14.570504 11.726209 11.011593 13.108754 40 H 2.667009 13.134245 11.431820 10.255642 11.027612 41 H 4.587230 10.723900 8.990736 7.845945 8.912951 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679642 7.083293 8.472445 10.382553 8.888102 43 H 3.386476 6.145431 7.774566 9.896361 9.167228 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794878 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428663563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076170567 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3185 991. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000566 -0.000000061 -0.000000159 2 9 -0.000000917 0.000001074 0.000000339 3 9 0.000000443 -0.000000188 -0.000000000 4 8 -0.000000828 -0.000000073 -0.000000197 5 1 -0.000000868 0.000000208 -0.000000071 6 7 -0.000001243 -0.000000491 -0.000000499 7 7 -0.000000469 -0.000000571 -0.000000358 8 7 -0.000000622 -0.000000580 -0.000000429 9 7 0.000000317 -0.000000023 0.000000018 10 7 0.000001891 0.000000179 0.000000463 11 6 -0.000000851 -0.000000506 -0.000000430 12 6 -0.000001137 -0.000000551 -0.000000460 13 6 -0.000000342 -0.000000583 -0.000000363 14 6 -0.000000352 -0.000000182 -0.000000152 15 6 -0.000000286 0.000000211 0.000000046 16 6 -0.000000627 0.000000491 0.000000133 17 6 -0.000000547 0.000000774 0.000000287 18 6 -0.000000119 0.000000826 0.000000366 19 6 0.000000221 0.000000481 0.000000285 20 6 0.000000182 0.000000205 0.000000144 21 6 0.000000001 -0.000000080 -0.000000071 22 6 -0.000000067 -0.000000107 -0.000000040 23 6 -0.000000282 -0.000000044 -0.000000070 24 6 0.000000223 -0.000000014 0.000000053 25 6 0.000000542 0.000000034 0.000000112 26 6 0.000000439 0.000000007 0.000000126 27 6 0.000000771 0.000000073 0.000000187 28 6 0.000001247 0.000000115 0.000000305 29 6 0.000001372 0.000000093 0.000000343 30 6 0.000001012 0.000000094 0.000000249 31 6 0.000001612 0.000000120 0.000000336 32 1 -0.000000820 -0.000000479 -0.000000391 33 1 -0.000001331 -0.000000552 -0.000000542 34 1 -0.000000983 0.000000507 0.000000044 35 1 -0.000000067 0.000001068 0.000000509 36 1 0.000000369 -0.000000149 0.000000003 37 1 -0.000000465 -0.000000018 -0.000000095 38 1 0.000000078 -0.000000022 0.000000007 39 1 0.000000700 0.000000052 0.000000152 40 1 0.000001724 0.000000134 0.000000401 41 1 0.000001107 0.000000070 0.000000257 42 1 0.000000006 -0.000000715 -0.000000341 43 1 -0.000000472 -0.000000827 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000011 Search for a local minimum. Step number 61 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= -1.68D-11 DEPred=-7.74D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00085 0.00382 0.00552 0.00677 0.01105 Eigenvalues --- 0.01197 0.01452 0.01522 0.01613 0.01814 Eigenvalues --- 0.01842 0.01877 0.01959 0.02083 0.02119 Eigenvalues --- 0.02123 0.02143 0.02182 0.02189 0.02211 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02281 Eigenvalues --- 0.02305 0.02357 0.02428 0.02508 0.02529 Eigenvalues --- 0.02600 0.03493 0.04341 0.05380 0.05467 Eigenvalues --- 0.05626 0.06204 0.06370 0.07228 0.07420 Eigenvalues --- 0.08106 0.08163 0.09305 0.12776 0.13168 Eigenvalues --- 0.15447 0.15694 0.15836 0.15883 0.15980 Eigenvalues --- 0.16001 0.16002 0.16010 0.16031 0.16113 Eigenvalues --- 0.16214 0.16510 0.19547 0.21476 0.22055 Eigenvalues --- 0.22822 0.23072 0.23312 0.23488 0.23677 Eigenvalues --- 0.23911 0.24337 0.24775 0.24910 0.24933 Eigenvalues --- 0.25063 0.25575 0.25855 0.26148 0.26377 Eigenvalues --- 0.27619 0.31221 0.32621 0.34170 0.34682 Eigenvalues --- 0.34926 0.35409 0.35529 0.35794 0.35851 Eigenvalues --- 0.35880 0.35954 0.35968 0.36046 0.36219 Eigenvalues --- 0.36451 0.36546 0.37061 0.38603 0.39548 Eigenvalues --- 0.40451 0.41061 0.41700 0.42409 0.42987 Eigenvalues --- 0.43874 0.44730 0.45224 0.46064 0.46228 Eigenvalues --- 0.46742 0.47257 0.47446 0.47662 0.49490 Eigenvalues --- 0.50021 0.51431 0.52309 0.52718 0.53640 Eigenvalues --- 0.53860 0.54518 0.54560 0.55931 0.57000 Eigenvalues --- 0.60950 0.67706 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.22250099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.46967171D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00004 -0.00004 -3.05949 D80 0.08191 -0.00000 0.00000 -0.00004 -0.00004 0.08187 D81 0.09467 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04716 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.107059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.329646 7.763649 2 9 0 -0.202200 7.355354 1.467773 3 9 0 3.056413 10.102786 4.835386 4 8 0 2.796159 5.892594 5.092505 5 1 0 1.848816 5.714512 5.058415 6 7 0 4.823084 6.250510 1.485235 7 7 0 4.793583 8.246669 2.542666 8 7 0 4.713247 7.233147 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604480 1.395131 12 6 0 4.718896 6.055216 2.782124 13 6 0 4.478856 7.502945 4.825540 14 6 0 2.993710 7.285385 5.184842 15 6 0 2.087085 8.056258 4.170713 16 6 0 1.292216 7.347453 3.270810 17 6 0 0.558519 8.047951 2.330412 18 6 0 0.530560 9.442678 2.312195 19 6 0 1.358794 10.109764 3.179680 20 6 0 2.142544 9.441788 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764501 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071158 6.442372 12.153575 27 6 0 0.701870 6.923079 13.395562 28 6 0 0.522758 8.296410 13.582288 29 6 0 0.718260 9.178827 12.516162 30 6 0 1.087134 8.688146 11.278271 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948567 8.130794 0.459508 33 1 0 4.647513 5.110857 3.293013 34 1 0 1.282537 6.268987 3.235242 35 1 0 -0.184764 9.941780 1.667763 36 1 0 2.662069 8.883323 6.635869 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213178 5.378381 12.028455 39 1 0 0.553271 6.244527 14.222616 40 1 0 0.579337 10.239674 12.664858 41 1 0 1.240813 9.359629 10.446716 42 1 0 4.764460 8.531458 5.012099 43 1 0 5.076209 6.831565 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187262 3.423375 4.004129 4.627361 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191295 4.212065 10 N 9.328706 14.554881 11.565237 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105821 12 C 5.615691 5.256906 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329051 24 C 2.555285 8.505834 6.071004 4.887392 4.827540 25 C 3.984971 9.724764 7.069510 6.342644 6.259059 26 C 4.674702 10.800062 8.419961 7.289485 7.174665 27 C 6.049220 11.969811 9.430325 8.624889 8.502008 28 C 6.750805 12.172618 9.283894 9.111701 9.004500 29 C 6.299868 11.235622 8.081768 8.380196 8.300459 30 C 4.993850 9.984217 6.884041 6.999970 6.936084 31 C 8.173381 13.478327 10.525547 10.534347 10.419829 32 H 8.281714 5.305498 5.159197 5.577371 6.049532 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055205 38 H 4.384649 10.836961 8.801008 7.132857 7.007030 39 H 6.735512 12.825393 10.453323 9.408152 9.270486 40 H 7.131294 11.588996 8.213116 9.008437 8.941289 41 H 4.941494 9.312402 5.944385 6.565593 6.533784 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003988 16 C 4.105921 3.687595 3.426777 5.547984 12.852853 17 C 4.704426 4.245033 4.375069 6.593154 13.642998 18 C 5.412906 4.433612 4.861374 6.833117 13.613072 19 C 5.455849 3.959127 4.426220 6.114044 12.849005 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310492 10.463341 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128725 10.814240 10.111900 4.202458 3.503208 30 C 10.761177 9.499655 8.764413 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088805 3.569097 5.754418 13.085427 35 H 6.223932 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688039 38 H 11.178171 10.536914 9.464329 4.064023 5.616910 39 H 13.433994 12.586105 11.606028 5.807213 3.477360 40 H 12.605824 11.144089 10.552570 4.838314 3.483999 41 H 10.139400 8.736982 8.110042 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465740 10.063796 8.150909 7.278058 8.207486 27 C 12.719247 11.381334 9.383344 8.532276 9.396848 28 C 12.955014 11.801443 9.641624 8.811633 9.543717 29 C 11.971817 10.977866 8.723321 7.906393 8.531141 30 C 10.634778 9.607629 7.385540 6.537021 7.205315 31 C 14.322268 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460156 9.911751 8.189042 7.324070 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328393 40 H 12.340585 11.502786 9.173377 8.396884 8.898939 41 H 9.905701 9.042244 6.747579 5.921356 6.465537 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600302 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931492 9.966706 10.302759 9.698623 8.690240 27 C 10.150823 11.123104 11.367443 10.721510 9.768426 28 C 10.383600 11.254676 11.328238 10.592519 9.718876 29 C 9.442451 10.249581 10.209104 9.404618 8.571379 30 C 8.121511 8.986293 9.014966 8.226905 7.325935 31 C 11.740394 12.563290 12.574893 11.821206 10.999286 32 H 4.678242 4.772805 4.967119 4.919566 4.755414 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254654 8.451326 9.125501 8.748517 7.655328 38 H 8.976627 10.080041 10.554155 10.035338 8.985724 39 H 11.031977 12.028171 12.332348 11.727547 10.764001 40 H 9.855013 10.564321 10.383411 9.518038 8.774142 41 H 7.452860 8.249874 8.165892 7.306603 6.442625 42 H 4.060841 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772072 34 H 3.866934 4.577224 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577475 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820171 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446567 34 H 8.922523 10.197898 10.571143 9.742744 8.401239 35 H 11.125442 12.142486 12.048391 10.912622 9.775029 36 H 6.239737 7.306052 7.292040 6.200288 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565323 8.549958 7.267199 43 H 7.827253 9.079451 9.443455 8.635707 7.310723 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960928 3.559166 0.000000 35 H 13.250284 5.575899 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822961 37 H 6.583058 10.696673 7.377575 6.956358 10.033143 38 H 4.568980 12.464728 9.390110 8.838472 11.407138 39 H 2.663520 14.570511 11.726220 11.011576 13.108727 40 H 2.667009 13.134235 11.431811 10.255657 11.027634 41 H 4.587230 10.723890 8.990725 7.845965 8.912979 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472470 10.382571 8.888081 43 H 3.386476 6.145431 7.774596 9.896383 9.167207 41 42 43 41 H 0.000000 42 H 6.529703 0.000000 43 H 6.794851 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429588622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077095610 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2822. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 -0.000000086 -0.000000166 2 9 -0.000000901 0.000001099 0.000000364 3 9 0.000000493 -0.000000128 0.000000034 4 8 -0.000000823 -0.000000084 -0.000000199 5 1 -0.000000863 0.000000215 -0.000000069 6 7 -0.000001290 -0.000000508 -0.000000488 7 7 -0.000000454 -0.000000559 -0.000000363 8 7 -0.000000671 -0.000000583 -0.000000400 9 7 0.000000327 -0.000000036 0.000000031 10 7 0.000001887 0.000000175 0.000000459 11 6 -0.000000823 -0.000000508 -0.000000407 12 6 -0.000001080 -0.000000548 -0.000000506 13 6 -0.000000356 -0.000000613 -0.000000367 14 6 -0.000000326 -0.000000143 -0.000000143 15 6 -0.000000294 0.000000195 0.000000031 16 6 -0.000000642 0.000000503 0.000000126 17 6 -0.000000561 0.000000786 0.000000259 18 6 -0.000000110 0.000000812 0.000000377 19 6 0.000000216 0.000000467 0.000000268 20 6 0.000000116 0.000000175 0.000000096 21 6 0.000000007 -0.000000138 -0.000000059 22 6 -0.000000038 -0.000000055 -0.000000042 23 6 -0.000000280 -0.000000037 -0.000000049 24 6 0.000000173 -0.000000022 0.000000010 25 6 0.000000563 0.000000019 0.000000132 26 6 0.000000442 0.000000010 0.000000108 27 6 0.000000796 0.000000061 0.000000187 28 6 0.000001239 0.000000110 0.000000317 29 6 0.000001350 0.000000101 0.000000319 30 6 0.000001016 0.000000083 0.000000232 31 6 0.000001610 0.000000138 0.000000373 32 1 -0.000000821 -0.000000477 -0.000000391 33 1 -0.000001338 -0.000000559 -0.000000535 34 1 -0.000000979 0.000000514 0.000000053 35 1 -0.000000057 0.000001060 0.000000512 36 1 0.000000371 -0.000000142 0.000000003 37 1 -0.000000464 -0.000000009 -0.000000091 38 1 0.000000098 -0.000000017 0.000000007 39 1 0.000000703 0.000000054 0.000000162 40 1 0.000001716 0.000000139 0.000000406 41 1 0.000001096 0.000000067 0.000000246 42 1 0.000000006 -0.000000709 -0.000000340 43 1 -0.000000464 -0.000000823 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 62 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 8.19D-12 DEPred=-3.11D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00090 0.00372 0.00551 0.00673 0.01106 Eigenvalues --- 0.01194 0.01455 0.01523 0.01612 0.01819 Eigenvalues --- 0.01842 0.01876 0.01958 0.02083 0.02120 Eigenvalues --- 0.02123 0.02148 0.02182 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02260 0.02284 Eigenvalues --- 0.02305 0.02356 0.02428 0.02508 0.02528 Eigenvalues --- 0.02599 0.03494 0.04345 0.05378 0.05469 Eigenvalues --- 0.05623 0.06193 0.06366 0.07223 0.07428 Eigenvalues --- 0.08106 0.08161 0.09305 0.12774 0.13171 Eigenvalues --- 0.15443 0.15699 0.15833 0.15881 0.15980 Eigenvalues --- 0.16000 0.16002 0.16010 0.16030 0.16113 Eigenvalues --- 0.16214 0.16517 0.19538 0.21484 0.22054 Eigenvalues --- 0.22825 0.23072 0.23308 0.23479 0.23673 Eigenvalues --- 0.23912 0.24335 0.24775 0.24908 0.24932 Eigenvalues --- 0.25062 0.25574 0.25855 0.26153 0.26384 Eigenvalues --- 0.27619 0.31212 0.32643 0.34194 0.34672 Eigenvalues --- 0.34924 0.35409 0.35530 0.35793 0.35850 Eigenvalues --- 0.35880 0.35955 0.35969 0.36046 0.36220 Eigenvalues --- 0.36452 0.36549 0.37040 0.38608 0.39497 Eigenvalues --- 0.40426 0.41070 0.41695 0.42417 0.42987 Eigenvalues --- 0.43863 0.44724 0.45218 0.46071 0.46232 Eigenvalues --- 0.46725 0.47257 0.47441 0.47662 0.49451 Eigenvalues --- 0.50041 0.51433 0.52308 0.52711 0.53618 Eigenvalues --- 0.53854 0.54514 0.54543 0.55916 0.57002 Eigenvalues --- 0.60925 0.67701 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.38420572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04931459D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.926285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355373 1.467771 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714516 5.058413 6 7 0 4.823079 6.250502 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233138 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861753 7.604472 1.395132 12 6 0 4.718890 6.055207 2.782124 13 6 0 4.478856 7.502936 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347462 3.270809 17 6 0 0.558523 8.047965 2.330411 18 6 0 0.530572 9.442691 2.312195 19 6 0 1.358809 10.109773 3.179680 20 6 0 2.142555 9.441792 4.068038 21 6 0 2.642662 7.810296 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071197 6.442376 12.153585 27 6 0 0.701910 6.923082 13.395573 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718220 9.178823 12.516153 30 6 0 1.087094 8.688143 11.278261 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948574 8.130786 0.459509 33 1 0 4.647501 5.110848 3.293012 34 1 0 1.282531 6.268996 3.235240 35 1 0 -0.184750 9.941798 1.667762 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213252 5.378388 12.028472 39 1 0 0.553343 6.244532 14.222634 40 1 0 0.579266 10.239667 12.664842 41 1 0 1.240742 9.359623 10.446699 42 1 0 4.764464 8.531447 5.012101 43 1 0 5.076205 6.831552 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342677 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212065 10 N 9.328705 14.554882 11.565240 11.689669 11.570505 11 C 7.256603 5.070596 4.619104 4.568128 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887392 4.827540 25 C 3.984971 9.724765 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174672 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750805 12.172618 9.283896 9.111701 9.004500 29 C 6.299867 11.235608 8.081773 8.380195 8.300453 30 C 4.993849 9.984201 6.884046 6.999969 6.936077 31 C 8.173381 13.478327 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159197 5.577371 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123841 7.666864 5.200233 5.055205 38 H 4.384648 10.836991 8.801004 7.132856 7.007042 39 H 6.735512 12.825418 10.453321 9.408152 9.270495 40 H 7.131293 11.588970 8.213124 9.008437 8.941279 41 H 4.941493 9.312371 5.944393 6.565592 6.533771 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547985 12.852853 17 C 4.704427 4.245034 4.375070 6.593154 13.642999 18 C 5.412906 4.433613 4.861374 6.833118 13.613074 19 C 5.455849 3.959128 4.426220 6.114045 12.849008 20 C 4.903102 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085427 35 H 6.223932 5.331305 5.868820 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178161 10.536901 9.464313 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477360 40 H 12.605831 11.144101 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485970 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792672 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971823 10.977871 8.723330 7.906395 8.531138 30 C 10.634784 9.607634 7.385551 6.537023 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774477 38 H 11.460145 9.911738 8.189022 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502795 9.173392 8.396888 8.898933 41 H 9.905712 9.042256 6.747598 5.921360 6.465528 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192029 7.743261 6.631948 24 C 6.511743 7.600303 7.965223 7.351660 6.274730 25 C 7.810265 8.809572 9.052885 8.381137 7.380231 26 C 8.931502 9.966720 10.302773 9.698633 8.690245 27 C 10.150832 11.123117 11.367456 10.721519 9.768431 28 C 10.383600 11.254677 11.328240 10.592522 9.718878 29 C 9.442443 10.249570 10.209094 9.404613 8.571378 30 C 8.121501 8.986281 9.014954 8.226899 7.325933 31 C 11.740395 12.563291 12.574895 11.821208 10.999288 32 H 4.678244 4.772806 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125502 8.748518 7.655329 38 H 8.976644 10.080065 10.554177 10.035353 8.985731 39 H 11.031992 12.028191 12.332368 11.727561 10.764008 40 H 9.854998 10.564301 10.383392 9.518027 8.774138 41 H 7.452841 8.249849 8.165868 7.306588 6.442618 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772071 34 H 3.866933 4.577224 6.213447 6.550996 7.915313 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110158 5.919049 7.109614 43 H 2.833097 3.577475 5.319548 5.504428 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820177 11.500742 33 H 9.647418 10.996073 11.533885 10.819150 9.446573 34 H 8.922533 10.197907 10.571143 9.742735 8.401229 35 H 11.125459 12.142502 12.048394 10.912610 9.775015 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306939 9.453771 9.565324 8.549970 7.267212 43 H 7.827238 9.079439 9.443454 8.635719 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955301 4.960929 3.559166 0.000000 35 H 13.250287 5.575899 7.023543 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956359 10.033145 38 H 4.568981 12.464719 9.390097 8.838490 11.407166 39 H 2.663520 14.570505 11.726210 11.011591 13.108751 40 H 2.667009 13.134244 11.431820 10.255642 11.027611 41 H 4.587230 10.723899 8.990736 7.845945 8.912950 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472447 10.382555 8.888101 43 H 3.386476 6.145432 7.774568 9.896363 9.167228 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428963883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076470883 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3276 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000064 -0.000000136 2 9 -0.000000913 0.000001073 0.000000338 3 9 0.000000487 -0.000000153 0.000000032 4 8 -0.000000816 -0.000000088 -0.000000199 5 1 -0.000000877 0.000000209 -0.000000070 6 7 -0.000001238 -0.000000498 -0.000000499 7 7 -0.000000474 -0.000000563 -0.000000360 8 7 -0.000000629 -0.000000581 -0.000000437 9 7 0.000000321 -0.000000028 0.000000026 10 7 0.000001893 0.000000176 0.000000456 11 6 -0.000000848 -0.000000502 -0.000000412 12 6 -0.000001137 -0.000000551 -0.000000467 13 6 -0.000000356 -0.000000595 -0.000000355 14 6 -0.000000358 -0.000000137 -0.000000172 15 6 -0.000000263 0.000000146 0.000000065 16 6 -0.000000625 0.000000508 0.000000120 17 6 -0.000000549 0.000000815 0.000000292 18 6 -0.000000124 0.000000803 0.000000368 19 6 0.000000197 0.000000496 0.000000254 20 6 0.000000148 0.000000178 0.000000121 21 6 0.000000005 -0.000000111 -0.000000078 22 6 -0.000000066 -0.000000097 -0.000000022 23 6 -0.000000280 -0.000000032 -0.000000086 24 6 0.000000213 -0.000000027 0.000000044 25 6 0.000000546 0.000000026 0.000000119 26 6 0.000000440 0.000000009 0.000000095 27 6 0.000000773 0.000000058 0.000000180 28 6 0.000001249 0.000000102 0.000000297 29 6 0.000001374 0.000000111 0.000000333 30 6 0.000001025 0.000000071 0.000000229 31 6 0.000001598 0.000000141 0.000000385 32 1 -0.000000819 -0.000000477 -0.000000394 33 1 -0.000001333 -0.000000557 -0.000000537 34 1 -0.000000984 0.000000506 0.000000052 35 1 -0.000000059 0.000001061 0.000000515 36 1 0.000000365 -0.000000136 0.000000008 37 1 -0.000000462 -0.000000005 -0.000000101 38 1 0.000000077 -0.000000017 0.000000007 39 1 0.000000694 0.000000050 0.000000160 40 1 0.000001726 0.000000144 0.000000408 41 1 0.000001110 0.000000073 0.000000255 42 1 0.000000008 -0.000000703 -0.000000341 43 1 -0.000000464 -0.000000830 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 63 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -3.50D-11 DEPred=-2.93D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00081 0.00392 0.00547 0.00677 0.01113 Eigenvalues --- 0.01196 0.01459 0.01523 0.01613 0.01815 Eigenvalues --- 0.01842 0.01876 0.01959 0.02083 0.02119 Eigenvalues --- 0.02123 0.02140 0.02182 0.02189 0.02210 Eigenvalues --- 0.02226 0.02231 0.02254 0.02260 0.02280 Eigenvalues --- 0.02305 0.02356 0.02429 0.02508 0.02528 Eigenvalues --- 0.02598 0.03492 0.04340 0.05384 0.05468 Eigenvalues --- 0.05624 0.06205 0.06371 0.07231 0.07439 Eigenvalues --- 0.08108 0.08167 0.09308 0.12773 0.13172 Eigenvalues --- 0.15437 0.15707 0.15835 0.15883 0.15981 Eigenvalues --- 0.16000 0.16002 0.16010 0.16030 0.16113 Eigenvalues --- 0.16218 0.16512 0.19544 0.21531 0.22053 Eigenvalues --- 0.22840 0.23078 0.23308 0.23477 0.23675 Eigenvalues --- 0.23913 0.24339 0.24780 0.24909 0.24933 Eigenvalues --- 0.25063 0.25583 0.25856 0.26164 0.26409 Eigenvalues --- 0.27622 0.31244 0.32669 0.34190 0.34674 Eigenvalues --- 0.34923 0.35411 0.35531 0.35793 0.35850 Eigenvalues --- 0.35880 0.35956 0.35970 0.36046 0.36219 Eigenvalues --- 0.36453 0.36548 0.37070 0.38626 0.39472 Eigenvalues --- 0.40439 0.41078 0.41704 0.42428 0.42987 Eigenvalues --- 0.43863 0.44717 0.45222 0.46090 0.46247 Eigenvalues --- 0.46721 0.47256 0.47452 0.47665 0.49426 Eigenvalues --- 0.50057 0.51441 0.52307 0.52712 0.53616 Eigenvalues --- 0.53861 0.54508 0.54538 0.55908 0.57004 Eigenvalues --- 0.60925 0.67688 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.47580142D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.07022046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.961627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202198 7.355343 1.467772 3 9 0 3.056403 10.102787 4.835385 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714509 5.058416 6 7 0 4.823088 6.250515 1.485236 7 7 0 4.793580 8.246674 2.542666 8 7 0 4.713247 7.233152 3.432940 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168758 9.200846 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718901 6.055221 2.782125 13 6 0 4.478855 7.502951 4.825540 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087083 8.056256 4.170713 16 6 0 1.292217 7.347448 3.270810 17 6 0 0.558518 8.047943 2.330411 18 6 0 0.530553 9.442669 2.312193 19 6 0 1.358784 10.109759 3.179678 20 6 0 2.142537 9.441786 4.068036 21 6 0 2.642660 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630109 23 6 0 1.764507 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071133 6.442370 12.153569 27 6 0 0.701845 6.923078 13.395556 28 6 0 0.522759 8.296411 13.582288 29 6 0 0.718286 9.178829 12.516168 30 6 0 1.087160 8.688148 11.278277 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948565 8.130799 0.459507 33 1 0 4.647521 5.110862 3.293015 34 1 0 1.282542 6.268981 3.235242 35 1 0 -0.184773 9.941768 1.667761 36 1 0 2.662064 8.883324 6.635868 37 1 0 1.583624 4.618165 9.986174 38 1 0 1.213132 5.378377 12.028444 39 1 0 0.553227 6.244523 14.222605 40 1 0 0.579383 10.239679 12.664869 41 1 0 1.240857 9.359632 10.446727 42 1 0 4.764456 8.531465 5.012098 43 1 0 5.076210 6.831573 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153183 4.679870 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328707 14.554884 11.565235 11.689669 11.570506 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615691 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774352 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603396 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724765 7.069509 6.342644 6.259059 26 C 4.674702 10.800054 8.419962 7.289485 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172620 9.283892 9.111701 9.004501 29 C 6.299868 11.235634 8.081765 8.380196 8.300463 30 C 4.993850 9.984229 6.884038 6.999970 6.936088 31 C 8.173382 13.478329 10.525545 10.534347 10.419830 32 H 8.281714 5.305496 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123841 7.666863 5.200232 5.055205 38 H 4.384649 10.836944 8.801011 7.132857 7.007023 39 H 6.735513 12.825379 10.453324 9.408152 9.270481 40 H 7.131295 11.589014 8.213111 9.008437 8.941295 41 H 4.941495 9.312424 5.944379 6.565594 6.533792 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626719 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134278 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105921 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245032 4.375069 6.593155 13.642999 18 C 5.412906 4.433612 4.861375 6.833118 13.613073 19 C 5.455849 3.959128 4.426220 6.114044 12.849005 20 C 4.903103 3.283760 3.448182 5.019284 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310495 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846359 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128722 10.814236 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821624 31 C 14.401589 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106390 34 H 3.949472 4.088804 3.569096 5.754419 13.085429 35 H 6.223932 5.331304 5.868821 7.741074 14.256655 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242545 8.881200 7.718652 3.332259 7.688041 38 H 11.178177 10.536922 9.464338 4.064025 5.616909 39 H 13.433998 12.586110 11.606034 5.807214 3.477361 40 H 12.605818 11.144080 10.552562 4.838313 3.483999 41 H 10.139394 8.736973 8.110032 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236683 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034696 6.144088 6.998101 26 C 11.465743 10.063799 8.150915 7.278059 8.207483 27 C 12.719250 11.381337 9.383349 8.532277 9.396846 28 C 12.955014 11.801443 9.641623 8.811633 9.543717 29 C 11.971813 10.977862 8.723314 7.906392 8.531144 30 C 10.634774 9.607624 7.385533 6.537020 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987078 6.583046 5.670556 6.774476 38 H 11.460162 9.911758 8.189053 7.324073 8.347381 39 H 13.599887 12.176751 10.261531 9.419157 10.328389 40 H 12.340579 11.502779 9.173366 8.396882 8.898943 41 H 9.905695 9.042237 6.747566 5.921354 6.465543 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267666 23 C 6.403465 7.596333 8.192027 7.743259 6.631947 24 C 6.511743 7.600302 7.965222 7.351658 6.274729 25 C 7.810265 8.809571 9.052884 8.381135 7.380230 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150819 11.123098 11.367436 10.721505 9.768424 28 C 10.383601 11.254677 11.328239 10.592519 9.718875 29 C 9.442458 10.249590 10.209112 9.404622 8.571381 30 C 8.121518 8.986303 9.014974 8.226911 7.325937 31 C 11.740395 12.563292 12.574893 11.821205 10.999285 32 H 4.678241 4.772804 4.967119 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125501 8.748517 7.655328 38 H 8.976617 10.080028 10.554142 10.035330 8.985721 39 H 11.031970 12.028160 12.332337 11.727540 10.763998 40 H 9.855023 10.564335 10.383424 9.518046 8.774145 41 H 7.452873 8.249892 8.165909 7.306613 6.442629 42 H 4.060841 5.011502 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915314 35 H 5.999173 7.045130 9.116276 8.855917 9.879657 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647429 10.996082 11.533886 10.819141 9.446563 34 H 8.922518 10.197894 10.571145 9.742751 8.401247 35 H 11.125433 12.142478 12.048392 10.912632 9.775039 36 H 6.239739 7.306053 7.292039 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453786 9.565322 8.549950 7.267190 43 H 7.827262 9.079458 9.443454 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960926 3.559166 0.000000 35 H 13.250285 5.575898 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377574 6.956359 10.033144 38 H 4.568980 12.464734 9.390118 8.838462 11.407122 39 H 2.663520 14.570514 11.726226 11.011569 13.108713 40 H 2.667009 13.134230 11.431805 10.255669 11.027651 41 H 4.587230 10.723884 8.990718 7.845979 8.912999 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472483 10.382581 8.888067 43 H 3.386476 6.145431 7.774613 9.896395 9.167192 41 42 43 41 H 0.000000 42 H 6.529686 0.000000 43 H 6.794833 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429492509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076999497 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1762 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2316 1444. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000102 -0.000000218 2 9 -0.000000893 0.000001114 0.000000382 3 9 0.000000469 -0.000000146 0.000000014 4 8 -0.000000865 -0.000000105 -0.000000191 5 1 -0.000000821 0.000000227 -0.000000068 6 7 -0.000001319 -0.000000515 -0.000000461 7 7 -0.000000452 -0.000000553 -0.000000371 8 7 -0.000000690 -0.000000584 -0.000000368 9 7 0.000000321 -0.000000053 0.000000032 10 7 0.000001879 0.000000180 0.000000475 11 6 -0.000000802 -0.000000506 -0.000000419 12 6 -0.000001054 -0.000000562 -0.000000542 13 6 -0.000000352 -0.000000610 -0.000000381 14 6 -0.000000285 -0.000000189 -0.000000096 15 6 -0.000000324 0.000000300 0.000000006 16 6 -0.000000661 0.000000491 0.000000124 17 6 -0.000000579 0.000000706 0.000000228 18 6 -0.000000107 0.000000839 0.000000372 19 6 0.000000280 0.000000446 0.000000333 20 6 0.000000112 0.000000195 0.000000087 21 6 -0.000000002 -0.000000137 -0.000000040 22 6 -0.000000031 -0.000000019 -0.000000068 23 6 -0.000000285 -0.000000021 -0.000000006 24 6 0.000000169 -0.000000011 -0.000000004 25 6 0.000000566 0.000000016 0.000000133 26 6 0.000000439 0.000000018 0.000000125 27 6 0.000000803 0.000000071 0.000000193 28 6 0.000001234 0.000000124 0.000000325 29 6 0.000001343 0.000000081 0.000000313 30 6 0.000001003 0.000000098 0.000000257 31 6 0.000001630 0.000000117 0.000000322 32 1 -0.000000823 -0.000000476 -0.000000386 33 1 -0.000001339 -0.000000548 -0.000000537 34 1 -0.000000975 0.000000518 0.000000048 35 1 -0.000000070 0.000001068 0.000000499 36 1 0.000000383 -0.000000154 -0.000000007 37 1 -0.000000469 -0.000000018 -0.000000083 38 1 0.000000106 -0.000000020 0.000000009 39 1 0.000000708 0.000000060 0.000000156 40 1 0.000001714 0.000000127 0.000000403 41 1 0.000001090 0.000000061 0.000000247 42 1 0.000000005 -0.000000715 -0.000000341 43 1 -0.000000472 -0.000000813 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 64 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= 3.46D-11 DEPred=-6.96D-12 R=-4.96D+00 Trust test=-4.96D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00111 0.00341 0.00552 0.00661 0.01098 Eigenvalues --- 0.01193 0.01450 0.01529 0.01612 0.01827 Eigenvalues --- 0.01842 0.01876 0.01958 0.02083 0.02120 Eigenvalues --- 0.02123 0.02145 0.02182 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02286 Eigenvalues --- 0.02305 0.02356 0.02429 0.02508 0.02527 Eigenvalues --- 0.02598 0.03493 0.04343 0.05382 0.05470 Eigenvalues --- 0.05618 0.06156 0.06363 0.07206 0.07397 Eigenvalues --- 0.08106 0.08162 0.09305 0.12773 0.13166 Eigenvalues --- 0.15345 0.15702 0.15827 0.15885 0.15980 Eigenvalues --- 0.16000 0.16002 0.16009 0.16030 0.16110 Eigenvalues --- 0.16215 0.16468 0.19478 0.21467 0.22052 Eigenvalues --- 0.22848 0.23079 0.23308 0.23485 0.23675 Eigenvalues --- 0.23914 0.24344 0.24784 0.24910 0.24931 Eigenvalues --- 0.25061 0.25587 0.25859 0.26174 0.26481 Eigenvalues --- 0.27615 0.31212 0.32713 0.34180 0.34675 Eigenvalues --- 0.34924 0.35411 0.35531 0.35794 0.35854 Eigenvalues --- 0.35881 0.35956 0.35967 0.36046 0.36217 Eigenvalues --- 0.36452 0.36540 0.37069 0.38636 0.39477 Eigenvalues --- 0.40424 0.41118 0.41701 0.42449 0.42988 Eigenvalues --- 0.43860 0.44711 0.45221 0.46115 0.46270 Eigenvalues --- 0.46714 0.47254 0.47444 0.47673 0.49393 Eigenvalues --- 0.50111 0.51426 0.52310 0.52716 0.53598 Eigenvalues --- 0.53862 0.54465 0.54545 0.55915 0.57005 Eigenvalues --- 0.60917 0.67707 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.91416125D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11371014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00006 0.00006 -3.05946 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04722 0.00000 0.00000 0.00006 0.00006 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.448919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763647 2 9 0 -0.202193 7.355372 1.467762 3 9 0 3.056421 10.102786 4.835389 4 8 0 2.796146 5.892594 5.092503 5 1 0 1.848802 5.714518 5.058412 6 7 0 4.823080 6.250502 1.485238 7 7 0 4.793589 8.246660 2.542670 8 7 0 4.713245 7.233138 3.432943 9 7 0 1.924706 7.702227 8.771195 10 7 0 -0.168754 9.200841 15.905145 11 6 0 4.861754 7.604472 1.395135 12 6 0 4.718890 6.055207 2.782127 13 6 0 4.478853 7.502937 4.825543 14 6 0 2.993705 7.285385 5.184841 15 6 0 2.087087 8.056263 4.170711 16 6 0 1.292217 7.347462 3.270805 17 6 0 0.558527 8.047965 2.330404 18 6 0 0.530575 9.442691 2.312188 19 6 0 1.358809 10.109773 3.179676 20 6 0 2.142552 9.441792 4.068036 21 6 0 2.642658 7.810297 6.510543 22 6 0 2.259800 7.094263 7.630108 23 6 0 1.764491 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080969 26 6 0 1.071198 6.442375 12.153586 27 6 0 0.701912 6.923081 13.395574 28 6 0 0.522761 8.296408 13.582290 29 6 0 0.718222 9.178822 12.516155 30 6 0 1.087096 8.688143 11.278263 31 6 0 0.141123 8.796491 14.864437 32 1 0 4.948576 8.130785 0.459512 33 1 0 4.647500 5.110848 3.293015 34 1 0 1.282534 6.268996 3.235236 35 1 0 -0.184745 9.941797 1.667752 36 1 0 2.662069 8.883322 6.635870 37 1 0 1.583597 4.618167 9.986170 38 1 0 1.213253 5.378388 12.028473 39 1 0 0.553346 6.244531 14.222635 40 1 0 0.579269 10.239666 12.664844 41 1 0 1.240744 9.359623 10.446701 42 1 0 4.764461 8.531448 5.012103 43 1 0 5.076200 6.831553 5.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046834 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226057 0.000000 5 H 2.758954 4.448792 4.556860 0.964538 0.000000 6 N 6.854913 5.145329 5.402285 4.153182 4.679870 7 N 6.506837 5.187259 3.423377 4.004129 4.627361 8 N 5.342676 5.295131 3.598166 2.868182 3.626761 9 N 2.595683 7.614731 4.747002 4.191295 4.212066 10 N 9.328705 14.554893 11.565240 11.689669 11.570506 11 C 7.256601 5.070590 4.619106 4.568128 5.105820 12 C 5.615688 5.256904 4.833485 3.010187 3.678987 13 C 4.290972 5.762695 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512658 3.610814 2.360013 2.456406 2.515664 16 C 5.013669 2.341855 3.626588 2.774352 2.484318 17 C 6.301080 1.342583 4.091053 4.157133 3.814684 18 C 7.037329 2.367890 3.630725 5.046400 4.814431 19 C 6.679939 3.599180 2.371354 4.848654 4.804999 20 C 5.529462 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869294 2.389975 2.670428 22 C 1.769911 6.641091 4.182854 2.858516 2.947242 23 C 1.690541 8.364384 6.603397 4.428986 4.329054 24 C 2.555285 8.505843 6.071005 4.887391 4.827541 25 C 3.984971 9.724774 7.069511 6.342644 6.259060 26 C 4.674701 10.800088 8.419960 7.289485 7.174673 27 C 6.049220 11.969836 9.430324 8.624889 8.502015 28 C 6.750805 12.172629 9.283896 9.111701 9.004501 29 C 6.299867 11.235618 8.081773 8.380195 8.300454 30 C 4.993849 9.984210 6.884045 6.999969 6.936078 31 C 8.173381 13.478338 10.525549 10.534347 10.419830 32 H 8.281713 5.305493 5.159199 5.577370 6.049531 33 H 5.087057 5.647031 5.461674 2.697554 3.363593 34 H 4.720890 2.551193 4.517201 2.425313 1.987984 35 H 8.016448 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123849 7.666864 5.200233 5.055207 38 H 4.384648 10.836999 8.801003 7.132856 7.007043 39 H 6.735512 12.825427 10.453321 9.408152 9.270497 40 H 7.131293 11.588981 8.213123 9.008437 8.941280 41 H 4.941493 9.312380 5.944392 6.565592 6.533773 42 H 4.923963 6.213949 2.327602 3.293065 4.054418 43 H 3.969366 6.626719 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040938 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704418 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616943 12.003992 16 C 4.105918 3.687593 3.426776 5.547989 12.852860 17 C 4.704423 4.245031 4.375068 6.593160 13.643008 18 C 5.412903 4.433610 4.861373 6.833124 13.613084 19 C 5.455847 3.959126 4.426219 6.114049 12.849015 20 C 4.903102 3.283760 3.448182 5.019287 12.063057 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501369 7.970775 6.863667 2.299955 7.750607 24 C 8.871693 7.989648 7.031736 1.340901 6.842422 25 C 10.289099 9.285015 8.389391 2.432669 5.374358 26 C 11.310485 10.463333 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111906 4.202459 3.503208 30 C 10.761180 9.499662 8.764419 2.821172 4.821624 31 C 14.401589 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949469 4.088803 3.569095 5.754422 13.085433 35 H 6.223928 5.331301 5.868819 7.741082 14.256670 36 H 6.175007 4.658647 4.145983 2.549177 9.697105 37 H 9.242544 8.881199 7.718650 3.332259 7.688036 38 H 11.178159 10.536899 9.464311 4.064020 5.616910 39 H 13.433985 12.586094 11.606014 5.807212 3.477360 40 H 12.605830 11.144100 10.552581 4.838316 3.483999 41 H 10.139407 8.736996 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976772 43 H 4.005090 3.236683 2.078637 4.667736 11.943417 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585913 2.540772 1.563544 0.000000 16 C 4.040518 3.694701 3.549089 2.561728 1.394291 17 C 4.425966 4.635057 4.678860 3.828764 2.392340 18 C 4.793657 5.407205 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393625 20 C 4.232518 4.445226 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468418 2.417431 22 C 6.775350 5.534409 3.599554 2.560170 3.594816 23 C 8.822358 7.251931 5.671772 4.726471 5.816652 24 C 8.984421 7.652578 5.718218 4.781010 5.730815 25 C 10.335721 9.076470 7.034694 6.144088 6.998105 26 C 11.465733 10.063786 8.150896 7.278056 8.207494 27 C 12.719242 11.381326 9.383333 8.532275 9.396857 28 C 12.955014 11.801441 9.641622 8.811633 9.543721 29 C 11.971822 10.977869 8.723327 7.906395 8.531141 30 C 10.634782 9.607632 7.385548 6.537023 7.205314 31 C 14.322268 13.208059 11.012201 10.203688 10.894517 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240316 3.472687 3.777319 2.786057 2.171806 35 H 5.568173 6.355552 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987076 6.583044 5.670557 6.774480 38 H 11.460143 9.911735 8.189020 7.324066 8.347396 39 H 13.599874 12.176733 10.261507 9.419153 10.328404 40 H 12.340594 11.502794 9.173390 8.396888 8.898936 41 H 9.905711 9.042254 6.747596 5.921360 6.465531 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540312 4.676927 4.975117 4.246238 2.979550 22 C 4.472566 5.647188 6.065114 5.450819 4.267669 23 C 6.403470 7.596340 8.192035 7.743265 6.631950 24 C 6.511748 7.600309 7.965230 7.351664 6.274733 25 C 7.810271 8.809579 9.052893 8.381142 7.380234 26 C 8.931508 9.966727 10.302780 9.698638 8.690248 27 C 10.150838 11.123125 11.367464 10.721525 9.768434 28 C 10.383607 11.254685 11.328249 10.592528 9.718881 29 C 9.442449 10.249579 10.209103 9.404619 8.571381 30 C 8.121507 8.986289 9.014963 8.226905 7.325936 31 C 11.740401 12.563300 12.574904 11.821215 10.999291 32 H 4.678239 4.772801 4.967116 4.919564 4.755413 33 H 4.032476 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864128 4.852874 3.892036 2.678722 37 H 7.254660 8.451334 9.125508 8.748522 7.655332 38 H 8.976650 10.080072 10.554184 10.035357 8.985733 39 H 11.031998 12.028199 12.332376 11.727566 10.764011 40 H 9.855004 10.564310 10.383402 9.518034 8.774142 41 H 7.452847 8.249857 8.165877 7.306594 6.442621 42 H 4.060840 5.011501 5.103499 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727958 9.833635 9.944387 11.271181 33 H 4.653913 5.333425 6.746651 7.322650 8.772068 34 H 3.866935 4.577228 6.213452 6.551001 7.915319 35 H 5.999176 7.045135 9.116286 8.855927 9.879669 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897792 6.110156 5.919046 7.109611 43 H 2.833095 3.577472 5.319544 5.504424 6.824486 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668738 13.850003 12.820176 11.500741 33 H 9.647415 10.996070 11.533883 10.819147 9.446571 34 H 8.922538 10.197913 10.571149 9.742741 8.401235 35 H 11.125468 12.142512 12.048406 10.912622 9.775026 36 H 6.239734 7.306050 7.292041 6.200292 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306936 9.453768 9.565321 8.549967 7.267209 43 H 7.827234 9.079434 9.443450 8.635714 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955308 4.960924 3.559164 0.000000 35 H 13.250299 5.575893 7.023541 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822964 37 H 6.583055 10.696672 7.377572 6.956364 10.033153 38 H 4.568981 12.464718 9.390094 8.838496 11.407174 39 H 2.663520 14.570503 11.726207 11.011597 13.108762 40 H 2.667009 13.134244 11.431818 10.255648 11.027623 41 H 4.587230 10.723899 8.990734 7.845951 8.912961 42 H 10.886413 4.573895 3.830071 4.516610 6.137459 43 H 10.818437 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288180 0.000000 41 H 4.095053 4.776091 4.284039 4.943076 2.476325 42 H 2.679643 7.083291 8.472445 10.382552 8.888098 43 H 3.386476 6.145427 7.774564 9.896358 9.167224 41 42 43 41 H 0.000000 42 H 6.529725 0.000000 43 H 6.794873 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428479910 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075986884 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2083 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000560 -0.000000131 -0.000000122 2 9 -0.000000882 0.000001097 0.000000370 3 9 0.000000541 -0.000000140 0.000000080 4 8 -0.000000896 -0.000000159 -0.000000168 5 1 -0.000000797 0.000000210 -0.000000066 6 7 -0.000001237 -0.000000512 -0.000000464 7 7 -0.000000488 -0.000000563 -0.000000406 8 7 -0.000000654 -0.000000602 -0.000000389 9 7 0.000000339 -0.000000048 -0.000000049 10 7 0.000001882 0.000000183 0.000000473 11 6 -0.000000827 -0.000000460 -0.000000425 12 6 -0.000001138 -0.000000578 -0.000000531 13 6 -0.000000417 -0.000000625 -0.000000348 14 6 -0.000000199 -0.000000045 -0.000000211 15 6 -0.000000297 0.000000099 0.000000115 16 6 -0.000000617 0.000000536 0.000000127 17 6 -0.000000584 0.000000751 0.000000225 18 6 -0.000000109 0.000000850 0.000000404 19 6 0.000000194 0.000000527 0.000000215 20 6 0.000000074 0.000000149 0.000000077 21 6 -0.000000030 -0.000000116 -0.000000129 22 6 -0.000000123 -0.000000004 0.000000055 23 6 -0.000000290 -0.000000004 -0.000000077 24 6 0.000000223 -0.000000080 0.000000053 25 6 0.000000540 0.000000005 0.000000132 26 6 0.000000450 -0.000000012 0.000000071 27 6 0.000000766 0.000000026 0.000000193 28 6 0.000001235 0.000000116 0.000000328 29 6 0.000001381 0.000000144 0.000000310 30 6 0.000001026 0.000000086 0.000000229 31 6 0.000001618 0.000000127 0.000000361 32 1 -0.000000820 -0.000000480 -0.000000382 33 1 -0.000001336 -0.000000538 -0.000000526 34 1 -0.000000989 0.000000518 0.000000051 35 1 -0.000000056 0.000001044 0.000000533 36 1 0.000000381 -0.000000130 -0.000000000 37 1 -0.000000458 0.000000014 -0.000000121 38 1 0.000000069 0.000000004 0.000000017 39 1 0.000000693 0.000000053 0.000000151 40 1 0.000001730 0.000000140 0.000000406 41 1 0.000001111 0.000000070 0.000000263 42 1 0.000000011 -0.000000707 -0.000000339 43 1 -0.000000460 -0.000000811 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000025 Search for a local minimum. Step number 65 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -5.87D-11 DEPred=-9.45D-12 R= 6.21D+00 Trust test= 6.21D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00372 0.00542 0.00674 0.01109 Eigenvalues --- 0.01196 0.01452 0.01528 0.01613 0.01818 Eigenvalues --- 0.01842 0.01877 0.01963 0.02084 0.02118 Eigenvalues --- 0.02123 0.02135 0.02182 0.02189 0.02209 Eigenvalues --- 0.02226 0.02232 0.02254 0.02259 0.02281 Eigenvalues --- 0.02305 0.02357 0.02432 0.02507 0.02527 Eigenvalues --- 0.02595 0.03516 0.04351 0.05397 0.05471 Eigenvalues --- 0.05625 0.06194 0.06370 0.07229 0.07404 Eigenvalues --- 0.08112 0.08175 0.09308 0.12773 0.13164 Eigenvalues --- 0.15428 0.15695 0.15844 0.15891 0.15982 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16115 Eigenvalues --- 0.16214 0.16498 0.19504 0.21554 0.22052 Eigenvalues --- 0.22862 0.23083 0.23310 0.23489 0.23678 Eigenvalues --- 0.23920 0.24344 0.24795 0.24916 0.24931 Eigenvalues --- 0.25063 0.25602 0.25859 0.26178 0.26509 Eigenvalues --- 0.27627 0.31309 0.32731 0.34194 0.34652 Eigenvalues --- 0.34921 0.35414 0.35538 0.35800 0.35858 Eigenvalues --- 0.35881 0.35956 0.35966 0.36047 0.36218 Eigenvalues --- 0.36453 0.36544 0.37071 0.38746 0.39464 Eigenvalues --- 0.40529 0.41144 0.41721 0.42454 0.42990 Eigenvalues --- 0.43859 0.44729 0.45233 0.46127 0.46296 Eigenvalues --- 0.46705 0.47255 0.47476 0.47676 0.49375 Eigenvalues --- 0.50126 0.51474 0.52305 0.52712 0.53705 Eigenvalues --- 0.53890 0.54463 0.54552 0.55921 0.57012 Eigenvalues --- 0.60921 0.67610 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.18853252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50956 0.49044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 -0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 -0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 -0.00003 0.00000 -0.00003 -3.05949 D80 0.08191 -0.00000 -0.00003 0.00000 -0.00003 0.08188 D81 0.09466 -0.00000 -0.00003 0.00000 -0.00003 0.09463 D82 -3.04716 -0.00000 -0.00003 0.00000 -0.00003 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.159069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202202 7.355358 1.467776 3 9 0 3.056417 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058415 6 7 0 4.823082 6.250509 1.485234 7 7 0 4.793584 8.246667 2.542666 8 7 0 4.713247 7.233145 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168761 9.200845 15.905140 11 6 0 4.861750 7.604480 1.395130 12 6 0 4.718895 6.055215 2.782122 13 6 0 4.478858 7.502943 4.825540 14 6 0 2.993712 7.285385 5.184842 15 6 0 2.087087 8.056258 4.170714 16 6 0 1.292216 7.347455 3.270812 17 6 0 0.558519 8.047954 2.330414 18 6 0 0.530561 9.442680 2.312198 19 6 0 1.358797 10.109766 3.179682 20 6 0 2.142547 9.441788 4.068039 21 6 0 2.642664 7.810297 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764499 5.490336 9.380836 24 6 0 1.654690 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071164 6.442373 12.153576 27 6 0 0.701876 6.923080 13.395563 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718252 9.178826 12.516160 30 6 0 1.087127 8.688146 11.278268 31 6 0 0.141118 8.796494 14.864433 32 1 0 4.948567 8.130794 0.459507 33 1 0 4.647512 5.110855 3.293011 34 1 0 1.282536 6.268988 3.235244 35 1 0 -0.184764 9.941783 1.667767 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583609 4.618166 9.986171 38 1 0 1.213190 5.378383 12.028458 39 1 0 0.553282 6.244528 14.222618 40 1 0 0.579324 10.239673 12.664854 41 1 0 1.240801 9.359628 10.446712 42 1 0 4.764462 8.531456 5.012098 43 1 0 5.076210 6.831562 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679870 7 N 6.506840 5.187263 3.423374 4.004129 4.627361 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328706 14.554876 11.565238 11.689669 11.570505 11 C 7.256604 5.070597 4.619103 4.568128 5.105821 12 C 5.615692 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157134 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364372 6.603397 4.428986 4.329051 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800061 8.419962 7.289485 7.174666 27 C 6.049220 11.969809 9.430325 8.624889 8.502009 28 C 6.750805 12.172613 9.283895 9.111701 9.004500 29 C 6.299868 11.235615 8.081770 8.380196 8.300458 30 C 4.993849 9.984210 6.884042 6.999970 6.936082 31 C 8.173381 13.478322 10.525548 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049532 33 H 5.087061 5.647034 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631956 37 H 2.421529 9.123837 7.666864 5.200232 5.055204 38 H 4.384649 10.836962 8.801008 7.132857 7.007032 39 H 6.735512 12.825392 10.453323 9.408152 9.270488 40 H 7.131294 11.588987 8.213118 9.008437 8.941287 41 H 4.941494 9.312392 5.944386 6.565593 6.533781 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547982 12.852850 17 C 4.704428 4.245035 4.375070 6.593151 13.642994 18 C 5.412907 4.433614 4.861375 6.833115 13.613068 19 C 5.455849 3.959128 4.426220 6.114042 12.849003 20 C 4.903102 3.283759 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310492 10.463340 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499657 8.764415 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949474 4.088807 3.569098 5.754416 13.085424 35 H 6.223933 5.331306 5.868821 7.741070 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881202 7.718654 3.332259 7.688039 38 H 11.178171 10.536913 9.464327 4.064022 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477360 40 H 12.605825 11.144091 10.552573 4.838315 3.483999 41 H 10.139402 8.736985 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984423 7.652582 5.718222 4.781010 5.730810 25 C 10.335722 9.076474 7.034698 6.144088 6.998100 26 C 11.465740 10.063796 8.150908 7.278057 8.207485 27 C 12.719247 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641626 8.811633 9.543715 29 C 11.971818 10.977868 8.723324 7.906394 8.531139 30 C 10.634779 9.607630 7.385543 6.537022 7.205312 31 C 14.322269 13.208062 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777322 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774475 38 H 11.460155 9.911750 8.189039 7.324069 8.347386 39 H 13.599883 12.176745 10.261522 9.419155 10.328393 40 H 12.340587 11.502788 9.173380 8.396885 8.898936 41 H 9.905703 9.042247 6.747583 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367441 10.721509 9.768426 28 C 10.383597 11.254672 11.328235 10.592517 9.718875 29 C 9.442447 10.249575 10.209098 9.404614 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325933 31 C 11.740391 12.563286 12.574889 11.821203 10.999285 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451324 9.125498 8.748515 7.655328 38 H 8.976627 10.080042 10.554155 10.035339 8.985724 39 H 11.031977 12.028170 12.332348 11.727547 10.764001 40 H 9.855007 10.564313 10.383404 9.518033 8.774140 41 H 7.452854 8.249866 8.165884 7.306597 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746657 7.322654 8.772073 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577477 5.319552 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996080 11.533887 10.819147 9.446569 34 H 8.922522 10.197897 10.571140 9.742740 8.401235 35 H 11.125440 12.142484 12.048387 10.912615 9.775022 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453781 9.565325 8.549961 7.267202 43 H 7.827253 9.079452 9.443457 8.635711 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955299 4.960929 3.559167 0.000000 35 H 13.250279 5.575901 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464727 9.390110 8.838473 11.407139 39 H 2.663520 14.570510 11.726220 11.011576 13.108726 40 H 2.667009 13.134236 11.431814 10.255652 11.027625 41 H 4.587230 10.723891 8.990728 7.845959 8.912970 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472467 10.382570 8.888085 43 H 3.386476 6.145434 7.774594 9.896382 9.167213 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794857 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429691455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077198455 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000070 -0.000000142 2 9 -0.000000913 0.000001081 0.000000343 3 9 0.000000449 -0.000000168 0.000000005 4 8 -0.000000818 -0.000000100 -0.000000206 5 1 -0.000000866 0.000000224 -0.000000068 6 7 -0.000001255 -0.000000510 -0.000000487 7 7 -0.000000461 -0.000000543 -0.000000362 8 7 -0.000000647 -0.000000595 -0.000000415 9 7 0.000000313 -0.000000076 0.000000076 10 7 0.000001889 0.000000177 0.000000465 11 6 -0.000000842 -0.000000506 -0.000000413 12 6 -0.000001119 -0.000000556 -0.000000491 13 6 -0.000000333 -0.000000597 -0.000000361 14 6 -0.000000388 -0.000000184 -0.000000120 15 6 -0.000000262 0.000000230 0.000000034 16 6 -0.000000639 0.000000497 0.000000109 17 6 -0.000000574 0.000000765 0.000000272 18 6 -0.000000144 0.000000763 0.000000338 19 6 0.000000259 0.000000559 0.000000322 20 6 0.000000187 0.000000175 0.000000143 21 6 0.000000005 -0.000000131 -0.000000026 22 6 -0.000000032 -0.000000066 -0.000000073 23 6 -0.000000284 0.000000002 -0.000000072 24 6 0.000000197 -0.000000005 0.000000027 25 6 0.000000559 0.000000017 0.000000108 26 6 0.000000450 0.000000031 0.000000083 27 6 0.000000793 0.000000054 0.000000179 28 6 0.000001251 0.000000099 0.000000283 29 6 0.000001359 0.000000105 0.000000310 30 6 0.000001012 0.000000051 0.000000238 31 6 0.000001601 0.000000144 0.000000387 32 1 -0.000000819 -0.000000475 -0.000000396 33 1 -0.000001338 -0.000000555 -0.000000537 34 1 -0.000000980 0.000000499 0.000000054 35 1 -0.000000074 0.000001080 0.000000490 36 1 0.000000367 -0.000000144 0.000000001 37 1 -0.000000462 0.000000002 -0.000000105 38 1 0.000000093 -0.000000014 0.000000012 39 1 0.000000704 0.000000054 0.000000165 40 1 0.000001715 0.000000139 0.000000408 41 1 0.000001096 0.000000069 0.000000256 42 1 0.000000005 -0.000000696 -0.000000341 43 1 -0.000000468 -0.000000826 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000012 Search for a local minimum. Step number 66 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 4.91D-11 DEPred=-8.16D-12 R=-6.02D+00 Trust test=-6.02D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00366 0.00546 0.00673 0.01102 Eigenvalues --- 0.01194 0.01451 0.01526 0.01613 0.01825 Eigenvalues --- 0.01842 0.01877 0.01960 0.02083 0.02120 Eigenvalues --- 0.02124 0.02151 0.02182 0.02189 0.02209 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02288 Eigenvalues --- 0.02305 0.02357 0.02429 0.02507 0.02527 Eigenvalues --- 0.02598 0.03508 0.04365 0.05392 0.05470 Eigenvalues --- 0.05628 0.06200 0.06361 0.07217 0.07427 Eigenvalues --- 0.08107 0.08164 0.09305 0.12778 0.13166 Eigenvalues --- 0.15424 0.15686 0.15834 0.15886 0.15980 Eigenvalues --- 0.16001 0.16002 0.16009 0.16032 0.16114 Eigenvalues --- 0.16214 0.16524 0.19563 0.21490 0.22053 Eigenvalues --- 0.22834 0.23078 0.23313 0.23471 0.23671 Eigenvalues --- 0.23913 0.24333 0.24783 0.24910 0.24934 Eigenvalues --- 0.25062 0.25592 0.25856 0.26171 0.26420 Eigenvalues --- 0.27623 0.31312 0.32700 0.34175 0.34672 Eigenvalues --- 0.34929 0.35411 0.35534 0.35797 0.35853 Eigenvalues --- 0.35881 0.35957 0.35968 0.36047 0.36220 Eigenvalues --- 0.36455 0.36544 0.37102 0.38677 0.39549 Eigenvalues --- 0.40469 0.41080 0.41716 0.42432 0.42991 Eigenvalues --- 0.43856 0.44733 0.45231 0.46104 0.46264 Eigenvalues --- 0.46716 0.47255 0.47453 0.47686 0.49434 Eigenvalues --- 0.50075 0.51449 0.52310 0.52733 0.53658 Eigenvalues --- 0.53891 0.54516 0.54557 0.55941 0.57011 Eigenvalues --- 0.60960 0.67692 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.23602084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.93145300D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08188 0.00000 0.00000 0.00003 0.00003 0.08191 D81 0.09463 0.00000 0.00000 0.00003 0.00003 0.09466 D82 -3.04719 0.00000 0.00000 0.00003 0.00003 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.176815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202198 7.355373 1.467768 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848805 5.714517 5.058413 6 7 0 4.823080 6.250502 1.485236 7 7 0 4.793589 8.246659 2.542669 8 7 0 4.713245 7.233137 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200841 15.905144 11 6 0 4.861754 7.604472 1.395133 12 6 0 4.718889 6.055207 2.782124 13 6 0 4.478855 7.502936 4.825542 14 6 0 2.993707 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170712 16 6 0 1.292216 7.347462 3.270808 17 6 0 0.558524 8.047965 2.330409 18 6 0 0.530573 9.442692 2.312193 19 6 0 1.358809 10.109773 3.179679 20 6 0 2.142554 9.441792 4.068038 21 6 0 2.642660 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071199 6.442376 12.153585 27 6 0 0.701912 6.923082 13.395573 28 6 0 0.522759 8.296408 13.582289 29 6 0 0.718219 9.178822 12.516153 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141121 8.796492 14.864436 32 1 0 4.948576 8.130786 0.459510 33 1 0 4.647500 5.110848 3.293013 34 1 0 1.282531 6.268996 3.235239 35 1 0 -0.184748 9.941798 1.667759 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213255 5.378389 12.028473 39 1 0 0.553346 6.244532 14.222635 40 1 0 0.579265 10.239667 12.664842 41 1 0 1.240740 9.359623 10.446699 42 1 0 4.764463 8.531447 5.012101 43 1 0 5.076203 6.831552 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145334 5.402284 4.153183 4.679870 7 N 6.506838 5.187262 3.423376 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614726 4.747002 4.191295 4.212066 10 N 9.328705 14.554885 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619105 4.568129 5.105822 12 C 5.615689 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301077 1.342583 4.091053 4.157133 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814432 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670427 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428985 4.329052 24 C 2.555285 8.505838 6.071005 4.887391 4.827540 25 C 3.984971 9.724768 7.069511 6.342643 6.259059 26 C 4.674701 10.800082 8.419960 7.289485 7.174672 27 C 6.049220 11.969829 9.430324 8.624889 8.502013 28 C 6.750804 12.172621 9.283896 9.111700 9.004500 29 C 6.299867 11.235610 8.081774 8.380195 8.300453 30 C 4.993849 9.984203 6.884046 6.999969 6.936077 31 C 8.173380 13.478330 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159198 5.577372 6.049533 33 H 5.087058 5.647032 5.461673 2.697553 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123843 7.666864 5.200232 5.055206 38 H 4.384648 10.836994 8.801003 7.132856 7.007042 39 H 6.735512 12.825421 10.453321 9.408152 9.270495 40 H 7.131293 11.588973 8.213124 9.008437 8.941279 41 H 4.941493 9.312372 5.944393 6.565592 6.533771 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969368 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616941 12.003990 16 C 4.105922 3.687595 3.426777 5.547986 12.852855 17 C 4.704426 4.245034 4.375069 6.593156 13.643002 18 C 5.412906 4.433612 4.861374 6.833120 13.613077 19 C 5.455849 3.959127 4.426219 6.114046 12.849010 20 C 4.903103 3.283760 3.448182 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949473 4.088806 3.569097 5.754419 13.085428 35 H 6.223931 5.331304 5.868820 7.741076 14.256661 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881200 7.718652 3.332259 7.688036 38 H 11.178160 10.536900 9.464312 4.064020 5.616910 39 H 13.433986 12.586095 11.606015 5.807212 3.477360 40 H 12.605832 11.144101 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078638 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549089 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792673 19 C 4.661734 5.280880 4.386245 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251932 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144088 6.998103 26 C 11.465734 10.063788 8.150897 7.278056 8.207492 27 C 12.719243 11.381327 9.383335 8.532274 9.396854 28 C 12.955015 11.801442 9.641624 8.811633 9.543719 29 C 11.971823 10.977871 8.723330 7.906395 8.531139 30 C 10.634784 9.607634 7.385550 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355553 6.137493 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774478 38 H 11.460144 9.911736 8.189021 7.324065 8.347394 39 H 13.599875 12.176735 10.261508 9.419153 10.328401 40 H 12.340596 11.502795 9.173392 8.396888 8.898934 41 H 9.905712 9.042256 6.747598 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065111 5.450817 4.267667 23 C 6.403466 7.596336 8.192030 7.743262 6.631949 24 C 6.511744 7.600305 7.965225 7.351661 6.274731 25 C 7.810267 8.809574 9.052888 8.381138 7.380232 26 C 8.931504 9.966722 10.302775 9.698635 8.690246 27 C 10.150834 11.123119 11.367459 10.721521 9.768432 28 C 10.383602 11.254679 11.328243 10.592524 9.718879 29 C 9.442444 10.249572 10.209096 9.404615 8.571379 30 C 8.121502 8.986283 9.014957 8.226901 7.325934 31 C 11.740396 12.563294 12.574898 11.821211 10.999289 32 H 4.678244 4.772806 4.967120 4.919567 4.755414 33 H 4.032477 5.125718 6.056068 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451329 9.125504 8.748519 7.655330 38 H 8.976646 10.080067 10.554180 10.035355 8.985731 39 H 11.031994 12.028193 12.332371 11.727563 10.764009 40 H 9.854999 10.564303 10.383395 9.518029 8.774139 41 H 7.452842 8.249850 8.165870 7.306589 6.442619 42 H 4.060840 5.011502 5.103498 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322651 8.772070 34 H 3.866934 4.577225 6.213448 6.550997 7.915314 35 H 5.999174 7.045131 9.116280 8.855921 9.879662 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109613 43 H 2.833096 3.577474 5.319547 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820177 11.500742 33 H 9.647416 10.996071 11.533884 10.819149 9.446572 34 H 8.922534 10.197908 10.571144 9.742736 8.401230 35 H 11.125462 12.142505 12.048398 10.912613 9.775018 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565324 8.549970 7.267212 43 H 7.827236 9.079437 9.443453 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955303 4.960929 3.559166 0.000000 35 H 13.250290 5.575899 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696673 7.377574 6.956360 10.033147 38 H 4.568981 12.464719 9.390095 8.838492 11.407169 39 H 2.663520 14.570504 11.726209 11.011593 13.108755 40 H 2.667009 13.134245 11.431820 10.255643 11.027614 41 H 4.587230 10.723900 8.990736 7.845946 8.912953 42 H 10.886415 4.573895 3.830071 4.516611 6.137459 43 H 10.818440 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472446 10.382554 8.888101 43 H 3.386476 6.145430 7.774566 9.896361 9.167227 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428879208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076386204 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2404 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000073 -0.000000138 2 9 -0.000000906 0.000001084 0.000000352 3 9 0.000000495 -0.000000140 0.000000035 4 8 -0.000000800 -0.000000058 -0.000000195 5 1 -0.000000895 0.000000199 -0.000000075 6 7 -0.000001256 -0.000000483 -0.000000501 7 7 -0.000000466 -0.000000574 -0.000000366 8 7 -0.000000636 -0.000000577 -0.000000413 9 7 0.000000323 0.000000004 0.000000011 10 7 0.000001895 0.000000173 0.000000447 11 6 -0.000000844 -0.000000510 -0.000000422 12 6 -0.000001118 -0.000000545 -0.000000474 13 6 -0.000000367 -0.000000597 -0.000000366 14 6 -0.000000324 -0.000000138 -0.000000185 15 6 -0.000000290 0.000000138 0.000000053 16 6 -0.000000626 0.000000502 0.000000134 17 6 -0.000000540 0.000000833 0.000000282 18 6 -0.000000098 0.000000836 0.000000397 19 6 0.000000160 0.000000427 0.000000216 20 6 0.000000122 0.000000196 0.000000108 21 6 0.000000015 -0.000000103 -0.000000109 22 6 -0.000000070 -0.000000111 -0.000000004 23 6 -0.000000274 -0.000000057 -0.000000074 24 6 0.000000204 -0.000000045 0.000000037 25 6 0.000000547 0.000000029 0.000000130 26 6 0.000000436 0.000000002 0.000000111 27 6 0.000000777 0.000000046 0.000000182 28 6 0.000001247 0.000000105 0.000000308 29 6 0.000001373 0.000000117 0.000000327 30 6 0.000001027 0.000000086 0.000000229 31 6 0.000001594 0.000000145 0.000000396 32 1 -0.000000820 -0.000000479 -0.000000390 33 1 -0.000001333 -0.000000562 -0.000000534 34 1 -0.000000983 0.000000512 0.000000049 35 1 -0.000000047 0.000001052 0.000000531 36 1 0.000000367 -0.000000130 0.000000008 37 1 -0.000000463 -0.000000012 -0.000000097 38 1 0.000000076 -0.000000019 0.000000008 39 1 0.000000693 0.000000050 0.000000162 40 1 0.000001725 0.000000147 0.000000408 41 1 0.000001109 0.000000074 0.000000252 42 1 0.000000010 -0.000000711 -0.000000337 43 1 -0.000000462 -0.000000832 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000016 Search for a local minimum. Step number 67 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -1.23D-11 DEPred=-2.18D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00390 0.00552 0.00679 0.01106 Eigenvalues --- 0.01197 0.01449 0.01522 0.01613 0.01811 Eigenvalues --- 0.01842 0.01877 0.01961 0.02084 0.02119 Eigenvalues --- 0.02123 0.02141 0.02182 0.02189 0.02208 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02285 Eigenvalues --- 0.02305 0.02357 0.02429 0.02508 0.02526 Eigenvalues --- 0.02596 0.03499 0.04361 0.05392 0.05471 Eigenvalues --- 0.05629 0.06203 0.06373 0.07234 0.07446 Eigenvalues --- 0.08109 0.08167 0.09305 0.12778 0.13169 Eigenvalues --- 0.15421 0.15696 0.15834 0.15883 0.15982 Eigenvalues --- 0.16001 0.16002 0.16009 0.16031 0.16115 Eigenvalues --- 0.16218 0.16523 0.19570 0.21498 0.22052 Eigenvalues --- 0.22824 0.23075 0.23313 0.23456 0.23668 Eigenvalues --- 0.23914 0.24340 0.24778 0.24908 0.24934 Eigenvalues --- 0.25063 0.25595 0.25856 0.26173 0.26408 Eigenvalues --- 0.27629 0.31299 0.32698 0.34178 0.34675 Eigenvalues --- 0.34926 0.35412 0.35531 0.35795 0.35850 Eigenvalues --- 0.35880 0.35957 0.35971 0.36048 0.36219 Eigenvalues --- 0.36456 0.36547 0.37069 0.38633 0.39530 Eigenvalues --- 0.40459 0.41067 0.41717 0.42430 0.42991 Eigenvalues --- 0.43855 0.44725 0.45227 0.46097 0.46260 Eigenvalues --- 0.46713 0.47255 0.47439 0.47678 0.49413 Eigenvalues --- 0.50083 0.51465 0.52309 0.52729 0.53619 Eigenvalues --- 0.53871 0.54511 0.54567 0.55946 0.57012 Eigenvalues --- 0.60944 0.67698 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.26856972D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.05477195D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.981288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329646 7.763650 2 9 0 -0.202199 7.355343 1.467773 3 9 0 3.056404 10.102787 4.835385 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058416 6 7 0 4.823087 6.250515 1.485235 7 7 0 4.793580 8.246674 2.542665 8 7 0 4.713247 7.233152 3.432939 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168759 9.200846 15.905141 11 6 0 4.861749 7.604485 1.395131 12 6 0 4.718901 6.055221 2.782124 13 6 0 4.478856 7.502950 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292217 7.347448 3.270810 17 6 0 0.558517 8.047943 2.330412 18 6 0 0.530553 9.442670 2.312195 19 6 0 1.358785 10.109759 3.179679 20 6 0 2.142538 9.441786 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259808 7.094262 7.630109 23 6 0 1.764506 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071134 6.442370 12.153569 27 6 0 0.701846 6.923078 13.395556 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718284 9.178829 12.516168 30 6 0 1.087158 8.688148 11.278276 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948564 8.130799 0.459507 33 1 0 4.647521 5.110862 3.293014 34 1 0 1.282542 6.268982 3.235242 35 1 0 -0.184774 9.941769 1.667762 36 1 0 2.662065 8.883323 6.635868 37 1 0 1.583623 4.618165 9.986174 38 1 0 1.213134 5.378377 12.028445 39 1 0 0.553228 6.244524 14.222605 40 1 0 0.579380 10.239679 12.664868 41 1 0 1.240855 9.359632 10.446726 42 1 0 4.764457 8.531464 5.012098 43 1 0 5.076211 6.831572 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145333 5.402284 4.153183 4.679870 7 N 6.506839 5.187261 3.423375 4.004129 4.627360 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191295 4.212066 10 N 9.328707 14.554882 11.565235 11.689670 11.570506 11 C 7.256604 5.070593 4.619105 4.568128 5.105820 12 C 5.615691 5.256906 4.833484 3.010187 3.678987 13 C 4.290975 5.762696 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091052 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603396 4.428986 4.329051 24 C 2.555285 8.505834 6.071004 4.887392 4.827540 25 C 3.984971 9.724764 7.069509 6.342644 6.259059 26 C 4.674702 10.800053 8.419962 7.289486 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172618 9.283892 9.111701 9.004501 29 C 6.299868 11.235632 8.081765 8.380196 8.300463 30 C 4.993850 9.984227 6.884038 6.999970 6.936088 31 C 8.173382 13.478327 10.525545 10.534348 10.419830 32 H 8.281715 5.305497 5.159197 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123840 7.666863 5.200232 5.055205 38 H 4.384649 10.836944 8.801011 7.132857 7.007024 39 H 6.735513 12.825379 10.453324 9.408152 9.270482 40 H 7.131294 11.589012 8.213111 9.008438 8.941294 41 H 4.941495 9.312421 5.944380 6.565594 6.533791 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969371 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003987 16 C 4.105921 3.687594 3.426777 5.547985 12.852853 17 C 4.704426 4.245033 4.375069 6.593154 13.642998 18 C 5.412907 4.433613 4.861375 6.833117 13.613071 19 C 5.455850 3.959128 4.426221 6.114043 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846359 3.499171 28 C 13.000661 11.837045 11.031772 5.046299 2.586861 29 C 12.128722 10.814236 10.111896 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088804 3.569096 5.754419 13.085428 35 H 6.223932 5.331304 5.868821 7.741073 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718653 3.332259 7.688041 38 H 11.178178 10.536922 9.464338 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477361 40 H 12.605819 11.144081 10.552562 4.838313 3.483999 41 H 10.139394 8.736974 8.110033 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144089 6.998101 26 C 11.465743 10.063800 8.150915 7.278059 8.207483 27 C 12.719250 11.381338 9.383349 8.532277 9.396846 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971814 10.977862 8.723315 7.906392 8.531143 30 C 10.634774 9.607625 7.385534 6.537020 7.205317 31 C 14.322267 13.208061 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472689 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774476 38 H 11.460162 9.911759 8.189053 7.324073 8.347381 39 H 13.599888 12.176751 10.261531 9.419157 10.328389 40 H 12.340580 11.502780 9.173367 8.396882 8.898942 41 H 9.905695 9.042237 6.747567 5.921354 6.465542 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246235 2.979549 22 C 4.472563 5.647184 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192026 7.743258 6.631946 24 C 6.511742 7.600301 7.965221 7.351657 6.274729 25 C 7.810265 8.809570 9.052882 8.381134 7.380229 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150818 11.123097 11.367436 10.721504 9.768424 28 C 10.383600 11.254676 11.328237 10.592518 9.718875 29 C 9.442457 10.249588 10.209110 9.404621 8.571380 30 C 8.121517 8.986301 9.014973 8.226909 7.325936 31 C 11.740394 12.563290 12.574892 11.821204 10.999284 32 H 4.678242 4.772804 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976617 10.080028 10.554142 10.035330 8.985720 39 H 11.031970 12.028159 12.332337 11.727539 10.763997 40 H 9.855022 10.564333 10.383422 9.518044 8.774144 41 H 7.452872 8.249890 8.165906 7.306612 6.442628 42 H 4.060841 5.011503 5.103500 4.177006 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915313 35 H 5.999173 7.045129 9.116275 8.855916 9.879655 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577475 5.319551 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647430 10.996083 11.533886 10.819142 9.446564 34 H 8.922517 10.197894 10.571144 9.742750 8.401246 35 H 11.125432 12.142477 12.048390 10.912630 9.775037 36 H 6.239739 7.306053 7.292039 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286713 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565323 8.549951 7.267191 43 H 7.827262 9.079459 9.443455 8.635699 7.310714 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250282 5.575899 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377575 6.956359 10.033143 38 H 4.568980 12.464734 9.390119 8.838462 11.407122 39 H 2.663520 14.570514 11.726226 11.011568 13.108712 40 H 2.667009 13.134230 11.431806 10.255667 11.027648 41 H 4.587230 10.723884 8.990719 7.845977 8.912996 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083294 8.472483 10.382581 8.888068 43 H 3.386476 6.145432 7.774613 9.896395 9.167194 41 42 43 41 H 0.000000 42 H 6.529687 0.000000 43 H 6.794834 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429448945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076955938 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000105 -0.000000192 2 9 -0.000000894 0.000001107 0.000000377 3 9 0.000000507 -0.000000119 0.000000051 4 8 -0.000000863 -0.000000106 -0.000000191 5 1 -0.000000828 0.000000226 -0.000000068 6 7 -0.000001312 -0.000000516 -0.000000455 7 7 -0.000000457 -0.000000533 -0.000000370 8 7 -0.000000683 -0.000000575 -0.000000378 9 7 0.000000310 -0.000000064 0.000000071 10 7 0.000001883 0.000000177 0.000000466 11 6 -0.000000803 -0.000000522 -0.000000407 12 6 -0.000001061 -0.000000574 -0.000000556 13 6 -0.000000360 -0.000000606 -0.000000379 14 6 -0.000000293 -0.000000190 -0.000000129 15 6 -0.000000295 0.000000251 0.000000033 16 6 -0.000000663 0.000000488 0.000000120 17 6 -0.000000579 0.000000739 0.000000236 18 6 -0.000000120 0.000000817 0.000000361 19 6 0.000000253 0.000000486 0.000000306 20 6 0.000000099 0.000000165 0.000000073 21 6 -0.000000002 -0.000000140 -0.000000035 22 6 -0.000000040 -0.000000031 -0.000000053 23 6 -0.000000286 0.000000006 -0.000000008 24 6 0.000000178 -0.000000029 -0.000000029 25 6 0.000000565 -0.000000000 0.000000133 26 6 0.000000445 0.000000027 0.000000080 27 6 0.000000807 0.000000004 0.000000170 28 6 0.000001239 0.000000112 0.000000305 29 6 0.000001359 0.000000121 0.000000268 30 6 0.000001018 0.000000067 0.000000233 31 6 0.000001600 0.000000157 0.000000421 32 1 -0.000000823 -0.000000473 -0.000000385 33 1 -0.000001338 -0.000000549 -0.000000538 34 1 -0.000000974 0.000000515 0.000000050 35 1 -0.000000063 0.000001064 0.000000504 36 1 0.000000380 -0.000000137 -0.000000003 37 1 -0.000000462 0.000000009 -0.000000103 38 1 0.000000098 -0.000000005 0.000000013 39 1 0.000000700 0.000000059 0.000000170 40 1 0.000001715 0.000000142 0.000000414 41 1 0.000001093 0.000000063 0.000000254 42 1 0.000000006 -0.000000708 -0.000000342 43 1 -0.000000469 -0.000000817 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000016 Search for a local minimum. Step number 68 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -9.09D-13 DEPred=-6.98D-12 R= 1.30D-01 Trust test= 1.30D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00379 0.00551 0.00675 0.01106 Eigenvalues --- 0.01194 0.01453 0.01523 0.01613 0.01819 Eigenvalues --- 0.01842 0.01876 0.01958 0.02083 0.02120 Eigenvalues --- 0.02123 0.02147 0.02182 0.02189 0.02207 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02286 Eigenvalues --- 0.02305 0.02356 0.02429 0.02508 0.02526 Eigenvalues --- 0.02596 0.03500 0.04364 0.05388 0.05473 Eigenvalues --- 0.05626 0.06199 0.06369 0.07229 0.07450 Eigenvalues --- 0.08109 0.08165 0.09306 0.12776 0.13171 Eigenvalues --- 0.15414 0.15699 0.15829 0.15883 0.15981 Eigenvalues --- 0.16001 0.16001 0.16009 0.16030 0.16113 Eigenvalues --- 0.16217 0.16526 0.19554 0.21497 0.22051 Eigenvalues --- 0.22830 0.23077 0.23312 0.23453 0.23667 Eigenvalues --- 0.23914 0.24338 0.24781 0.24907 0.24934 Eigenvalues --- 0.25063 0.25596 0.25856 0.26177 0.26424 Eigenvalues --- 0.27629 0.31288 0.32729 0.34195 0.34671 Eigenvalues --- 0.34925 0.35412 0.35532 0.35793 0.35848 Eigenvalues --- 0.35880 0.35958 0.35971 0.36047 0.36217 Eigenvalues --- 0.36457 0.36551 0.37060 0.38645 0.39512 Eigenvalues --- 0.40428 0.41061 0.41716 0.42426 0.42991 Eigenvalues --- 0.43842 0.44710 0.45229 0.46107 0.46277 Eigenvalues --- 0.46706 0.47255 0.47443 0.47685 0.49385 Eigenvalues --- 0.50097 0.51487 0.52310 0.52727 0.53590 Eigenvalues --- 0.53877 0.54500 0.54557 0.55932 0.57011 Eigenvalues --- 0.60923 0.67705 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.08182330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48686584D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00005 0.00005 -3.05947 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08189 D81 0.09460 0.00000 0.00000 0.00005 0.00005 0.09465 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.379458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230126 5.329646 7.763647 2 9 0 -0.202201 7.355366 1.467774 3 9 0 3.056423 10.102784 4.835387 4 8 0 2.796155 5.892593 5.092504 5 1 0 1.848811 5.714514 5.058414 6 7 0 4.823081 6.250505 1.485234 7 7 0 4.793587 8.246663 2.542667 8 7 0 4.713247 7.233141 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861752 7.604475 1.395131 12 6 0 4.718892 6.055210 2.782123 13 6 0 4.478857 7.502939 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292215 7.347459 3.270811 17 6 0 0.558521 8.047960 2.330413 18 6 0 0.530567 9.442686 2.312197 19 6 0 1.358803 10.109770 3.179681 20 6 0 2.142552 9.441790 4.068039 21 6 0 2.642664 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071183 6.442375 12.153581 27 6 0 0.701895 6.923081 13.395569 28 6 0 0.522757 8.296409 13.582287 29 6 0 0.718233 9.178824 12.516156 30 6 0 1.087108 8.688144 11.278264 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948571 8.130789 0.459508 33 1 0 4.647506 5.110851 3.293011 34 1 0 1.282533 6.268993 3.235242 35 1 0 -0.184756 9.941791 1.667765 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583600 4.618167 9.986170 38 1 0 1.213226 5.378386 12.028466 39 1 0 0.553317 6.244530 14.222627 40 1 0 0.579291 10.239670 12.664847 41 1 0 1.240767 9.359625 10.446704 42 1 0 4.764464 8.531451 5.012099 43 1 0 5.076208 6.831557 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679870 7 N 6.506839 5.187264 3.423375 4.004129 4.627361 8 N 5.342679 5.295134 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565240 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568128 5.105821 12 C 5.615691 5.256908 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069511 6.342644 6.259058 26 C 4.674701 10.800070 8.419961 7.289485 7.174669 27 C 6.049220 11.969818 9.430324 8.624889 8.502011 28 C 6.750805 12.172615 9.283896 9.111701 9.004499 29 C 6.299867 11.235610 8.081772 8.380195 8.300455 30 C 4.993849 9.984203 6.884045 6.999969 6.936079 31 C 8.173381 13.478324 10.525549 10.534347 10.419829 32 H 8.281715 5.305501 5.159196 5.577371 6.049532 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631955 37 H 2.421530 9.123837 7.666864 5.200233 5.055204 38 H 4.384648 10.836978 8.801005 7.132856 7.007037 39 H 6.735512 12.825406 10.453322 9.408152 9.270492 40 H 7.131293 11.588976 8.213121 9.008437 8.941282 41 H 4.941494 9.312379 5.944390 6.565593 6.533775 42 H 4.923966 6.213950 2.327599 3.293065 4.054418 43 H 3.969372 6.626721 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849307 4.616939 12.003988 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642996 18 C 5.412907 4.433614 4.861375 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849006 20 C 4.903102 3.283760 3.448182 5.019283 12.063052 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310490 10.463337 9.483646 3.708945 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128728 10.814246 10.111906 4.202459 3.503208 30 C 10.761181 9.499661 8.764419 2.821171 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949474 4.088807 3.569098 5.754416 13.085425 35 H 6.223933 5.331305 5.868821 7.741072 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178165 10.536906 9.464319 4.064021 5.616910 39 H 13.433990 12.586099 11.606021 5.807213 3.477360 40 H 12.605829 11.144097 10.552579 4.838316 3.483999 41 H 10.139406 8.736992 8.110053 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465737 10.063792 8.150903 7.278056 8.207488 27 C 12.719245 11.381331 9.383340 8.532275 9.396851 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971821 10.977870 8.723328 7.906395 8.531138 30 C 10.634782 9.607633 7.385548 6.537023 7.205311 31 C 14.322270 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460149 9.911743 8.189030 7.324067 8.347390 39 H 13.599879 12.176740 10.261515 9.419154 10.328397 40 H 12.340592 11.502793 9.173388 8.396887 8.898934 41 H 9.905708 9.042252 6.747592 5.921359 6.465530 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600300 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052882 8.381135 7.380230 26 C 8.931496 9.966712 10.302765 9.698628 8.690243 27 C 10.150827 11.123110 11.367449 10.721514 9.768429 28 C 10.383598 11.254674 11.328237 10.592519 9.718877 29 C 9.442444 10.249571 10.209095 9.404613 8.571378 30 C 8.121503 8.986283 9.014956 8.226900 7.325933 31 C 11.740393 12.563288 12.574892 11.821206 10.999286 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254652 8.451324 9.125499 8.748516 7.655328 38 H 8.976636 10.080054 10.554167 10.035346 8.985728 39 H 11.031985 12.028181 12.332359 11.727555 10.764005 40 H 9.855001 10.564305 10.383396 9.518029 8.774139 41 H 7.452845 8.249855 8.165874 7.306591 6.442619 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197173 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850004 12.820175 11.500740 33 H 9.647421 10.996076 11.533886 10.819149 9.446572 34 H 8.922527 10.197902 10.571141 9.742736 8.401231 35 H 11.125450 12.142493 12.048390 10.912611 9.775017 36 H 6.239735 7.306051 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298922 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306944 9.453776 9.565325 8.549967 7.267208 43 H 7.827245 9.079445 9.443456 8.635716 7.310733 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559167 0.000000 35 H 13.250282 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822961 37 H 6.583056 10.696674 7.377576 6.956356 10.033141 38 H 4.568981 12.464723 9.390102 8.838482 11.407153 39 H 2.663520 14.570507 11.726215 11.011584 13.108740 40 H 2.667009 13.134241 11.431818 10.255646 11.027616 41 H 4.587230 10.723896 8.990733 7.845951 8.912958 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095051 4.776092 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472456 10.382562 8.888095 43 H 3.386476 6.145434 7.774580 9.896372 9.167222 41 42 43 41 H 0.000000 42 H 6.529720 0.000000 43 H 6.794869 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429160504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076667511 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000064 -0.000000111 2 9 -0.000000913 0.000001071 0.000000333 3 9 0.000000453 -0.000000175 0.000000002 4 8 -0.000000803 -0.000000093 -0.000000200 5 1 -0.000000882 0.000000216 -0.000000075 6 7 -0.000001235 -0.000000496 -0.000000497 7 7 -0.000000472 -0.000000550 -0.000000364 8 7 -0.000000632 -0.000000600 -0.000000431 9 7 0.000000312 -0.000000055 0.000000055 10 7 0.000001895 0.000000177 0.000000457 11 6 -0.000000851 -0.000000504 -0.000000417 12 6 -0.000001140 -0.000000550 -0.000000467 13 6 -0.000000348 -0.000000593 -0.000000351 14 6 -0.000000378 -0.000000157 -0.000000166 15 6 -0.000000247 0.000000167 0.000000075 16 6 -0.000000630 0.000000505 0.000000105 17 6 -0.000000568 0.000000781 0.000000284 18 6 -0.000000135 0.000000785 0.000000351 19 6 0.000000231 0.000000541 0.000000292 20 6 0.000000185 0.000000201 0.000000150 21 6 0.000000006 -0.000000115 -0.000000062 22 6 -0.000000058 -0.000000094 -0.000000036 23 6 -0.000000275 -0.000000007 -0.000000099 24 6 0.000000211 -0.000000022 0.000000052 25 6 0.000000550 0.000000026 0.000000107 26 6 0.000000446 0.000000027 0.000000069 27 6 0.000000778 0.000000040 0.000000179 28 6 0.000001260 0.000000090 0.000000268 29 6 0.000001375 0.000000124 0.000000313 30 6 0.000001027 0.000000041 0.000000231 31 6 0.000001585 0.000000152 0.000000417 32 1 -0.000000818 -0.000000476 -0.000000397 33 1 -0.000001336 -0.000000559 -0.000000532 34 1 -0.000000985 0.000000498 0.000000051 35 1 -0.000000073 0.000001074 0.000000501 36 1 0.000000365 -0.000000134 0.000000006 37 1 -0.000000460 0.000000002 -0.000000110 38 1 0.000000076 -0.000000014 0.000000013 39 1 0.000000693 0.000000052 0.000000167 40 1 0.000001723 0.000000145 0.000000413 41 1 0.000001106 0.000000075 0.000000260 42 1 0.000000009 -0.000000698 -0.000000340 43 1 -0.000000464 -0.000000832 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000012 Search for a local minimum. Step number 69 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= 7.73D-12 DEPred=-4.38D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00393 0.00547 0.00677 0.01112 Eigenvalues --- 0.01195 0.01456 0.01523 0.01613 0.01816 Eigenvalues --- 0.01842 0.01876 0.01960 0.02084 0.02119 Eigenvalues --- 0.02123 0.02141 0.02182 0.02189 0.02206 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02284 Eigenvalues --- 0.02305 0.02356 0.02430 0.02508 0.02525 Eigenvalues --- 0.02595 0.03497 0.04360 0.05393 0.05473 Eigenvalues --- 0.05627 0.06208 0.06374 0.07236 0.07456 Eigenvalues --- 0.08110 0.08168 0.09308 0.12775 0.13172 Eigenvalues --- 0.15413 0.15705 0.15831 0.15884 0.15981 Eigenvalues --- 0.16001 0.16001 0.16009 0.16029 0.16112 Eigenvalues --- 0.16220 0.16526 0.19563 0.21537 0.22050 Eigenvalues --- 0.22839 0.23081 0.23312 0.23455 0.23668 Eigenvalues --- 0.23915 0.24341 0.24784 0.24907 0.24934 Eigenvalues --- 0.25064 0.25601 0.25857 0.26184 0.26454 Eigenvalues --- 0.27632 0.31319 0.32746 0.34188 0.34670 Eigenvalues --- 0.34924 0.35413 0.35532 0.35794 0.35847 Eigenvalues --- 0.35880 0.35958 0.35974 0.36046 0.36214 Eigenvalues --- 0.36458 0.36550 0.37079 0.38647 0.39475 Eigenvalues --- 0.40446 0.41057 0.41726 0.42429 0.42991 Eigenvalues --- 0.43843 0.44714 0.45235 0.46117 0.46290 Eigenvalues --- 0.46702 0.47256 0.47458 0.47693 0.49371 Eigenvalues --- 0.50102 0.51490 0.52307 0.52722 0.53608 Eigenvalues --- 0.53881 0.54495 0.54562 0.55922 0.57012 Eigenvalues --- 0.60920 0.67683 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.99354479D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.92382973D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00005 -0.00005 -3.05952 D80 0.08189 -0.00000 0.00000 -0.00005 -0.00005 0.08184 D81 0.09465 -0.00000 0.00000 -0.00005 -0.00005 0.09460 D82 -3.04717 -0.00000 0.00000 -0.00005 -0.00005 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.706274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329647 7.763651 2 9 0 -0.202199 7.355341 1.467772 3 9 0 3.056402 10.102787 4.835385 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058416 6 7 0 4.823088 6.250516 1.485236 7 7 0 4.793580 8.246675 2.542666 8 7 0 4.713247 7.233153 3.432939 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168758 9.200846 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718902 6.055222 2.782125 13 6 0 4.478856 7.502951 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292217 7.347447 3.270810 17 6 0 0.558517 8.047942 2.330411 18 6 0 0.530552 9.442668 2.312194 19 6 0 1.358783 10.109758 3.179678 20 6 0 2.142536 9.441785 4.068037 21 6 0 2.642661 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764507 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071130 6.442370 12.153568 27 6 0 0.701843 6.923077 13.395555 28 6 0 0.522759 8.296411 13.582288 29 6 0 0.718288 9.178830 12.516169 30 6 0 1.087162 8.688148 11.278277 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948564 8.130799 0.459507 33 1 0 4.647522 5.110863 3.293015 34 1 0 1.282542 6.268981 3.235242 35 1 0 -0.184775 9.941767 1.667762 36 1 0 2.662064 8.883324 6.635868 37 1 0 1.583624 4.618165 9.986174 38 1 0 1.213127 5.378376 12.028443 39 1 0 0.553222 6.244523 14.222603 40 1 0 0.579388 10.239679 12.664870 41 1 0 1.240862 9.359633 10.446728 42 1 0 4.764456 8.531466 5.012098 43 1 0 5.076211 6.831574 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153183 4.679870 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328707 14.554883 11.565235 11.689670 11.570506 11 C 7.256603 5.070594 4.619105 4.568128 5.105820 12 C 5.615691 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389976 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603396 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724764 7.069509 6.342644 6.259059 26 C 4.674702 10.800052 8.419962 7.289485 7.174661 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172619 9.283892 9.111701 9.004501 29 C 6.299868 11.235634 8.081765 8.380196 8.300464 30 C 4.993850 9.984229 6.884038 6.999970 6.936089 31 C 8.173382 13.478328 10.525545 10.534348 10.419831 32 H 8.281714 5.305497 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123840 7.666863 5.200232 5.055205 38 H 4.384649 10.836941 8.801012 7.132857 7.007022 39 H 6.735512 12.825377 10.453324 9.408152 9.270481 40 H 7.131295 11.589016 8.213110 9.008438 8.941296 41 H 4.941495 9.312425 5.944379 6.565594 6.533793 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969371 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105921 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375069 6.593154 13.642999 18 C 5.412907 4.433613 4.861375 6.833117 13.613072 19 C 5.455850 3.959128 4.426221 6.114044 12.849004 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128722 10.814235 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764407 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106390 34 H 3.949472 4.088804 3.569096 5.754419 13.085429 35 H 6.223933 5.331305 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688041 38 H 11.178178 10.536923 9.464339 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477361 40 H 12.605818 11.144080 10.552561 4.838312 3.483999 41 H 10.139394 8.736972 8.110032 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976771 43 H 4.005090 3.236683 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560171 3.594814 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465744 10.063800 8.150915 7.278059 8.207482 27 C 12.719250 11.381338 9.383349 8.532277 9.396846 28 C 12.955014 11.801443 9.641624 8.811633 9.543717 29 C 11.971813 10.977862 8.723314 7.906392 8.531144 30 C 10.634774 9.607624 7.385533 6.537020 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987078 6.583047 5.670556 6.774476 38 H 11.460163 9.911759 8.189054 7.324073 8.347380 39 H 13.599888 12.176751 10.261532 9.419157 10.328389 40 H 12.340579 11.502779 9.173365 8.396882 8.898944 41 H 9.905694 9.042236 6.747564 5.921353 6.465544 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192026 7.743258 6.631946 24 C 6.511743 7.600302 7.965221 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381134 7.380229 26 C 8.931486 9.966697 10.302750 9.698617 8.690237 27 C 10.150818 11.123097 11.367435 10.721504 9.768423 28 C 10.383601 11.254676 11.328238 10.592518 9.718875 29 C 9.442458 10.249590 10.209112 9.404622 8.571381 30 C 8.121518 8.986303 9.014975 8.226911 7.325937 31 C 11.740395 12.563291 12.574893 11.821204 10.999285 32 H 4.678242 4.772804 4.967120 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976615 10.080025 10.554140 10.035329 8.985720 39 H 11.031968 12.028158 12.332335 11.727539 10.763997 40 H 9.855024 10.564336 10.383425 9.518046 8.774145 41 H 7.452874 8.249893 8.165910 7.306614 6.442629 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391982 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746655 7.322654 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915313 35 H 5.999173 7.045129 9.116275 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647430 10.996083 11.533886 10.819141 9.446563 34 H 8.922516 10.197893 10.571144 9.742751 8.401248 35 H 11.125431 12.142476 12.048391 10.912632 9.775040 36 H 6.239739 7.306053 7.292039 6.200284 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453787 9.565322 8.549949 7.267189 43 H 7.827263 9.079459 9.443454 8.635697 7.310712 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250284 5.575899 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377574 6.956359 10.033143 38 H 4.568980 12.464734 9.390119 8.838460 11.407120 39 H 2.663520 14.570515 11.726226 11.011567 13.108711 40 H 2.667009 13.134229 11.431804 10.255670 11.027651 41 H 4.587230 10.723884 8.990717 7.845980 8.913000 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083293 8.472485 10.382582 8.888066 43 H 3.386476 6.145431 7.774615 9.896396 9.167191 41 42 43 41 H 0.000000 42 H 6.529684 0.000000 43 H 6.794831 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429338167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076845163 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000045 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2404 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2469 2411. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000102 -0.000000197 2 9 -0.000000893 0.000001112 0.000000378 3 9 0.000000460 -0.000000156 0.000000008 4 8 -0.000000856 -0.000000097 -0.000000194 5 1 -0.000000834 0.000000224 -0.000000067 6 7 -0.000001307 -0.000000507 -0.000000462 7 7 -0.000000450 -0.000000547 -0.000000371 8 7 -0.000000683 -0.000000589 -0.000000368 9 7 0.000000321 -0.000000059 0.000000046 10 7 0.000001882 0.000000176 0.000000466 11 6 -0.000000811 -0.000000515 -0.000000422 12 6 -0.000001067 -0.000000561 -0.000000539 13 6 -0.000000349 -0.000000609 -0.000000381 14 6 -0.000000293 -0.000000198 -0.000000102 15 6 -0.000000312 0.000000286 0.000000017 16 6 -0.000000658 0.000000489 0.000000124 17 6 -0.000000582 0.000000707 0.000000230 18 6 -0.000000112 0.000000824 0.000000367 19 6 0.000000268 0.000000486 0.000000321 20 6 0.000000139 0.000000191 0.000000108 21 6 -0.000000003 -0.000000130 -0.000000043 22 6 -0.000000037 -0.000000030 -0.000000062 23 6 -0.000000286 -0.000000014 -0.000000023 24 6 0.000000176 -0.000000012 -0.000000004 25 6 0.000000564 0.000000015 0.000000129 26 6 0.000000445 0.000000025 0.000000109 27 6 0.000000805 0.000000045 0.000000187 28 6 0.000001239 0.000000115 0.000000309 29 6 0.000001348 0.000000099 0.000000295 30 6 0.000001004 0.000000081 0.000000250 31 6 0.000001616 0.000000136 0.000000367 32 1 -0.000000822 -0.000000475 -0.000000387 33 1 -0.000001339 -0.000000551 -0.000000536 34 1 -0.000000975 0.000000514 0.000000050 35 1 -0.000000070 0.000001072 0.000000499 36 1 0.000000380 -0.000000150 -0.000000007 37 1 -0.000000467 -0.000000012 -0.000000091 38 1 0.000000103 -0.000000016 0.000000013 39 1 0.000000707 0.000000060 0.000000162 40 1 0.000001712 0.000000132 0.000000408 41 1 0.000001089 0.000000063 0.000000251 42 1 0.000000005 -0.000000710 -0.000000341 43 1 -0.000000471 -0.000000815 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 70 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 1.82D-11 DEPred=-4.71D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00111 0.00343 0.00551 0.00662 0.01099 Eigenvalues --- 0.01193 0.01448 0.01529 0.01613 0.01828 Eigenvalues --- 0.01842 0.01876 0.01959 0.02083 0.02120 Eigenvalues --- 0.02123 0.02146 0.02182 0.02189 0.02207 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02290 Eigenvalues --- 0.02305 0.02356 0.02430 0.02508 0.02525 Eigenvalues --- 0.02596 0.03498 0.04362 0.05391 0.05474 Eigenvalues --- 0.05620 0.06165 0.06365 0.07211 0.07410 Eigenvalues --- 0.08108 0.08164 0.09304 0.12774 0.13167 Eigenvalues --- 0.15325 0.15699 0.15825 0.15885 0.15979 Eigenvalues --- 0.16001 0.16002 0.16009 0.16030 0.16108 Eigenvalues --- 0.16217 0.16480 0.19493 0.21473 0.22048 Eigenvalues --- 0.22846 0.23083 0.23313 0.23466 0.23669 Eigenvalues --- 0.23915 0.24344 0.24786 0.24908 0.24932 Eigenvalues --- 0.25062 0.25605 0.25859 0.26190 0.26520 Eigenvalues --- 0.27627 0.31284 0.32792 0.34161 0.34673 Eigenvalues --- 0.34925 0.35413 0.35532 0.35795 0.35849 Eigenvalues --- 0.35881 0.35959 0.35971 0.36046 0.36210 Eigenvalues --- 0.36456 0.36541 0.37074 0.38654 0.39503 Eigenvalues --- 0.40435 0.41078 0.41723 0.42439 0.42992 Eigenvalues --- 0.43836 0.44710 0.45237 0.46132 0.46311 Eigenvalues --- 0.46706 0.47254 0.47456 0.47702 0.49349 Eigenvalues --- 0.50145 0.51461 0.52312 0.52722 0.53597 Eigenvalues --- 0.53871 0.54448 0.54562 0.55928 0.57012 Eigenvalues --- 0.60911 0.67695 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.13486084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10659132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00006 0.00006 -3.05946 D80 0.08184 0.00000 0.00000 0.00006 0.00006 0.08190 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04722 0.00000 0.00000 0.00006 0.00006 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.422023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329647 7.763647 2 9 0 -0.202193 7.355370 1.467763 3 9 0 3.056420 10.102786 4.835389 4 8 0 2.796147 5.892594 5.092503 5 1 0 1.848803 5.714517 5.058412 6 7 0 4.823080 6.250502 1.485238 7 7 0 4.793589 8.246660 2.542670 8 7 0 4.713245 7.233138 3.432943 9 7 0 1.924706 7.702227 8.771195 10 7 0 -0.168754 9.200841 15.905145 11 6 0 4.861754 7.604472 1.395135 12 6 0 4.718890 6.055208 2.782127 13 6 0 4.478853 7.502937 4.825543 14 6 0 2.993705 7.285385 5.184841 15 6 0 2.087087 8.056262 4.170711 16 6 0 1.292217 7.347462 3.270805 17 6 0 0.558526 8.047964 2.330405 18 6 0 0.530574 9.442690 2.312188 19 6 0 1.358808 10.109772 3.179676 20 6 0 2.142552 9.441792 4.068036 21 6 0 2.642658 7.810297 6.510543 22 6 0 2.259800 7.094263 7.630108 23 6 0 1.764491 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071196 6.442375 12.153585 27 6 0 0.701910 6.923081 13.395573 28 6 0 0.522761 8.296408 13.582290 29 6 0 0.718224 9.178822 12.516155 30 6 0 1.087098 8.688143 11.278263 31 6 0 0.141123 8.796491 14.864437 32 1 0 4.948575 8.130786 0.459511 33 1 0 4.647501 5.110849 3.293015 34 1 0 1.282534 6.268996 3.235236 35 1 0 -0.184746 9.941796 1.667753 36 1 0 2.662069 8.883322 6.635870 37 1 0 1.583598 4.618167 9.986170 38 1 0 1.213248 5.378387 12.028472 39 1 0 0.553341 6.244531 14.222634 40 1 0 0.579273 10.239667 12.664845 41 1 0 1.240748 9.359623 10.446702 42 1 0 4.764461 8.531449 5.012103 43 1 0 5.076201 6.831554 5.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046834 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758953 4.448792 4.556860 0.964538 0.000000 6 N 6.854913 5.145330 5.402285 4.153182 4.679870 7 N 6.506837 5.187259 3.423377 4.004129 4.627361 8 N 5.342676 5.295131 3.598166 2.868182 3.626760 9 N 2.595683 7.614731 4.747002 4.191295 4.212067 10 N 9.328705 14.554892 11.565240 11.689669 11.570506 11 C 7.256602 5.070590 4.619106 4.568128 5.105820 12 C 5.615688 5.256904 4.833485 3.010187 3.678987 13 C 4.290972 5.762695 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512658 3.610814 2.360013 2.456406 2.515664 16 C 5.013668 2.341855 3.626589 2.774352 2.484318 17 C 6.301079 1.342583 4.091053 4.157133 3.814684 18 C 7.037328 2.367890 3.630725 5.046400 4.814431 19 C 6.679939 3.599181 2.371354 4.848654 4.804999 20 C 5.529462 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869294 2.389975 2.670428 22 C 1.769911 6.641090 4.182854 2.858516 2.947242 23 C 1.690541 8.364383 6.603397 4.428986 4.329053 24 C 2.555285 8.505843 6.071005 4.887391 4.827541 25 C 3.984971 9.724773 7.069511 6.342644 6.259060 26 C 4.674701 10.800087 8.419960 7.289485 7.174673 27 C 6.049220 11.969834 9.430324 8.624889 8.502014 28 C 6.750805 12.172628 9.283896 9.111701 9.004501 29 C 6.299867 11.235618 8.081773 8.380195 8.300455 30 C 4.993849 9.984211 6.884045 6.999969 6.936079 31 C 8.173381 13.478337 10.525549 10.534347 10.419830 32 H 8.281713 5.305493 5.159199 5.577370 6.049531 33 H 5.087057 5.647031 5.461674 2.697554 3.363593 34 H 4.720890 2.551193 4.517201 2.425313 1.987983 35 H 8.016447 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123848 7.666864 5.200233 5.055207 38 H 4.384648 10.836997 8.801004 7.132856 7.007042 39 H 6.735512 12.825425 10.453321 9.408152 9.270496 40 H 7.131293 11.588982 8.213123 9.008437 8.941281 41 H 4.941493 9.312381 5.944392 6.565592 6.533773 42 H 4.923963 6.213949 2.327601 3.293065 4.054418 43 H 3.969366 6.626719 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040938 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352620 13 C 3.583954 2.421506 1.437730 4.704418 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616943 12.003992 16 C 4.105918 3.687593 3.426776 5.547989 12.852860 17 C 4.704423 4.245031 4.375068 6.593160 13.643007 18 C 5.412903 4.433611 4.861373 6.833124 13.613083 19 C 5.455848 3.959127 4.426220 6.114049 12.849014 20 C 4.903102 3.283760 3.448182 5.019287 12.063057 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501369 7.970775 6.863668 2.299955 7.750607 24 C 8.871693 7.989648 7.031737 1.340901 6.842422 25 C 10.289099 9.285015 8.389391 2.432669 5.374358 26 C 11.310485 10.463333 9.483641 3.708945 4.818798 27 C 12.621113 11.673869 10.744346 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111906 4.202459 3.503208 30 C 10.761180 9.499661 8.764419 2.821172 4.821624 31 C 14.401589 13.182325 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949469 4.088803 3.569095 5.754422 13.085433 35 H 6.223928 5.331302 5.868819 7.741081 14.256669 36 H 6.175007 4.658647 4.145983 2.549177 9.697105 37 H 9.242544 8.881199 7.718650 3.332259 7.688036 38 H 11.178159 10.536900 9.464312 4.064020 5.616910 39 H 13.433985 12.586095 11.606015 5.807212 3.477361 40 H 12.605830 11.144100 10.552581 4.838316 3.483999 41 H 10.139407 8.736995 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783575 11.976772 43 H 4.005090 3.236683 2.078637 4.667737 11.943418 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585913 2.540772 1.563544 0.000000 16 C 4.040518 3.694701 3.549089 2.561728 1.394291 17 C 4.425967 4.635057 4.678860 3.828764 2.392340 18 C 4.793657 5.407206 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417431 22 C 6.775350 5.534409 3.599555 2.560170 3.594816 23 C 8.822359 7.251931 5.671773 4.726471 5.816652 24 C 8.984421 7.652578 5.718218 4.781010 5.730814 25 C 10.335721 9.076470 7.034694 6.144088 6.998105 26 C 11.465734 10.063787 8.150897 7.278056 8.207493 27 C 12.719242 11.381326 9.383334 8.532275 9.396856 28 C 12.955014 11.801441 9.641622 8.811633 9.543721 29 C 11.971822 10.977869 8.723327 7.906395 8.531141 30 C 10.634782 9.607632 7.385547 6.537023 7.205314 31 C 14.322268 13.208059 11.012201 10.203688 10.894517 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240317 3.472687 3.777320 2.786057 2.171806 35 H 5.568174 6.355552 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987076 6.583045 5.670557 6.774479 38 H 11.460144 9.911736 8.189021 7.324066 8.347396 39 H 13.599875 12.176734 10.261508 9.419153 10.328403 40 H 12.340594 11.502793 9.173389 8.396888 8.898937 41 H 9.905711 9.042254 6.747595 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540312 4.676927 4.975117 4.246238 2.979550 22 C 4.472566 5.647188 6.065114 5.450819 4.267668 23 C 6.403469 7.596340 8.192034 7.743264 6.631950 24 C 6.511748 7.600309 7.965229 7.351664 6.274733 25 C 7.810271 8.809578 9.052893 8.381142 7.380234 26 C 8.931507 9.966725 10.302779 9.698637 8.690248 27 C 10.150837 11.123123 11.367463 10.721524 9.768434 28 C 10.383606 11.254685 11.328249 10.592528 9.718881 29 C 9.442449 10.249579 10.209103 9.404619 8.571381 30 C 8.121507 8.986289 9.014963 8.226905 7.325936 31 C 11.740401 12.563300 12.574904 11.821214 10.999291 32 H 4.678240 4.772801 4.967116 4.919565 4.755414 33 H 4.032476 5.125718 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864128 4.852874 3.892036 2.678722 37 H 7.254659 8.451333 9.125507 8.748521 7.655331 38 H 8.976648 10.080069 10.554182 10.035356 8.985733 39 H 11.031997 12.028197 12.332375 11.727565 10.764011 40 H 9.855005 10.564310 10.383403 9.518034 8.774142 41 H 7.452847 8.249858 8.165878 7.306594 6.442622 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833635 9.944387 11.271181 33 H 4.653913 5.333425 6.746652 7.322650 8.772068 34 H 3.866935 4.577227 6.213451 6.551000 7.915318 35 H 5.999176 7.045135 9.116285 8.855926 9.879668 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897792 6.110156 5.919046 7.109611 43 H 2.833095 3.577472 5.319544 5.504424 6.824486 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647415 10.996070 11.533883 10.819147 9.446570 34 H 8.922537 10.197912 10.571149 9.742741 8.401235 35 H 11.125467 12.142511 12.048405 10.912622 9.775026 36 H 6.239734 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565322 8.549967 7.267208 43 H 7.827235 9.079435 9.443450 8.635714 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955307 4.960924 3.559164 0.000000 35 H 13.250298 5.575894 7.023542 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822964 37 H 6.583055 10.696672 7.377572 6.956363 10.033152 38 H 4.568981 12.464718 9.390094 8.838494 11.407172 39 H 2.663520 14.570504 11.726208 11.011595 13.108760 40 H 2.667009 13.134243 11.431818 10.255649 11.027624 41 H 4.587230 10.723898 8.990733 7.845952 8.912962 42 H 10.886414 4.573895 3.830071 4.516610 6.137459 43 H 10.818437 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943076 2.476325 42 H 2.679643 7.083291 8.472446 10.382553 8.888097 43 H 3.386476 6.145427 7.774566 9.896360 9.167223 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367602 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428398818 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075905798 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000554 -0.000000121 -0.000000148 2 9 -0.000000883 0.000001099 0.000000368 3 9 0.000000482 -0.000000185 0.000000031 4 8 -0.000000909 -0.000000173 -0.000000171 5 1 -0.000000779 0.000000221 -0.000000066 6 7 -0.000001238 -0.000000520 -0.000000465 7 7 -0.000000485 -0.000000560 -0.000000402 8 7 -0.000000651 -0.000000614 -0.000000395 9 7 0.000000344 -0.000000059 -0.000000065 10 7 0.000001878 0.000000187 0.000000485 11 6 -0.000000829 -0.000000452 -0.000000427 12 6 -0.000001143 -0.000000576 -0.000000519 13 6 -0.000000395 -0.000000623 -0.000000350 14 6 -0.000000222 -0.000000067 -0.000000174 15 6 -0.000000306 0.000000170 0.000000096 16 6 -0.000000623 0.000000536 0.000000120 17 6 -0.000000593 0.000000701 0.000000223 18 6 -0.000000109 0.000000848 0.000000393 19 6 0.000000246 0.000000525 0.000000275 20 6 0.000000120 0.000000183 0.000000107 21 6 -0.000000039 -0.000000108 -0.000000100 22 6 -0.000000107 0.000000010 0.000000013 23 6 -0.000000291 -0.000000007 -0.000000079 24 6 0.000000216 -0.000000049 0.000000081 25 6 0.000000542 0.000000019 0.000000123 26 6 0.000000449 -0.000000005 0.000000096 27 6 0.000000764 0.000000078 0.000000211 28 6 0.000001235 0.000000121 0.000000325 29 6 0.000001368 0.000000111 0.000000339 30 6 0.000001011 0.000000096 0.000000254 31 6 0.000001641 0.000000097 0.000000286 32 1 -0.000000820 -0.000000480 -0.000000384 33 1 -0.000001336 -0.000000534 -0.000000528 34 1 -0.000000988 0.000000514 0.000000050 35 1 -0.000000072 0.000001056 0.000000517 36 1 0.000000382 -0.000000149 -0.000000004 37 1 -0.000000463 -0.000000011 -0.000000103 38 1 0.000000077 -0.000000010 0.000000015 39 1 0.000000702 0.000000056 0.000000141 40 1 0.000001727 0.000000123 0.000000398 41 1 0.000001106 0.000000068 0.000000260 42 1 0.000000009 -0.000000709 -0.000000340 43 1 -0.000000465 -0.000000806 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 Search for a local minimum. Step number 71 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -4.96D-11 DEPred=-9.42D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00352 0.00544 0.00668 0.01106 Eigenvalues --- 0.01194 0.01448 0.01530 0.01613 0.01824 Eigenvalues --- 0.01842 0.01877 0.01966 0.02085 0.02120 Eigenvalues --- 0.02123 0.02142 0.02182 0.02189 0.02207 Eigenvalues --- 0.02227 0.02232 0.02254 0.02259 0.02288 Eigenvalues --- 0.02305 0.02357 0.02431 0.02507 0.02525 Eigenvalues --- 0.02593 0.03521 0.04368 0.05401 0.05474 Eigenvalues --- 0.05623 0.06191 0.06366 0.07222 0.07411 Eigenvalues --- 0.08110 0.08167 0.09306 0.12774 0.13164 Eigenvalues --- 0.15395 0.15690 0.15839 0.15891 0.15982 Eigenvalues --- 0.16000 0.16002 0.16009 0.16032 0.16113 Eigenvalues --- 0.16215 0.16507 0.19507 0.21541 0.22049 Eigenvalues --- 0.22863 0.23086 0.23315 0.23474 0.23671 Eigenvalues --- 0.23917 0.24342 0.24793 0.24912 0.24932 Eigenvalues --- 0.25063 0.25613 0.25859 0.26190 0.26536 Eigenvalues --- 0.27634 0.31368 0.32809 0.34181 0.34658 Eigenvalues --- 0.34922 0.35414 0.35538 0.35802 0.35855 Eigenvalues --- 0.35881 0.35959 0.35971 0.36048 0.36215 Eigenvalues --- 0.36457 0.36541 0.37066 0.38738 0.39491 Eigenvalues --- 0.40540 0.41119 0.41735 0.42462 0.42994 Eigenvalues --- 0.43821 0.44746 0.45235 0.46135 0.46303 Eigenvalues --- 0.46704 0.47255 0.47478 0.47708 0.49328 Eigenvalues --- 0.50176 0.51453 0.52313 0.52718 0.53718 Eigenvalues --- 0.53886 0.54465 0.54559 0.55927 0.57017 Eigenvalues --- 0.60910 0.67597 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.29968474D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55449816D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00003 -0.00003 -3.05949 D80 0.08190 -0.00000 0.00000 -0.00003 -0.00003 0.08187 D81 0.09466 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04716 -0.00000 0.00000 -0.00003 -0.00003 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.076530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329646 7.763649 2 9 0 -0.202204 7.355355 1.467779 3 9 0 3.056417 10.102785 4.835385 4 8 0 2.796162 5.892593 5.092505 5 1 0 1.848819 5.714511 5.058417 6 7 0 4.823083 6.250511 1.485233 7 7 0 4.793584 8.246669 2.542665 8 7 0 4.713247 7.233146 3.432937 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168762 9.200845 15.905140 11 6 0 4.861749 7.604481 1.395129 12 6 0 4.718896 6.055216 2.782121 13 6 0 4.478858 7.502944 4.825539 14 6 0 2.993713 7.285385 5.184842 15 6 0 2.087087 8.056258 4.170715 16 6 0 1.292215 7.347453 3.270814 17 6 0 0.558517 8.047952 2.330416 18 6 0 0.530559 9.442678 2.312200 19 6 0 1.358795 10.109764 3.179682 20 6 0 2.142546 9.441787 4.068039 21 6 0 2.642665 7.810297 6.510543 22 6 0 2.259808 7.094262 7.630108 23 6 0 1.764501 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071157 6.442373 12.153574 27 6 0 0.701868 6.923080 13.395561 28 6 0 0.522756 8.296410 13.582286 29 6 0 0.718258 9.178827 12.516161 30 6 0 1.087133 8.688146 11.278269 31 6 0 0.141117 8.796495 14.864432 32 1 0 4.948566 8.130795 0.459506 33 1 0 4.647513 5.110857 3.293010 34 1 0 1.282536 6.268987 3.235245 35 1 0 -0.184768 9.941780 1.667769 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583612 4.618166 9.986172 38 1 0 1.213178 5.378382 12.028455 39 1 0 0.553269 6.244527 14.222615 40 1 0 0.579335 10.239675 12.664856 41 1 0 1.240812 9.359629 10.446715 42 1 0 4.764462 8.531457 5.012097 43 1 0 5.076212 6.831564 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145337 5.402281 4.153183 4.679871 7 N 6.506840 5.187265 3.423373 4.004130 4.627361 8 N 5.342679 5.295134 3.598162 2.868182 3.626760 9 N 2.595683 7.614719 4.747002 4.191295 4.212064 10 N 9.328706 14.554873 11.565238 11.689669 11.570504 11 C 7.256605 5.070598 4.619102 4.568129 5.105821 12 C 5.615692 5.256909 4.833481 3.010187 3.678987 13 C 4.290975 5.762697 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515664 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641082 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329050 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724757 7.069510 6.342644 6.259057 26 C 4.674702 10.800056 8.419962 7.289485 7.174664 27 C 6.049220 11.969804 9.430325 8.624889 8.502006 28 C 6.750805 12.172610 9.283895 9.111701 9.004499 29 C 6.299868 11.235615 8.081769 8.380196 8.300458 30 C 4.993850 9.984210 6.884042 6.999970 6.936082 31 C 8.173381 13.478319 10.525548 10.534347 10.419828 32 H 8.281715 5.305503 5.159195 5.577372 6.049533 33 H 5.087062 5.647035 5.461671 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123835 7.666864 5.200232 5.055203 38 H 4.384649 10.836955 8.801009 7.132857 7.007029 39 H 6.735512 12.825385 10.453323 9.408152 9.270485 40 H 7.131294 11.588988 8.213117 9.008437 8.941287 41 H 4.941494 9.312395 5.944386 6.565593 6.533782 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616937 12.003985 16 C 4.105924 3.687597 3.426779 5.547981 12.852848 17 C 4.704429 4.245035 4.375071 6.593150 13.642991 18 C 5.412908 4.433614 4.861375 6.833113 13.613065 19 C 5.455849 3.959128 4.426220 6.114041 12.849001 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695692 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289103 9.285017 8.389394 2.432669 5.374358 26 C 11.310494 10.463342 9.483652 3.708946 4.818798 27 C 12.621121 11.673876 10.744356 4.846358 3.499171 28 C 13.000662 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814241 10.111902 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949476 4.088808 3.569099 5.754415 13.085422 35 H 6.223934 5.331306 5.868822 7.741068 14.256646 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881202 7.718654 3.332259 7.688039 38 H 11.178173 10.536915 9.464330 4.064023 5.616910 39 H 13.433996 12.586106 11.606029 5.807213 3.477360 40 H 12.605824 11.144089 10.552572 4.838314 3.483999 41 H 10.139401 8.736983 8.110044 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976776 43 H 4.005090 3.236683 2.078638 4.667743 11.943425 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694705 3.549090 2.561728 1.394291 17 C 4.425973 4.635061 4.678862 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599558 2.560170 3.594812 23 C 8.822362 7.251936 5.671778 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034699 6.144088 6.998099 26 C 11.465741 10.063798 8.150911 7.278058 8.207483 27 C 12.719249 11.381336 9.383346 8.532276 9.396846 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971818 10.977867 8.723323 7.906393 8.531138 30 C 10.634779 9.607630 7.385542 6.537021 7.205312 31 C 14.322269 13.208063 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472693 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663011 37 H 9.668003 7.987081 6.583049 5.670556 6.774474 38 H 11.460157 9.911753 8.189043 7.324070 8.347383 39 H 13.599884 12.176747 10.261525 9.419155 10.328391 40 H 12.340586 11.502787 9.173379 8.396884 8.898936 41 H 9.905702 9.042246 6.747581 5.921356 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246235 2.979548 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743257 6.631945 24 C 6.511738 7.600297 7.965217 7.351655 6.274728 25 C 7.810260 8.809565 9.052878 8.381131 7.380228 26 C 8.931488 9.966700 10.302754 9.698620 8.690239 27 C 10.150818 11.123099 11.367437 10.721506 9.768424 28 C 10.383595 11.254670 11.328232 10.592515 9.718874 29 C 9.442446 10.249575 10.209097 9.404614 8.571377 30 C 8.121506 8.986287 9.014960 8.226902 7.325933 31 C 11.740389 12.563284 12.574886 11.821201 10.999284 32 H 4.678246 4.772809 4.967122 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976623 10.080036 10.554150 10.035335 8.985723 39 H 11.031973 12.028165 12.332343 11.727544 10.764000 40 H 9.855008 10.564314 10.383404 9.518033 8.774140 41 H 7.452855 8.249868 8.165886 7.306599 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746657 7.322655 8.772074 34 H 3.866932 4.577222 6.213443 6.550991 7.915308 35 H 5.999171 7.045126 9.116271 8.855911 9.879650 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833097 3.577478 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820172 11.500737 33 H 9.647427 10.996081 11.533888 10.819146 9.446569 34 H 8.922518 10.197893 10.571138 9.742739 8.401235 35 H 11.125435 12.142479 12.048384 10.912614 9.775021 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306953 9.453783 9.565326 8.549960 7.267201 43 H 7.827257 9.079455 9.443458 8.635710 7.310726 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955297 4.960931 3.559168 0.000000 35 H 13.250276 5.575902 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377577 6.956354 10.033138 38 H 4.568980 12.464729 9.390113 8.838468 11.407132 39 H 2.663520 14.570512 11.726223 11.011572 13.108719 40 H 2.667009 13.134235 11.431813 10.255653 11.027626 41 H 4.587230 10.723890 8.990727 7.845961 8.912972 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307557 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472471 10.382573 8.888083 43 H 3.386476 6.145435 7.774599 9.896387 9.167210 41 42 43 41 H 0.000000 42 H 6.529705 0.000000 43 H 6.794854 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429891164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077398169 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2289 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2875 2688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000053 -0.000000155 2 9 -0.000000917 0.000001081 0.000000342 3 9 0.000000477 -0.000000126 0.000000020 4 8 -0.000000771 -0.000000046 -0.000000202 5 1 -0.000000911 0.000000211 -0.000000078 6 7 -0.000001291 -0.000000511 -0.000000508 7 7 -0.000000456 -0.000000553 -0.000000353 8 7 -0.000000650 -0.000000576 -0.000000430 9 7 0.000000315 -0.000000023 0.000000067 10 7 0.000001897 0.000000174 0.000000454 11 6 -0.000000827 -0.000000513 -0.000000387 12 6 -0.000001084 -0.000000543 -0.000000470 13 6 -0.000000343 -0.000000594 -0.000000361 14 6 -0.000000418 -0.000000173 -0.000000138 15 6 -0.000000288 0.000000191 -0.000000007 16 6 -0.000000625 0.000000508 0.000000134 17 6 -0.000000538 0.000000869 0.000000305 18 6 -0.000000115 0.000000777 0.000000369 19 6 0.000000186 0.000000437 0.000000252 20 6 0.000000149 0.000000170 0.000000123 21 6 0.000000036 -0.000000153 -0.000000047 22 6 -0.000000009 -0.000000097 -0.000000073 23 6 -0.000000273 -0.000000050 -0.000000060 24 6 0.000000171 -0.000000005 0.000000013 25 6 0.000000567 0.000000026 0.000000125 26 6 0.000000435 0.000000020 0.000000108 27 6 0.000000798 0.000000081 0.000000183 28 6 0.000001250 0.000000102 0.000000304 29 6 0.000001346 0.000000092 0.000000341 30 6 0.000001022 0.000000069 0.000000227 31 6 0.000001592 0.000000141 0.000000378 32 1 -0.000000820 -0.000000477 -0.000000398 33 1 -0.000001336 -0.000000569 -0.000000537 34 1 -0.000000981 0.000000505 0.000000051 35 1 -0.000000047 0.000001064 0.000000512 36 1 0.000000363 -0.000000137 0.000000011 37 1 -0.000000463 -0.000000016 -0.000000088 38 1 0.000000097 -0.000000027 0.000000003 39 1 0.000000703 0.000000050 0.000000167 40 1 0.000001716 0.000000144 0.000000406 41 1 0.000001095 0.000000072 0.000000241 42 1 0.000000009 -0.000000703 -0.000000339 43 1 -0.000000462 -0.000000838 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 72 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= 4.00D-11 DEPred=-3.08D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00365 0.00543 0.00673 0.01103 Eigenvalues --- 0.01194 0.01448 0.01526 0.01613 0.01824 Eigenvalues --- 0.01842 0.01877 0.01963 0.02084 0.02120 Eigenvalues --- 0.02124 0.02150 0.02182 0.02189 0.02206 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02291 Eigenvalues --- 0.02305 0.02357 0.02429 0.02507 0.02524 Eigenvalues --- 0.02595 0.03516 0.04384 0.05398 0.05472 Eigenvalues --- 0.05631 0.06197 0.06359 0.07220 0.07444 Eigenvalues --- 0.08108 0.08165 0.09304 0.12780 0.13165 Eigenvalues --- 0.15399 0.15683 0.15836 0.15887 0.15983 Eigenvalues --- 0.16001 0.16002 0.16009 0.16032 0.16115 Eigenvalues --- 0.16217 0.16536 0.19582 0.21506 0.22049 Eigenvalues --- 0.22841 0.23079 0.23315 0.23443 0.23664 Eigenvalues --- 0.23915 0.24327 0.24788 0.24907 0.24934 Eigenvalues --- 0.25063 0.25604 0.25857 0.26186 0.26454 Eigenvalues --- 0.27631 0.31394 0.32763 0.34162 0.34683 Eigenvalues --- 0.34929 0.35414 0.35536 0.35799 0.35851 Eigenvalues --- 0.35881 0.35959 0.35973 0.36051 0.36223 Eigenvalues --- 0.36458 0.36540 0.37121 0.38699 0.39565 Eigenvalues --- 0.40485 0.41086 0.41726 0.42456 0.42995 Eigenvalues --- 0.43814 0.44731 0.45229 0.46115 0.46281 Eigenvalues --- 0.46705 0.47255 0.47451 0.47698 0.49370 Eigenvalues --- 0.50134 0.51461 0.52314 0.52746 0.53663 Eigenvalues --- 0.53908 0.54507 0.54564 0.55944 0.57020 Eigenvalues --- 0.60955 0.67662 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.91083995D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04681289D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08190 D81 0.09462 0.00000 0.00000 0.00003 0.00003 0.09466 D82 -3.04720 0.00000 0.00000 0.00003 0.00003 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.418354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202198 7.355371 1.467770 3 9 0 3.056424 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823080 6.250503 1.485235 7 7 0 4.793589 8.246661 2.542668 8 7 0 4.713246 7.233138 3.432940 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168757 9.200842 15.905143 11 6 0 4.861754 7.604473 1.395133 12 6 0 4.718891 6.055208 2.782124 13 6 0 4.478855 7.502937 4.825541 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347461 3.270809 17 6 0 0.558523 8.047963 2.330410 18 6 0 0.530571 9.442690 2.312194 19 6 0 1.358807 10.109772 3.179680 20 6 0 2.142553 9.441791 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071193 6.442376 12.153584 27 6 0 0.701906 6.923082 13.395572 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718225 9.178823 12.516154 30 6 0 1.087099 8.688143 11.278262 31 6 0 0.141121 8.796492 14.864435 32 1 0 4.948575 8.130787 0.459510 33 1 0 4.647502 5.110849 3.293012 34 1 0 1.282532 6.268995 3.235240 35 1 0 -0.184751 9.941796 1.667761 36 1 0 2.662073 8.883321 6.635869 37 1 0 1.583598 4.618167 9.986170 38 1 0 1.213244 5.378388 12.028470 39 1 0 0.553336 6.244531 14.222632 40 1 0 0.579275 10.239668 12.664844 41 1 0 1.240750 9.359624 10.446701 42 1 0 4.764463 8.531449 5.012101 43 1 0 5.076205 6.831554 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402284 4.153182 4.679870 7 N 6.506839 5.187263 3.423376 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868181 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328705 14.554884 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619105 4.568128 5.105821 12 C 5.615690 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603397 4.428986 4.329052 24 C 2.555285 8.505837 6.071005 4.887392 4.827540 25 C 3.984971 9.724766 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174672 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750805 12.172620 9.283896 9.111701 9.004500 29 C 6.299867 11.235611 8.081773 8.380195 8.300454 30 C 4.993849 9.984204 6.884045 6.999969 6.936078 31 C 8.173381 13.478329 10.525549 10.534347 10.419829 32 H 8.281714 5.305499 5.159198 5.577371 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363591 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200233 5.055206 38 H 4.384648 10.836989 8.801004 7.132856 7.007041 39 H 6.735512 12.825416 10.453321 9.408152 9.270495 40 H 7.131293 11.588975 8.213123 9.008437 8.941281 41 H 4.941494 9.312375 5.944392 6.565592 6.533773 42 H 4.923965 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426777 5.547985 12.852854 17 C 4.704427 4.245034 4.375070 6.593155 13.643000 18 C 5.412906 4.433613 4.861374 6.833118 13.613075 19 C 5.455849 3.959128 4.426220 6.114045 12.849009 20 C 4.903103 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085428 35 H 6.223932 5.331305 5.868820 7.741075 14.256659 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718652 3.332259 7.688036 38 H 11.178162 10.536902 9.464315 4.064020 5.616910 39 H 13.433988 12.586096 11.606017 5.807212 3.477360 40 H 12.605831 11.144100 10.552582 4.838316 3.483999 41 H 10.139408 8.736995 8.110056 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652580 5.718220 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207491 27 C 12.719244 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971822 10.977870 8.723329 7.906395 8.531138 30 C 10.634783 9.607633 7.385549 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460146 9.911739 8.189024 7.324066 8.347393 39 H 13.599877 12.176736 10.261511 9.419153 10.328400 40 H 12.340594 11.502794 9.173390 8.396887 8.898934 41 H 9.905711 9.042254 6.747596 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511744 7.600304 7.965224 7.351660 6.274730 25 C 7.810266 8.809572 9.052886 8.381137 7.380232 26 C 8.931502 9.966719 10.302772 9.698632 8.690245 27 C 10.150832 11.123117 11.367455 10.721519 9.768431 28 C 10.383601 11.254678 11.328241 10.592522 9.718878 29 C 9.442445 10.249572 10.209096 9.404614 8.571378 30 C 8.121503 8.986283 9.014957 8.226900 7.325933 31 C 11.740396 12.563292 12.574896 11.821209 10.999288 32 H 4.678244 4.772806 4.967121 4.919567 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451328 9.125503 8.748518 7.655329 38 H 8.976643 10.080063 10.554176 10.035352 8.985730 39 H 11.031991 12.028190 12.332367 11.727560 10.764008 40 H 9.855001 10.564304 10.383396 9.518029 8.774139 41 H 7.452843 8.249853 8.165872 7.306590 6.442619 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727960 9.833636 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772070 34 H 3.866934 4.577225 6.213448 6.550996 7.915314 35 H 5.999174 7.045130 9.116279 8.855919 9.879660 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833096 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820176 11.500741 33 H 9.647418 10.996073 11.533885 10.819149 9.446572 34 H 8.922533 10.197907 10.571144 9.742737 8.401231 35 H 11.125458 12.142501 12.048395 10.912613 9.775018 36 H 6.239735 7.306050 7.292041 6.200292 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565324 8.549968 7.267210 43 H 7.827239 9.079439 9.443454 8.635717 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960929 3.559166 0.000000 35 H 13.250288 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377574 6.956359 10.033145 38 H 4.568981 12.464720 9.390097 8.838489 11.407163 39 H 2.663520 14.570505 11.726211 11.011590 13.108750 40 H 2.667009 13.134243 11.431819 10.255645 11.027615 41 H 4.587230 10.723898 8.990734 7.845948 8.912955 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472449 10.382556 8.888098 43 H 3.386476 6.145431 7.774571 9.896364 9.167225 41 42 43 41 H 0.000000 42 H 6.529725 0.000000 43 H 6.794874 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428790916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076297919 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000030 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2559 1761. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000569 -0.000000066 -0.000000150 2 9 -0.000000911 0.000001079 0.000000347 3 9 0.000000484 -0.000000159 0.000000030 4 8 -0.000000819 -0.000000075 -0.000000196 5 1 -0.000000883 0.000000205 -0.000000068 6 7 -0.000001237 -0.000000487 -0.000000499 7 7 -0.000000472 -0.000000571 -0.000000357 8 7 -0.000000626 -0.000000571 -0.000000418 9 7 0.000000320 -0.000000024 0.000000035 10 7 0.000001892 0.000000174 0.000000451 11 6 -0.000000851 -0.000000520 -0.000000422 12 6 -0.000001138 -0.000000544 -0.000000480 13 6 -0.000000350 -0.000000589 -0.000000368 14 6 -0.000000342 -0.000000168 -0.000000156 15 6 -0.000000264 0.000000174 0.000000067 16 6 -0.000000638 0.000000484 0.000000116 17 6 -0.000000554 0.000000777 0.000000275 18 6 -0.000000124 0.000000815 0.000000363 19 6 0.000000211 0.000000504 0.000000273 20 6 0.000000154 0.000000190 0.000000119 21 6 0.000000006 -0.000000099 -0.000000081 22 6 -0.000000071 -0.000000111 -0.000000017 23 6 -0.000000283 -0.000000035 -0.000000078 24 6 0.000000220 -0.000000021 0.000000028 25 6 0.000000544 0.000000027 0.000000122 26 6 0.000000441 0.000000008 0.000000103 27 6 0.000000776 0.000000042 0.000000174 28 6 0.000001248 0.000000105 0.000000298 29 6 0.000001378 0.000000111 0.000000316 30 6 0.000001021 0.000000080 0.000000231 31 6 0.000001595 0.000000148 0.000000404 32 1 -0.000000820 -0.000000478 -0.000000391 33 1 -0.000001333 -0.000000559 -0.000000539 34 1 -0.000000982 0.000000509 0.000000049 35 1 -0.000000067 0.000001068 0.000000509 36 1 0.000000366 -0.000000137 0.000000004 37 1 -0.000000464 -0.000000005 -0.000000101 38 1 0.000000078 -0.000000016 0.000000007 39 1 0.000000694 0.000000050 0.000000162 40 1 0.000001724 0.000000146 0.000000408 41 1 0.000001109 0.000000069 0.000000257 42 1 0.000000006 -0.000000704 -0.000000339 43 1 -0.000000468 -0.000000828 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 73 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 2.73D-12 DEPred=-2.42D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00390 0.00553 0.00679 0.01104 Eigenvalues --- 0.01196 0.01444 0.01523 0.01613 0.01810 Eigenvalues --- 0.01842 0.01877 0.01961 0.02084 0.02119 Eigenvalues --- 0.02123 0.02140 0.02182 0.02189 0.02205 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02287 Eigenvalues --- 0.02305 0.02357 0.02430 0.02508 0.02523 Eigenvalues --- 0.02593 0.03505 0.04377 0.05397 0.05473 Eigenvalues --- 0.05631 0.06209 0.06370 0.07233 0.07459 Eigenvalues --- 0.08109 0.08168 0.09303 0.12779 0.13170 Eigenvalues --- 0.15396 0.15691 0.15830 0.15884 0.15982 Eigenvalues --- 0.16001 0.16002 0.16009 0.16031 0.16115 Eigenvalues --- 0.16220 0.16530 0.19576 0.21489 0.22048 Eigenvalues --- 0.22831 0.23074 0.23317 0.23435 0.23663 Eigenvalues --- 0.23913 0.24339 0.24780 0.24906 0.24936 Eigenvalues --- 0.25064 0.25608 0.25856 0.26188 0.26431 Eigenvalues --- 0.27636 0.31359 0.32772 0.34174 0.34683 Eigenvalues --- 0.34929 0.35412 0.35532 0.35795 0.35848 Eigenvalues --- 0.35881 0.35959 0.35975 0.36050 0.36222 Eigenvalues --- 0.36459 0.36543 0.37086 0.38651 0.39586 Eigenvalues --- 0.40459 0.41077 0.41729 0.42457 0.42995 Eigenvalues --- 0.43819 0.44728 0.45222 0.46111 0.46277 Eigenvalues --- 0.46710 0.47255 0.47436 0.47701 0.49363 Eigenvalues --- 0.50135 0.51483 0.52314 0.52746 0.53624 Eigenvalues --- 0.53879 0.54510 0.54577 0.55951 0.57017 Eigenvalues --- 0.60943 0.67708 1.28710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.72093603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.03091467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.306773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202200 7.355345 1.467774 3 9 0 3.056406 10.102786 4.835385 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058416 6 7 0 4.823086 6.250515 1.485235 7 7 0 4.793580 8.246673 2.542665 8 7 0 4.713247 7.233152 3.432939 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168759 9.200846 15.905141 11 6 0 4.861749 7.604485 1.395131 12 6 0 4.718900 6.055221 2.782124 13 6 0 4.478856 7.502950 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292216 7.347448 3.270811 17 6 0 0.558517 8.047944 2.330412 18 6 0 0.530554 9.442670 2.312195 19 6 0 1.358786 10.109760 3.179679 20 6 0 2.142539 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764506 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071137 6.442371 12.153570 27 6 0 0.701849 6.923078 13.395557 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718281 9.178829 12.516167 30 6 0 1.087156 8.688148 11.278276 31 6 0 0.141119 8.796495 14.864433 32 1 0 4.948564 8.130799 0.459507 33 1 0 4.647520 5.110861 3.293013 34 1 0 1.282541 6.268982 3.235243 35 1 0 -0.184773 9.941770 1.667763 36 1 0 2.662066 8.883323 6.635868 37 1 0 1.583622 4.618165 9.986174 38 1 0 1.213139 5.378378 12.028446 39 1 0 0.553233 6.244524 14.222606 40 1 0 0.579375 10.239678 12.664867 41 1 0 1.240850 9.359632 10.446725 42 1 0 4.764457 8.531464 5.012098 43 1 0 5.076211 6.831571 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187261 3.423375 4.004129 4.627360 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191295 4.212065 10 N 9.328707 14.554881 11.565236 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105820 12 C 5.615691 5.256906 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603396 4.428986 4.329051 24 C 2.555285 8.505834 6.071004 4.887392 4.827539 25 C 3.984971 9.724763 7.069509 6.342644 6.259059 26 C 4.674702 10.800053 8.419962 7.289485 7.174662 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172617 9.283893 9.111701 9.004500 29 C 6.299868 11.235630 8.081766 8.380196 8.300462 30 C 4.993850 9.984225 6.884039 6.999970 6.936087 31 C 8.173382 13.478326 10.525546 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836945 8.801011 7.132857 7.007024 39 H 6.735512 12.825379 10.453324 9.408152 9.270482 40 H 7.131294 11.589009 8.213112 9.008437 8.941294 41 H 4.941495 9.312418 5.944381 6.565593 6.533790 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003987 16 C 4.105921 3.687594 3.426777 5.547984 12.852853 17 C 4.704426 4.245033 4.375069 6.593153 13.642997 18 C 5.412906 4.433612 4.861375 6.833116 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849003 20 C 4.903102 3.283759 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000661 11.837045 11.031772 5.046299 2.586861 29 C 12.128723 10.814236 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764409 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569097 5.754418 13.085427 35 H 6.223932 5.331304 5.868821 7.741072 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433998 12.586110 11.606034 5.807214 3.477361 40 H 12.605819 11.144082 10.552563 4.838313 3.483999 41 H 10.139395 8.736975 8.110034 2.453989 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465743 10.063799 8.150914 7.278059 8.207483 27 C 12.719250 11.381337 9.383348 8.532277 9.396846 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607625 7.385535 6.537020 7.205317 31 C 14.322268 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460161 9.911758 8.189052 7.324072 8.347381 39 H 13.599887 12.176750 10.261530 9.419157 10.328389 40 H 12.340580 11.502781 9.173368 8.396882 8.898942 41 H 9.905696 9.042238 6.747568 5.921354 6.465542 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631946 24 C 6.511742 7.600301 7.965220 7.351657 6.274729 25 C 7.810264 8.809569 9.052882 8.381133 7.380229 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150818 11.123097 11.367436 10.721505 9.768424 28 C 10.383600 11.254675 11.328237 10.592518 9.718875 29 C 9.442455 10.249587 10.209108 9.404620 8.571380 30 C 8.121516 8.986299 9.014971 8.226909 7.325936 31 C 11.740394 12.563289 12.574891 11.821204 10.999284 32 H 4.678242 4.772804 4.967119 4.919566 4.755413 33 H 4.032478 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976617 10.080028 10.554142 10.035330 8.985721 39 H 11.031970 12.028160 12.332337 11.727540 10.763998 40 H 9.855020 10.564331 10.383420 9.518043 8.774144 41 H 7.452870 8.249887 8.165904 7.306610 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116275 8.855915 9.879655 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668744 13.850002 12.820168 11.500734 33 H 9.647429 10.996083 11.533886 10.819142 9.446565 34 H 8.922517 10.197893 10.571143 9.742749 8.401245 35 H 11.125432 12.142477 12.048390 10.912628 9.775036 36 H 6.239739 7.306053 7.292040 6.200285 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453786 9.565323 8.549952 7.267192 43 H 7.827262 9.079458 9.443455 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960927 3.559166 0.000000 35 H 13.250282 5.575899 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822960 37 H 6.583060 10.696673 7.377575 6.956358 10.033142 38 H 4.568980 12.464733 9.390118 8.838462 11.407123 39 H 2.663520 14.570514 11.726226 11.011568 13.108713 40 H 2.667009 13.134230 11.431806 10.255666 11.027645 41 H 4.587230 10.723885 8.990720 7.845976 8.912994 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083293 8.472482 10.382580 8.888070 43 H 3.386476 6.145432 7.774612 9.896394 9.167196 41 42 43 41 H 0.000000 42 H 6.529689 0.000000 43 H 6.794836 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429834952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077341938 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000048 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3214 1112. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 -0.000000099 -0.000000207 2 9 -0.000000896 0.000001109 0.000000376 3 9 0.000000479 -0.000000133 0.000000023 4 8 -0.000000855 -0.000000105 -0.000000201 5 1 -0.000000826 0.000000227 -0.000000068 6 7 -0.000001312 -0.000000519 -0.000000462 7 7 -0.000000448 -0.000000545 -0.000000372 8 7 -0.000000685 -0.000000587 -0.000000385 9 7 0.000000324 -0.000000059 0.000000025 10 7 0.000001880 0.000000180 0.000000473 11 6 -0.000000809 -0.000000501 -0.000000413 12 6 -0.000001058 -0.000000569 -0.000000532 13 6 -0.000000350 -0.000000612 -0.000000373 14 6 -0.000000309 -0.000000170 -0.000000111 15 6 -0.000000317 0.000000266 0.000000004 16 6 -0.000000654 0.000000503 0.000000127 17 6 -0.000000566 0.000000753 0.000000245 18 6 -0.000000108 0.000000824 0.000000376 19 6 0.000000254 0.000000439 0.000000305 20 6 0.000000103 0.000000182 0.000000083 21 6 -0.000000001 -0.000000139 -0.000000033 22 6 -0.000000026 -0.000000011 -0.000000069 23 6 -0.000000285 -0.000000026 -0.000000005 24 6 0.000000170 -0.000000011 0.000000002 25 6 0.000000563 0.000000013 0.000000132 26 6 0.000000440 0.000000017 0.000000124 27 6 0.000000798 0.000000074 0.000000193 28 6 0.000001234 0.000000121 0.000000321 29 6 0.000001344 0.000000084 0.000000321 30 6 0.000001004 0.000000096 0.000000253 31 6 0.000001629 0.000000119 0.000000325 32 1 -0.000000822 -0.000000476 -0.000000388 33 1 -0.000001339 -0.000000547 -0.000000538 34 1 -0.000000975 0.000000515 0.000000051 35 1 -0.000000059 0.000001063 0.000000508 36 1 0.000000379 -0.000000155 -0.000000004 37 1 -0.000000468 -0.000000016 -0.000000083 38 1 0.000000104 -0.000000019 0.000000008 39 1 0.000000707 0.000000059 0.000000156 40 1 0.000001716 0.000000128 0.000000404 41 1 0.000001093 0.000000063 0.000000247 42 1 0.000000005 -0.000000717 -0.000000343 43 1 -0.000000468 -0.000000816 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000018 Search for a local minimum. Step number 74 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= 7.73D-12 DEPred=-5.31D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00369 0.00550 0.00673 0.01104 Eigenvalues --- 0.01193 0.01448 0.01524 0.01612 0.01818 Eigenvalues --- 0.01842 0.01876 0.01962 0.02084 0.02120 Eigenvalues --- 0.02123 0.02148 0.02182 0.02189 0.02206 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02293 Eigenvalues --- 0.02306 0.02356 0.02429 0.02508 0.02523 Eigenvalues --- 0.02593 0.03506 0.04382 0.05392 0.05476 Eigenvalues --- 0.05627 0.06196 0.06367 0.07225 0.07461 Eigenvalues --- 0.08108 0.08162 0.09303 0.12778 0.13171 Eigenvalues --- 0.15388 0.15695 0.15827 0.15883 0.15982 Eigenvalues --- 0.16001 0.16002 0.16009 0.16029 0.16114 Eigenvalues --- 0.16219 0.16537 0.19568 0.21487 0.22047 Eigenvalues --- 0.22834 0.23074 0.23315 0.23429 0.23661 Eigenvalues --- 0.23914 0.24336 0.24782 0.24904 0.24934 Eigenvalues --- 0.25064 0.25605 0.25856 0.26190 0.26449 Eigenvalues --- 0.27635 0.31345 0.32788 0.34206 0.34677 Eigenvalues --- 0.34926 0.35413 0.35532 0.35794 0.35848 Eigenvalues --- 0.35881 0.35959 0.35975 0.36050 0.36222 Eigenvalues --- 0.36459 0.36548 0.37060 0.38643 0.39531 Eigenvalues --- 0.40425 0.41085 0.41724 0.42464 0.42995 Eigenvalues --- 0.43814 0.44722 0.45220 0.46114 0.46278 Eigenvalues --- 0.46700 0.47255 0.47435 0.47704 0.49335 Eigenvalues --- 0.50158 0.51493 0.52313 0.52739 0.53605 Eigenvalues --- 0.53877 0.54500 0.54565 0.55936 0.57017 Eigenvalues --- 0.60915 0.67694 1.28710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.21329706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.05557097D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05945 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.542868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202198 7.355376 1.467769 3 9 0 3.056428 10.102784 4.835389 4 8 0 2.796148 5.892593 5.092503 5 1 0 1.848804 5.714517 5.058413 6 7 0 4.823078 6.250501 1.485235 7 7 0 4.793590 8.246658 2.542669 8 7 0 4.713246 7.233136 3.432941 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200841 15.905144 11 6 0 4.861754 7.604471 1.395133 12 6 0 4.718888 6.055206 2.782124 13 6 0 4.478855 7.502934 4.825541 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087089 8.056263 4.170713 16 6 0 1.292216 7.347464 3.270809 17 6 0 0.558525 8.047967 2.330409 18 6 0 0.530575 9.442694 2.312194 19 6 0 1.358812 10.109775 3.179680 20 6 0 2.142556 9.441792 4.068038 21 6 0 2.642661 7.810296 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071204 6.442377 12.153587 27 6 0 0.701917 6.923083 13.395575 28 6 0 0.522758 8.296408 13.582289 29 6 0 0.718213 9.178822 12.516152 30 6 0 1.087087 8.688142 11.278260 31 6 0 0.141120 8.796492 14.864436 32 1 0 4.948576 8.130785 0.459510 33 1 0 4.647498 5.110847 3.293012 34 1 0 1.282530 6.268998 3.235239 35 1 0 -0.184746 9.941801 1.667760 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583593 4.618167 9.986169 38 1 0 1.213266 5.378390 12.028476 39 1 0 0.553357 6.244533 14.222637 40 1 0 0.579254 10.239666 12.664839 41 1 0 1.240730 9.359622 10.446696 42 1 0 4.764465 8.531446 5.012101 43 1 0 5.076203 6.831550 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145334 5.402283 4.153182 4.679870 7 N 6.506839 5.187263 3.423376 4.004129 4.627362 8 N 5.342677 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212065 10 N 9.328705 14.554883 11.565241 11.689669 11.570504 11 C 7.256603 5.070595 4.619105 4.568128 5.105822 12 C 5.615690 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814432 19 C 6.679937 3.599180 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869294 2.389975 2.670427 22 C 1.769911 6.641087 4.182854 2.858516 2.947240 23 C 1.690541 8.364378 6.603397 4.428986 4.329052 24 C 2.555285 8.505837 6.071005 4.887392 4.827540 25 C 3.984971 9.724767 7.069511 6.342644 6.259059 26 C 4.674701 10.800084 8.419960 7.289485 7.174673 27 C 6.049220 11.969830 9.430324 8.624889 8.502014 28 C 6.750804 12.172620 9.283897 9.111701 9.004499 29 C 6.299867 11.235607 8.081774 8.380195 8.300452 30 C 4.993849 9.984199 6.884047 6.999969 6.936076 31 C 8.173380 13.478329 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159197 5.577371 6.049533 33 H 5.087058 5.647033 5.461673 2.697553 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200233 5.055205 38 H 4.384648 10.836998 8.801003 7.132856 7.007044 39 H 6.735512 12.825424 10.453320 9.408152 9.270496 40 H 7.131293 11.588967 8.213125 9.008437 8.941277 41 H 4.941493 9.312366 5.944394 6.565592 6.533769 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352622 13 C 3.583954 2.421506 1.437730 4.704419 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003990 16 C 4.105922 3.687596 3.426777 5.547985 12.852854 17 C 4.704426 4.245034 4.375069 6.593155 13.643000 18 C 5.412905 4.433613 4.861374 6.833119 13.613076 19 C 5.455848 3.959127 4.426219 6.114046 12.849010 20 C 4.903102 3.283760 3.448182 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483640 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128730 10.814249 10.111909 4.202460 3.503208 30 C 10.761183 9.499664 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085427 35 H 6.223931 5.331304 5.868820 7.741076 14.256660 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718652 3.332259 7.688035 38 H 11.178159 10.536898 9.464310 4.064019 5.616910 39 H 13.433986 12.586094 11.606014 5.807212 3.477360 40 H 12.605833 11.144103 10.552585 4.838317 3.483999 41 H 10.139410 8.736999 8.110060 2.453995 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792672 19 C 4.661733 5.280880 4.386245 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652580 5.718220 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998103 26 C 11.465734 10.063787 8.150897 7.278055 8.207492 27 C 12.719243 11.381327 9.383334 8.532274 9.396855 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971824 10.977872 8.723331 7.906396 8.531138 30 C 10.634785 9.607635 7.385552 6.537024 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355553 6.137493 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774478 38 H 11.460143 9.911735 8.189019 7.324065 8.347395 39 H 13.599875 12.176734 10.261507 9.419153 10.328402 40 H 12.340597 11.502797 9.173395 8.396888 8.898932 41 H 9.905714 9.042258 6.747601 5.921361 6.465527 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979550 22 C 4.472563 5.647185 6.065110 5.450817 4.267667 23 C 6.403466 7.596336 8.192030 7.743262 6.631949 24 C 6.511744 7.600304 7.965225 7.351661 6.274731 25 C 7.810266 8.809573 9.052887 8.381138 7.380232 26 C 8.931505 9.966723 10.302776 9.698636 8.690246 27 C 10.150834 11.123120 11.367460 10.721522 9.768433 28 C 10.383601 11.254678 11.328242 10.592524 9.718879 29 C 9.442442 10.249569 10.209094 9.404613 8.571378 30 C 8.121500 8.986280 9.014954 8.226899 7.325933 31 C 11.740396 12.563293 12.574897 11.821210 10.999289 32 H 4.678244 4.772806 4.967120 4.919566 4.755414 33 H 4.032477 5.125718 6.056068 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254656 8.451328 9.125503 8.748519 7.655330 38 H 8.976648 10.080070 10.554183 10.035356 8.985732 39 H 11.031995 12.028195 12.332373 11.727564 10.764010 40 H 9.854996 10.564299 10.383391 9.518027 8.774138 41 H 7.452838 8.249846 8.165865 7.306586 6.442617 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772070 34 H 3.866933 4.577224 6.213448 6.550996 7.915314 35 H 5.999174 7.045131 9.116280 8.855920 9.879661 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833096 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820178 11.500743 33 H 9.647416 10.996071 11.533885 10.819150 9.446574 34 H 8.922535 10.197909 10.571143 9.742734 8.401228 35 H 11.125463 12.142506 12.048397 10.912610 9.775015 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565324 8.549972 7.267214 43 H 7.827235 9.079436 9.443454 8.635721 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960929 3.559166 0.000000 35 H 13.250289 5.575898 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583054 10.696674 7.377575 6.956359 10.033146 38 H 4.568981 12.464718 9.390094 8.838494 11.407172 39 H 2.663520 14.570504 11.726208 11.011594 13.108757 40 H 2.667009 13.134246 11.431821 10.255640 11.027609 41 H 4.587230 10.723901 8.990738 7.845943 8.912947 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288180 0.000000 41 H 4.095056 4.776090 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472443 10.382552 8.888105 43 H 3.386476 6.145431 7.774563 9.896359 9.167231 41 42 43 41 H 0.000000 42 H 6.529732 0.000000 43 H 6.794882 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428721941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076228940 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000057 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3169 1131. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000065 -0.000000115 2 9 -0.000000914 0.000001066 0.000000329 3 9 0.000000491 -0.000000156 0.000000035 4 8 -0.000000821 -0.000000086 -0.000000188 5 1 -0.000000874 0.000000203 -0.000000077 6 7 -0.000001237 -0.000000497 -0.000000506 7 7 -0.000000479 -0.000000564 -0.000000363 8 7 -0.000000629 -0.000000583 -0.000000444 9 7 0.000000321 -0.000000019 0.000000016 10 7 0.000001895 0.000000178 0.000000458 11 6 -0.000000846 -0.000000500 -0.000000409 12 6 -0.000001137 -0.000000549 -0.000000463 13 6 -0.000000372 -0.000000593 -0.000000347 14 6 -0.000000343 -0.000000114 -0.000000193 15 6 -0.000000263 0.000000116 0.000000079 16 6 -0.000000609 0.000000515 0.000000134 17 6 -0.000000551 0.000000818 0.000000294 18 6 -0.000000122 0.000000818 0.000000372 19 6 0.000000185 0.000000501 0.000000239 20 6 0.000000145 0.000000173 0.000000124 21 6 0.000000005 -0.000000110 -0.000000101 22 6 -0.000000080 -0.000000105 -0.000000004 23 6 -0.000000275 -0.000000035 -0.000000100 24 6 0.000000214 -0.000000039 0.000000057 25 6 0.000000544 0.000000028 0.000000118 26 6 0.000000441 0.000000002 0.000000082 27 6 0.000000768 0.000000045 0.000000182 28 6 0.000001250 0.000000103 0.000000302 29 6 0.000001380 0.000000126 0.000000330 30 6 0.000001034 0.000000066 0.000000222 31 6 0.000001593 0.000000140 0.000000390 32 1 -0.000000819 -0.000000479 -0.000000392 33 1 -0.000001333 -0.000000557 -0.000000534 34 1 -0.000000988 0.000000506 0.000000048 35 1 -0.000000059 0.000001057 0.000000520 36 1 0.000000367 -0.000000131 0.000000010 37 1 -0.000000458 -0.000000000 -0.000000109 38 1 0.000000070 -0.000000012 0.000000009 39 1 0.000000691 0.000000048 0.000000160 40 1 0.000001728 0.000000147 0.000000408 41 1 0.000001112 0.000000075 0.000000258 42 1 0.000000012 -0.000000707 -0.000000340 43 1 -0.000000463 -0.000000831 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000018 Search for a local minimum. Step number 75 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= -9.55D-12 DEPred=-8.54D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00399 0.00546 0.00678 0.01114 Eigenvalues --- 0.01196 0.01452 0.01523 0.01613 0.01812 Eigenvalues --- 0.01842 0.01877 0.01963 0.02085 0.02119 Eigenvalues --- 0.02122 0.02138 0.02182 0.02189 0.02203 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02287 Eigenvalues --- 0.02306 0.02357 0.02431 0.02508 0.02523 Eigenvalues --- 0.02592 0.03504 0.04377 0.05400 0.05476 Eigenvalues --- 0.05629 0.06211 0.06375 0.07240 0.07472 Eigenvalues --- 0.08110 0.08169 0.09307 0.12776 0.13172 Eigenvalues --- 0.15385 0.15706 0.15831 0.15884 0.15983 Eigenvalues --- 0.16001 0.16002 0.16009 0.16030 0.16115 Eigenvalues --- 0.16223 0.16528 0.19581 0.21556 0.22046 Eigenvalues --- 0.22847 0.23080 0.23315 0.23429 0.23662 Eigenvalues --- 0.23916 0.24342 0.24787 0.24905 0.24935 Eigenvalues --- 0.25065 0.25615 0.25857 0.26197 0.26477 Eigenvalues --- 0.27639 0.31388 0.32804 0.34192 0.34675 Eigenvalues --- 0.34925 0.35415 0.35534 0.35794 0.35848 Eigenvalues --- 0.35881 0.35959 0.35977 0.36050 0.36219 Eigenvalues --- 0.36460 0.36545 0.37094 0.38663 0.39519 Eigenvalues --- 0.40453 0.41092 0.41735 0.42469 0.42995 Eigenvalues --- 0.43819 0.44719 0.45227 0.46122 0.46297 Eigenvalues --- 0.46703 0.47255 0.47455 0.47705 0.49324 Eigenvalues --- 0.50169 0.51511 0.52313 0.52740 0.53608 Eigenvalues --- 0.53884 0.54497 0.54563 0.55926 0.57019 Eigenvalues --- 0.60922 0.67669 1.28712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-9.83304593D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44458 0.55542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 0.00000 -0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 -0.00000 0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 -0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 -0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 0.00000 2.19187 A48 2.12395 -0.00000 -0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 -0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 -0.00000 0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 -0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 -0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 -0.00004 0.00000 -0.00004 -3.05949 D80 0.08191 -0.00000 -0.00003 -0.00000 -0.00003 0.08188 D81 0.09467 -0.00000 -0.00004 -0.00000 -0.00004 0.09463 D82 -3.04715 -0.00000 -0.00004 -0.00000 -0.00004 -3.04719 D83 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.794754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230132 5.329646 7.763648 2 9 0 -0.202201 7.355358 1.467775 3 9 0 3.056417 10.102785 4.835386 4 8 0 2.796158 5.892593 5.092505 5 1 0 1.848815 5.714513 5.058415 6 7 0 4.823082 6.250509 1.485234 7 7 0 4.793585 8.246667 2.542666 8 7 0 4.713247 7.233145 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604479 1.395131 12 6 0 4.718895 6.055214 2.782123 13 6 0 4.478857 7.502943 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347455 3.270811 17 6 0 0.558519 8.047954 2.330413 18 6 0 0.530562 9.442681 2.312197 19 6 0 1.358797 10.109766 3.179681 20 6 0 2.142547 9.441789 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764498 5.490336 9.380836 24 6 0 1.654690 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071166 6.442373 12.153577 27 6 0 0.701878 6.923080 13.395564 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718251 9.178826 12.516160 30 6 0 1.087125 8.688146 11.278268 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130793 0.459507 33 1 0 4.647511 5.110855 3.293012 34 1 0 1.282536 6.268989 3.235243 35 1 0 -0.184763 9.941783 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583608 4.618166 9.986171 38 1 0 1.213194 5.378383 12.028459 39 1 0 0.553286 6.244528 14.222619 40 1 0 0.579321 10.239673 12.664854 41 1 0 1.240797 9.359628 10.446712 42 1 0 4.764462 8.531455 5.012099 43 1 0 5.076209 6.831562 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565238 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800064 8.419961 7.289485 7.174667 27 C 6.049220 11.969811 9.430324 8.624889 8.502009 28 C 6.750805 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235616 8.081770 8.380196 8.300458 30 C 4.993849 9.984211 6.884042 6.999970 6.936082 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049532 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123838 7.666864 5.200232 5.055205 38 H 4.384649 10.836965 8.801007 7.132857 7.007033 39 H 6.735512 12.825395 10.453323 9.408152 9.270488 40 H 7.131294 11.588987 8.213118 9.008437 8.941286 41 H 4.941494 9.312392 5.944387 6.565593 6.533781 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849004 20 C 4.903102 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310492 10.463340 9.483649 3.708946 4.818798 27 C 12.621119 11.673874 10.744353 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499657 8.764415 2.821171 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088806 3.569098 5.754417 13.085425 35 H 6.223933 5.331305 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688038 38 H 11.178170 10.536912 9.464326 4.064022 5.616910 39 H 13.433993 12.586103 11.606026 5.807213 3.477360 40 H 12.605825 11.144091 10.552574 4.838315 3.483999 41 H 10.139402 8.736986 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465739 10.063795 8.150907 7.278057 8.207486 27 C 12.719247 11.381334 9.383343 8.532276 9.396849 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977868 8.723324 7.906394 8.531139 30 C 10.634779 9.607630 7.385543 6.537022 7.205313 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460154 9.911749 8.189038 7.324069 8.347386 39 H 13.599882 12.176744 10.261521 9.419155 10.328394 40 H 12.340588 11.502788 9.173381 8.396885 8.898936 41 H 9.905704 9.042247 6.747584 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052882 8.381134 7.380229 26 C 8.931492 9.966707 10.302760 9.698624 8.690241 27 C 10.150823 11.123105 11.367443 10.721510 9.768427 28 C 10.383598 11.254674 11.328236 10.592518 9.718876 29 C 9.442448 10.249576 10.209099 9.404615 8.571378 30 C 8.121507 8.986288 9.014961 8.226902 7.325934 31 C 11.740392 12.563288 12.574891 11.821204 10.999285 32 H 4.678244 4.772806 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976629 10.080044 10.554158 10.035340 8.985725 39 H 11.031979 12.028173 12.332350 11.727549 10.764002 40 H 9.855008 10.564314 10.383404 9.518034 8.774140 41 H 7.452854 8.249866 8.165884 7.306598 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435283 13.668742 13.850003 12.820173 11.500738 33 H 9.647425 10.996079 11.533887 10.819146 9.446569 34 H 8.922523 10.197898 10.571141 9.742740 8.401236 35 H 11.125443 12.142486 12.048389 10.912616 9.775023 36 H 6.239737 7.306051 7.292041 6.200289 4.906161 37 H 2.878885 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306949 9.453780 9.565324 8.549962 7.267203 43 H 7.827251 9.079450 9.443456 8.635711 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250281 5.575900 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033141 38 H 4.568981 12.464727 9.390108 8.838475 11.407141 39 H 2.663520 14.570510 11.726219 11.011578 13.108729 40 H 2.667009 13.134237 11.431814 10.255653 11.027625 41 H 4.587230 10.723892 8.990728 7.845959 8.912970 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472466 10.382568 8.888086 43 H 3.386476 6.145433 7.774592 9.896380 9.167213 41 42 43 41 H 0.000000 42 H 6.529709 0.000000 43 H 6.794858 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429495214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077002214 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2718. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000638 -0.000000056 0.000000027 2 9 -0.000000940 0.000001039 0.000000299 3 9 0.000000482 -0.000000128 0.000000050 4 8 -0.000000846 -0.000000115 -0.000000198 5 1 -0.000000842 0.000000229 -0.000000079 6 7 -0.000001251 -0.000000502 -0.000000471 7 7 -0.000000445 -0.000000509 -0.000000352 8 7 -0.000000655 -0.000000611 -0.000000380 9 7 0.000000307 -0.000000276 0.000000149 10 7 0.000001904 0.000000155 0.000000409 11 6 -0.000000846 -0.000000556 -0.000000432 12 6 -0.000001127 -0.000000562 -0.000000527 13 6 -0.000000324 -0.000000584 -0.000000343 14 6 -0.000000421 -0.000000186 -0.000000040 15 6 -0.000000151 0.000000076 0.000000162 16 6 -0.000000627 0.000000472 0.000000111 17 6 -0.000000646 0.000000618 0.000000236 18 6 -0.000000304 0.000000485 0.000000153 19 6 0.000000295 0.000001373 0.000000349 20 6 0.000000336 -0.000000103 0.000000278 21 6 -0.000000042 -0.000000161 0.000000069 22 6 -0.000000029 -0.000000007 -0.000000059 23 6 -0.000000268 0.000000100 -0.000000155 24 6 0.000000227 0.000000040 -0.000000102 25 6 0.000000567 -0.000000023 0.000000100 26 6 0.000000495 0.000000060 -0.000000052 27 6 0.000000841 -0.000000144 0.000000124 28 6 0.000001275 0.000000062 0.000000202 29 6 0.000001380 0.000000209 0.000000138 30 6 0.000001026 -0.000000052 0.000000179 31 6 0.000001508 0.000000267 0.000000701 32 1 -0.000000817 -0.000000462 -0.000000406 33 1 -0.000001339 -0.000000548 -0.000000537 34 1 -0.000000984 0.000000497 0.000000051 35 1 -0.000000122 0.000001146 0.000000435 36 1 0.000000370 -0.000000189 -0.000000018 37 1 -0.000000436 0.000000119 -0.000000189 38 1 0.000000099 0.000000057 0.000000044 39 1 0.000000715 0.000000060 0.000000207 40 1 0.000001683 0.000000167 0.000000432 41 1 0.000001064 0.000000052 0.000000297 42 1 0.000000007 -0.000000697 -0.000000349 43 1 -0.000000479 -0.000000814 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000085 Search for a local minimum. Step number 76 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -1.91D-11 DEPred=-9.79D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00140 0.00293 0.00551 0.00651 0.01096 Eigenvalues --- 0.01189 0.01442 0.01534 0.01611 0.01841 Eigenvalues --- 0.01845 0.01876 0.01970 0.02083 0.02121 Eigenvalues --- 0.02122 0.02151 0.02182 0.02190 0.02210 Eigenvalues --- 0.02227 0.02233 0.02254 0.02259 0.02306 Eigenvalues --- 0.02319 0.02361 0.02428 0.02507 0.02523 Eigenvalues --- 0.02596 0.03502 0.04374 0.05389 0.05477 Eigenvalues --- 0.05609 0.06156 0.06354 0.07179 0.07407 Eigenvalues --- 0.08107 0.08166 0.09301 0.12768 0.13225 Eigenvalues --- 0.15300 0.15690 0.15821 0.15878 0.15977 Eigenvalues --- 0.16000 0.16004 0.16009 0.16029 0.16112 Eigenvalues --- 0.16219 0.16485 0.19475 0.21430 0.22045 Eigenvalues --- 0.22831 0.23078 0.23316 0.23461 0.23664 Eigenvalues --- 0.23912 0.24328 0.24782 0.24905 0.24933 Eigenvalues --- 0.25064 0.25615 0.25858 0.26205 0.26505 Eigenvalues --- 0.27628 0.31336 0.32843 0.34154 0.34652 Eigenvalues --- 0.34925 0.35413 0.35532 0.35803 0.35847 Eigenvalues --- 0.35881 0.35964 0.35972 0.36048 0.36209 Eigenvalues --- 0.36460 0.36543 0.37075 0.38645 0.39634 Eigenvalues --- 0.40412 0.41069 0.41728 0.42445 0.42996 Eigenvalues --- 0.43800 0.44776 0.45301 0.46142 0.46343 Eigenvalues --- 0.46705 0.47255 0.47481 0.47804 0.49369 Eigenvalues --- 0.50119 0.51403 0.52305 0.52706 0.53752 Eigenvalues --- 0.53867 0.54450 0.54588 0.55983 0.57019 Eigenvalues --- 0.60907 0.67701 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.50268129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40029390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53712 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61350 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91502 A25 1.97124 0.00000 0.00000 -0.00001 -0.00001 1.97123 A26 1.84492 -0.00000 0.00000 0.00001 0.00001 1.84493 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09297 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 -0.00000 0.00000 -0.00001 -0.00001 -0.79350 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93216 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00001 -0.00001 -0.85435 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07127 0.00000 0.00000 -0.00001 -0.00001 -0.07128 D40 -3.11461 0.00000 0.00000 -0.00001 -0.00001 -3.11462 D41 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 D42 -1.09379 -0.00000 0.00000 -0.00001 -0.00001 -1.09380 D43 -2.20306 -0.00000 0.00000 -0.00001 -0.00001 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00001 -0.00001 1.03677 D45 0.08881 0.00000 0.00000 0.00002 0.00002 0.08883 D46 -3.02923 0.00000 0.00000 0.00001 0.00001 -3.02922 D47 -1.97922 0.00000 0.00000 0.00002 0.00002 -1.97919 D48 1.18593 0.00000 0.00000 0.00002 0.00002 1.18594 D49 2.20990 0.00000 0.00000 0.00002 0.00002 2.20993 D50 -0.90814 0.00000 0.00000 0.00002 0.00002 -0.90813 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09030 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00001 -0.00001 0.10906 D65 0.10737 -0.00000 0.00000 -0.00001 -0.00001 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00001 -0.00001 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00001 0.00001 3.02145 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00001 -0.00001 0.09395 D72 -3.10406 0.00000 0.00000 -0.00001 -0.00001 -3.10407 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00001 -0.00001 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00001 0.00001 -3.12375 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05949 0.00000 0.00000 0.00009 0.00009 -3.05940 D80 0.08188 0.00000 0.00000 0.00008 0.00008 0.08196 D81 0.09463 0.00000 0.00000 0.00009 0.00009 0.09472 D82 -3.04719 0.00000 0.00000 0.00009 0.00009 -3.04710 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01057 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13309 D94 -0.00596 -0.00000 0.00000 -0.00001 -0.00001 -0.00597 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.948879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230094 5.329649 7.763643 2 9 0 -0.202160 7.355400 1.467712 3 9 0 3.056415 10.102789 4.835397 4 8 0 2.796109 5.892599 5.092499 5 1 0 1.848763 5.714531 5.058401 6 7 0 4.823083 6.250483 1.485257 7 7 0 4.793600 8.246643 2.542686 8 7 0 4.713238 7.233123 3.432959 9 7 0 1.924692 7.702230 8.771197 10 7 0 -0.168725 9.200829 15.905163 11 6 0 4.861770 7.604452 1.395152 12 6 0 4.718878 6.055191 2.782145 13 6 0 4.478833 7.502926 4.825556 14 6 0 2.993679 7.285387 5.184840 15 6 0 2.087081 8.056273 4.170698 16 6 0 1.292222 7.347479 3.270778 17 6 0 0.558550 8.047988 2.330367 18 6 0 0.530608 9.442714 2.312151 19 6 0 1.358831 10.109790 3.179655 20 6 0 2.142556 9.441802 4.068027 21 6 0 2.642630 7.810300 6.510542 22 6 0 2.259777 7.094265 7.630106 23 6 0 1.764476 5.490338 9.380834 24 6 0 1.654679 6.828318 9.751700 25 6 0 1.266121 7.316116 11.080975 26 6 0 1.071273 6.442379 12.153607 27 6 0 0.701994 6.923082 13.395599 28 6 0 0.522776 8.296401 13.582302 29 6 0 0.718165 9.178812 12.516150 30 6 0 1.087032 8.688135 11.278255 31 6 0 0.141146 8.796482 14.864453 32 1 0 4.948606 8.130763 0.459529 33 1 0 4.647475 5.110833 3.293033 34 1 0 1.282533 6.269013 3.235207 35 1 0 -0.184694 9.941825 1.667701 36 1 0 2.662042 8.883325 6.635869 37 1 0 1.583579 4.618169 9.986170 38 1 0 1.213385 5.378397 12.028505 39 1 0 0.553486 6.244534 14.222673 40 1 0 0.579160 10.239651 12.664829 41 1 0 1.240625 9.359613 10.446680 42 1 0 4.764448 8.531436 5.012117 43 1 0 5.076169 6.831538 5.439883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046863 0.000000 3 F 5.660415 5.432105 0.000000 4 O 2.787883 4.926306 4.226058 0.000000 5 H 2.758964 4.448796 4.556858 0.964539 0.000000 6 N 6.854901 5.145310 5.402298 4.153180 4.679871 7 N 6.506828 5.187244 3.423393 4.004128 4.627362 8 N 5.342663 5.295119 3.598177 2.868182 3.626762 9 N 2.595683 7.614767 4.746999 4.191294 4.212073 10 N 9.328704 14.554955 11.565240 11.689668 11.570513 11 C 7.256592 5.070570 4.619121 4.568126 5.105821 12 C 5.615673 5.256890 4.833495 3.010185 3.678988 13 C 4.290958 5.762689 2.963555 2.344350 3.189019 14 C 3.325387 4.902584 2.839683 1.409759 1.947924 15 C 4.512670 3.610814 2.360013 2.456405 2.515664 16 C 5.013689 2.341856 3.626589 2.774350 2.484321 17 C 6.301104 1.342584 4.091053 4.157132 3.814687 18 C 7.037352 2.367890 3.630726 5.046399 4.814433 19 C 6.679955 3.599181 2.371355 4.848654 4.804999 20 C 5.529470 4.075832 1.364147 3.751469 3.867777 21 C 2.809641 5.807745 2.869291 2.389975 2.670428 22 C 1.769910 6.641117 4.182852 2.858514 2.947247 23 C 1.690541 8.364426 6.603394 4.428984 4.329064 24 C 2.555284 8.505887 6.071001 4.887390 4.827550 25 C 3.984970 9.724825 7.069507 6.342642 6.259068 26 C 4.674700 10.800167 8.419952 7.289483 7.174692 27 C 6.049218 11.969916 9.430318 8.624887 8.502031 28 C 6.750803 12.172686 9.283895 9.111698 9.004508 29 C 6.299865 11.235649 8.081776 8.380193 8.300452 30 C 4.993847 9.984235 6.884049 6.999967 6.936074 31 C 8.173379 13.478399 10.525549 10.534345 10.419838 32 H 8.281705 5.305471 5.159215 5.577369 6.049532 33 H 5.087039 5.647020 5.461683 2.697553 3.363594 34 H 4.720912 2.551194 4.517201 2.425311 1.987990 35 H 8.016476 2.594204 4.534865 6.083639 5.788075 36 H 3.753274 6.103118 2.210050 3.368146 3.631953 37 H 2.421530 9.123893 7.666861 5.200231 5.055218 38 H 4.384646 10.837096 8.800990 7.132853 7.007070 39 H 6.735510 12.825524 10.453312 9.408150 9.270519 40 H 7.131292 11.588995 8.213131 9.008435 8.941272 41 H 4.941492 9.312377 5.944401 6.565590 6.533759 42 H 4.923950 6.213941 2.327607 3.293066 4.054419 43 H 3.969343 6.626714 3.891772 2.490173 3.436479 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974532 6.879053 6.040930 0.000000 10 N 15.542085 14.286040 13.537404 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939900 15.440037 12 C 1.315643 2.205761 1.345776 6.810943 14.352607 13 C 3.583954 2.421506 1.437730 4.704406 12.134264 14 C 4.254958 3.338369 2.455342 3.765427 11.339976 15 C 4.237709 3.164160 2.849304 4.616959 12.004014 16 C 4.105906 3.687582 3.426767 5.548015 12.852897 17 C 4.704410 4.245019 4.375059 6.593192 13.643059 18 C 5.412895 4.433602 4.861368 6.833156 13.613139 19 C 5.455848 3.959127 4.426220 6.114073 12.849055 20 C 4.903106 3.283764 3.448185 5.019301 12.063079 21 C 5.695691 4.534418 3.753940 2.374379 9.904353 22 C 6.711310 5.799145 4.863620 1.335661 8.877601 23 C 8.501355 7.970764 6.863652 2.299955 7.750605 24 C 8.871683 7.989640 7.031723 1.340901 6.842421 25 C 10.289089 9.285008 8.389377 2.432668 5.374358 26 C 11.310464 10.463312 9.483612 3.708942 4.818798 27 C 12.621094 11.673850 10.744320 4.846355 3.499171 28 C 13.000651 11.837041 11.031758 5.046300 2.586861 29 C 12.128729 10.814255 10.111908 4.202461 3.503208 30 C 10.761182 9.499670 8.764422 2.821174 4.821625 31 C 14.401581 13.182321 12.410768 6.442530 1.158704 32 H 2.145537 2.092128 3.114875 8.855028 16.306433 33 H 2.144224 3.227642 2.127914 6.643730 14.106370 34 H 3.949451 4.088789 3.569083 5.754447 13.085468 35 H 6.223916 5.331290 5.868811 7.741121 14.256741 36 H 6.175011 4.658653 4.145987 2.549175 9.697106 37 H 9.242530 8.881188 7.718635 3.332258 7.688031 38 H 11.178128 10.536866 9.464269 4.064014 5.616911 39 H 13.433960 12.586068 11.605981 5.807210 3.477361 40 H 12.605839 11.144118 10.552594 4.838320 3.483999 41 H 10.139419 8.737017 8.110074 2.454000 5.639727 42 H 4.200587 2.485970 2.044989 4.783563 11.976758 43 H 4.005090 3.236683 2.078637 4.667715 11.943389 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543403 0.000000 15 C 3.950531 3.585911 2.540769 1.563543 0.000000 16 C 4.040505 3.694690 3.549083 2.561727 1.394290 17 C 4.425952 4.635047 4.678855 3.828763 2.392340 18 C 4.793648 5.407199 5.066405 4.355814 2.792673 19 C 4.661732 5.280880 4.386245 3.830241 2.393626 20 C 4.232522 4.445229 3.129102 2.573287 1.390435 21 C 5.579800 4.614342 2.511035 1.468419 2.417438 22 C 6.775346 5.534400 3.599544 2.560169 3.594828 23 C 8.822348 7.251914 5.671755 4.726469 5.816668 24 C 8.984414 7.652564 5.718202 4.781008 5.730831 25 C 10.335714 9.076455 7.034677 6.144087 6.998124 26 C 11.465716 10.063759 8.150862 7.278051 8.207519 27 C 12.719227 11.381300 9.383302 8.532271 9.396882 28 C 12.955010 11.801427 9.641607 8.811633 9.543741 29 C 11.971828 10.977867 8.723328 7.906398 8.531155 30 C 10.634789 9.607631 7.385550 6.537026 7.205326 31 C 14.322265 13.208046 11.012187 10.203688 10.894538 32 H 1.077003 3.123351 4.435884 5.183143 4.686859 33 H 3.141021 1.076066 2.845905 3.323050 4.000190 34 H 4.240300 3.472672 3.777312 2.786055 2.171805 35 H 5.568159 6.355543 6.137489 5.434058 3.870564 36 H 5.825756 5.203855 2.912639 2.183775 2.663018 37 H 9.667989 7.987059 6.583027 5.670556 6.774495 38 H 11.460115 9.911695 8.188971 7.324057 8.347424 39 H 13.599853 12.176701 10.261467 9.419148 10.328433 40 H 12.340610 11.502800 9.173402 8.396893 8.898946 41 H 9.905728 9.042265 6.747615 5.921366 6.465535 42 H 3.735131 3.332663 1.083611 2.172117 2.846411 43 H 4.123495 2.791764 1.088563 2.146577 3.470656 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383586 1.360014 0.000000 21 C 3.540321 4.676937 4.975128 4.246245 2.979555 22 C 4.472586 5.647211 6.065137 5.450836 4.267678 23 C 6.403498 7.596375 8.192069 7.743288 6.631963 24 C 6.511778 7.600346 7.965268 7.351691 6.274747 25 C 7.810303 8.809621 9.052937 8.381173 7.380251 26 C 8.931555 9.966790 10.302844 9.698681 8.690270 27 C 10.150886 11.123189 11.367530 10.721570 9.768458 28 C 10.383642 11.254733 11.328300 10.592565 9.718902 29 C 9.442469 10.249605 10.209134 9.404643 8.571396 30 C 8.121524 8.986310 9.014988 8.226925 7.325949 31 C 11.740438 12.563350 12.574958 11.821254 10.999313 32 H 4.678226 4.772786 4.967105 4.919565 4.755418 33 H 4.032468 5.125710 6.056064 5.984781 5.062857 34 H 1.079096 2.123120 3.389661 3.841936 3.391139 35 H 3.388476 2.139664 1.084475 2.167184 3.380486 36 H 3.944498 4.864135 4.852882 3.892042 2.678726 37 H 7.254689 8.451370 9.125543 8.748546 7.655344 38 H 8.976708 10.080148 10.554259 10.035406 8.985757 39 H 11.032055 12.028276 12.332454 11.727619 10.764037 40 H 9.855015 10.564323 10.383420 9.518050 8.774154 41 H 7.452847 8.249856 8.165880 7.306600 6.442627 42 H 4.060833 5.011494 5.103493 4.177001 2.931618 43 H 4.391977 5.617626 6.104348 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 C 3.793674 2.425480 0.000000 24 C 3.527810 2.222168 1.392762 0.000000 25 C 4.798735 3.597925 2.544072 1.468298 0.000000 26 C 6.015361 4.722241 3.012504 2.501694 1.397113 27 C 7.208137 5.974688 4.393172 3.767571 2.414581 28 C 7.398640 6.315927 5.202705 4.255583 2.787500 29 C 6.453195 5.531304 4.952758 3.747542 2.414460 30 C 5.091323 4.150270 3.779556 2.472148 1.397651 31 C 8.775979 7.727995 6.605744 5.683722 4.215656 32 H 6.483439 7.727957 9.833627 9.944383 11.271179 33 H 4.653910 5.333414 6.746631 7.322632 8.772050 34 H 3.866943 4.577246 6.213480 6.551029 7.915350 35 H 5.999189 7.045163 9.116328 8.855973 9.879724 36 H 1.080493 2.085920 4.455650 3.866036 4.915659 37 H 4.836453 3.484154 1.076955 2.223688 2.928873 38 H 6.197162 4.835809 2.706731 2.735115 2.157626 39 H 8.142059 6.862610 5.047644 4.641448 3.395056 40 H 6.930722 6.169794 5.894537 4.613053 3.395227 41 H 4.456364 3.755471 4.047436 2.657423 2.139827 42 H 2.695816 3.897782 6.110139 5.919030 7.109594 43 H 2.833090 3.577453 5.319514 5.504395 6.824456 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435266 13.668728 13.850003 12.820186 11.500750 33 H 9.647383 10.996040 11.533864 10.819141 9.446566 34 H 8.922586 10.197960 10.571182 9.742758 8.401249 35 H 11.125548 12.142596 12.048471 10.912662 9.775059 36 H 6.239728 7.306045 7.292041 6.200297 4.906170 37 H 2.878886 4.208803 5.252319 5.286700 4.298914 38 H 1.080695 2.125210 3.377273 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306900 9.453735 9.565306 8.549972 7.267216 43 H 7.827179 9.079384 9.443421 8.635708 7.310729 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953330 4.152036 0.000000 34 H 11.955342 4.960907 3.559151 0.000000 35 H 13.250368 5.575876 7.023535 4.254337 0.000000 36 H 8.606512 6.628869 5.417397 4.505793 5.822974 37 H 6.583050 10.696664 7.377550 6.956393 10.033196 38 H 4.568982 12.464694 9.390049 8.838555 11.407268 39 H 2.663520 14.570487 11.726170 11.011654 13.108860 40 H 2.667009 13.134262 11.431820 10.255656 11.027648 41 H 4.587231 10.723917 8.990741 7.845949 8.912968 42 H 10.886399 4.573895 3.830072 4.516602 6.137452 43 H 10.818409 5.148610 2.784523 4.423653 7.181916 36 37 38 39 40 36 H 0.000000 37 H 5.529842 0.000000 38 H 6.592696 2.210458 0.000000 39 H 8.304747 4.653399 2.449497 0.000000 40 H 6.521225 6.307545 4.943575 4.288181 0.000000 41 H 4.095065 4.776084 4.284039 4.943076 2.476325 42 H 2.679646 7.083275 8.472390 10.382508 8.888118 43 H 3.386476 6.145398 7.774488 9.896295 9.167234 41 42 43 41 H 0.000000 42 H 6.529754 0.000000 43 H 6.794894 1.780395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367615 0.0584596 0.0557286 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5424107516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5071614436 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000084 0.000049 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1215 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2945 2909. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000490 -0.000000323 -0.000000297 2 9 -0.000000745 0.000001231 0.000000545 3 9 0.000000558 -0.000000169 0.000000089 4 8 -0.000001114 -0.000000306 -0.000000119 5 1 -0.000000588 0.000000212 -0.000000060 6 7 -0.000001346 -0.000000523 -0.000000366 7 7 -0.000000492 -0.000000604 -0.000000497 8 7 -0.000000745 -0.000000606 -0.000000247 9 7 0.000000374 0.000000080 -0.000000340 10 7 0.000001844 0.000000201 0.000000517 11 6 -0.000000744 -0.000000350 -0.000000494 12 6 -0.000001039 -0.000000645 -0.000000665 13 6 -0.000000559 -0.000000711 -0.000000447 14 6 0.000000393 0.000000049 -0.000000285 15 6 -0.000000531 0.000000200 0.000000149 16 6 -0.000000719 0.000000575 0.000000099 17 6 -0.000000627 0.000000529 0.000000047 18 6 0.000000095 0.000001206 0.000000641 19 6 0.000000173 -0.000000004 0.000000140 20 6 -0.000000165 0.000000411 -0.000000104 21 6 -0.000000109 0.000000014 -0.000000386 22 6 -0.000000292 0.000000126 0.000000297 23 6 -0.000000299 0.000000002 0.000000083 24 6 0.000000219 -0.000000278 0.000000131 25 6 0.000000514 -0.000000003 0.000000180 26 6 0.000000426 -0.000000077 0.000000214 27 6 0.000000732 0.000000055 0.000000250 28 6 0.000001188 0.000000182 0.000000430 29 6 0.000001388 0.000000121 0.000000338 30 6 0.000000991 0.000000268 0.000000328 31 6 0.000001735 0.000000017 0.000000113 32 1 -0.000000834 -0.000000490 -0.000000332 33 1 -0.000001325 -0.000000494 -0.000000509 34 1 -0.000000982 0.000000556 0.000000041 35 1 -0.000000027 0.000000964 0.000000628 36 1 0.000000440 -0.000000086 -0.000000017 37 1 -0.000000474 -0.000000050 -0.000000084 38 1 0.000000049 -0.000000004 0.000000026 39 1 0.000000690 0.000000072 0.000000092 40 1 0.000001753 0.000000095 0.000000386 41 1 0.000001129 0.000000068 0.000000262 42 1 0.000000024 -0.000000747 -0.000000322 43 1 -0.000000469 -0.000000760 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001844 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000094 Search for a local minimum. Step number 77 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 2.25D-10 DEPred=-2.95D-11 R=-7.63D+00 Trust test=-7.63D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00361 0.00539 0.00678 0.01104 Eigenvalues --- 0.01199 0.01445 0.01526 0.01613 0.01816 Eigenvalues --- 0.01842 0.01877 0.01977 0.02089 0.02117 Eigenvalues --- 0.02123 0.02134 0.02182 0.02189 0.02201 Eigenvalues --- 0.02227 0.02232 0.02255 0.02259 0.02296 Eigenvalues --- 0.02306 0.02362 0.02434 0.02507 0.02524 Eigenvalues --- 0.02589 0.03532 0.04385 0.05409 0.05475 Eigenvalues --- 0.05628 0.06210 0.06372 0.07233 0.07456 Eigenvalues --- 0.08112 0.08178 0.09305 0.12771 0.13159 Eigenvalues --- 0.15371 0.15673 0.15841 0.15892 0.15986 Eigenvalues --- 0.16002 0.16003 0.16009 0.16031 0.16120 Eigenvalues --- 0.16215 0.16540 0.19543 0.21538 0.22044 Eigenvalues --- 0.22868 0.23087 0.23318 0.23440 0.23662 Eigenvalues --- 0.23919 0.24322 0.24797 0.24912 0.24934 Eigenvalues --- 0.25065 0.25618 0.25858 0.26203 0.26563 Eigenvalues --- 0.27641 0.31443 0.32851 0.34208 0.34640 Eigenvalues --- 0.34921 0.35429 0.35540 0.35810 0.35850 Eigenvalues --- 0.35881 0.35964 0.35972 0.36057 0.36234 Eigenvalues --- 0.36461 0.36539 0.37044 0.38756 0.39551 Eigenvalues --- 0.40592 0.41099 0.41735 0.42505 0.42999 Eigenvalues --- 0.43770 0.44741 0.45244 0.46134 0.46325 Eigenvalues --- 0.46706 0.47254 0.47477 0.47726 0.49307 Eigenvalues --- 0.50245 0.51576 0.52298 0.52738 0.53727 Eigenvalues --- 0.53928 0.54454 0.54596 0.55972 0.57030 Eigenvalues --- 0.60880 0.67544 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.12932293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47812 0.52188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 0.00000 3.19466 R3 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 0.00000 -0.00000 2.57005 R31 2.61350 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 -0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 -0.00000 0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91502 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97123 0.00000 0.00000 0.00000 0.00001 1.97124 A26 1.84493 -0.00000 -0.00001 -0.00000 -0.00001 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 -0.00000 0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23328 A52 1.99930 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10259 0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 -0.00000 0.00000 3.08637 D3 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 -0.00000 0.00000 3.12999 D5 -2.86442 0.00000 0.00000 0.00000 0.00001 -2.86441 D6 -0.79350 0.00000 0.00000 0.00001 0.00001 -0.79349 D7 1.27067 -0.00000 -0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 -0.00000 -0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93216 0.00000 0.00000 0.00000 0.00001 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85435 0.00000 0.00000 0.00000 0.00001 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00001 1.24702 D39 -0.07128 -0.00000 0.00000 0.00000 0.00001 -0.07127 D40 -3.11462 -0.00000 0.00000 0.00000 0.00001 -3.11461 D41 1.94954 -0.00000 0.00000 0.00000 0.00001 1.94955 D42 -1.09380 -0.00000 0.00000 0.00000 0.00001 -1.09379 D43 -2.20307 0.00000 0.00001 0.00001 0.00001 -2.20306 D44 1.03677 0.00000 0.00001 0.00000 0.00001 1.03678 D45 0.08883 -0.00000 -0.00001 -0.00001 -0.00002 0.08881 D46 -3.02922 -0.00000 -0.00001 -0.00000 -0.00001 -3.02923 D47 -1.97919 -0.00000 -0.00001 -0.00001 -0.00002 -1.97921 D48 1.18594 -0.00000 -0.00001 -0.00001 -0.00001 1.18593 D49 2.20993 -0.00000 -0.00001 -0.00001 -0.00002 2.20990 D50 -0.90813 -0.00000 -0.00001 -0.00001 -0.00002 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09030 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10906 0.00000 0.00000 0.00000 0.00001 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00001 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00001 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02145 -0.00000 -0.00000 -0.00000 -0.00001 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09395 -0.00000 0.00001 0.00001 0.00001 0.09396 D72 -3.10407 0.00000 0.00001 0.00000 0.00001 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00001 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 0.00000 3.13756 D77 -3.12375 0.00000 -0.00001 0.00000 -0.00001 -3.12376 D78 0.00590 -0.00000 -0.00000 -0.00000 -0.00000 0.00590 D79 -3.05940 -0.00000 -0.00004 0.00000 -0.00004 -3.05944 D80 0.08196 -0.00000 -0.00004 0.00000 -0.00004 0.08192 D81 0.09472 -0.00000 -0.00005 0.00000 -0.00005 0.09468 D82 -3.04710 -0.00000 -0.00005 0.00000 -0.00005 -3.04715 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13079 -0.00000 -0.00001 0.00000 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13309 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.026967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230119 5.329646 7.763646 2 9 0 -0.202200 7.355379 1.467771 3 9 0 3.056431 10.102783 4.835390 4 8 0 2.796148 5.892593 5.092503 5 1 0 1.848804 5.714518 5.058411 6 7 0 4.823078 6.250499 1.485235 7 7 0 4.793591 8.246656 2.542668 8 7 0 4.713246 7.233134 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200841 15.905143 11 6 0 4.861754 7.604469 1.395133 12 6 0 4.718887 6.055204 2.782123 13 6 0 4.478856 7.502933 4.825541 14 6 0 2.993709 7.285383 5.184841 15 6 0 2.087090 8.056263 4.170713 16 6 0 1.292215 7.347465 3.270810 17 6 0 0.558524 8.047970 2.330411 18 6 0 0.530575 9.442697 2.312197 19 6 0 1.358813 10.109777 3.179682 20 6 0 2.142558 9.441793 4.068040 21 6 0 2.642663 7.810296 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764488 5.490337 9.380833 24 6 0 1.654687 6.828317 9.751696 25 6 0 1.266118 7.316118 11.080968 26 6 0 1.071211 6.442377 12.153587 27 6 0 0.701924 6.923083 13.395576 28 6 0 0.522758 8.296408 13.582288 29 6 0 0.718206 9.178821 12.516149 30 6 0 1.087080 8.688142 11.278257 31 6 0 0.141119 8.796491 14.864435 32 1 0 4.948577 8.130783 0.459510 33 1 0 4.647496 5.110845 3.293011 34 1 0 1.282529 6.268999 3.235239 35 1 0 -0.184746 9.941804 1.667764 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583590 4.618168 9.986168 38 1 0 1.213278 5.378391 12.028478 39 1 0 0.553368 6.244534 14.222640 40 1 0 0.579241 10.239665 12.664836 41 1 0 1.240718 9.359622 10.446693 42 1 0 4.764467 8.531444 5.012101 43 1 0 5.076204 6.831548 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448790 4.556860 0.964538 0.000000 6 N 6.854914 5.145335 5.402283 4.153183 4.679869 7 N 6.506839 5.187264 3.423376 4.004130 4.627360 8 N 5.342677 5.295133 3.598164 2.868181 3.626759 9 N 2.595683 7.614724 4.747001 4.191294 4.212067 10 N 9.328705 14.554880 11.565241 11.689669 11.570506 11 C 7.256603 5.070597 4.619105 4.568129 5.105820 12 C 5.615690 5.256907 4.833483 3.010187 3.678985 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484316 17 C 6.301075 1.342583 4.091053 4.157134 3.814682 18 C 7.037324 2.367890 3.630725 5.046401 4.814430 19 C 6.679936 3.599181 2.371355 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182853 2.858516 2.947242 23 C 1.690541 8.364376 6.603396 4.428985 4.329053 24 C 2.555284 8.505835 6.071004 4.887391 4.827541 25 C 3.984970 9.724764 7.069510 6.342643 6.259060 26 C 4.674700 10.800084 8.419958 7.289484 7.174675 27 C 6.049219 11.969830 9.430322 8.624888 8.502016 28 C 6.750804 12.172617 9.283896 9.111700 9.004501 29 C 6.299866 11.235601 8.081774 8.380195 8.300452 30 C 4.993849 9.984194 6.884047 6.999969 6.936076 31 C 8.173380 13.478326 10.525550 10.534347 10.419830 32 H 8.281714 5.305501 5.159198 5.577372 6.049531 33 H 5.087058 5.647033 5.461672 2.697553 3.363590 34 H 4.720887 2.551193 4.517201 2.425315 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103108 2.210053 3.368146 3.631956 37 H 2.421530 9.123840 7.666863 5.200232 5.055206 38 H 4.384647 10.837000 8.801000 7.132855 7.007047 39 H 6.735511 12.825425 10.453319 9.408151 9.270499 40 H 7.131293 11.588960 8.213126 9.008437 8.941277 41 H 4.941493 9.312359 5.944395 6.565592 6.533768 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626721 3.891766 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440041 12 C 1.315643 2.205761 1.345776 6.810953 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254958 3.338368 2.455340 3.765427 11.339976 15 C 4.237713 3.164164 2.849306 4.616939 12.003989 16 C 4.105922 3.687596 3.426778 5.547984 12.852853 17 C 4.704428 4.245035 4.375070 6.593153 13.642998 18 C 5.412907 4.433614 4.861375 6.833117 13.613073 19 C 5.455851 3.959129 4.426221 6.114044 12.849007 20 C 4.903103 3.283761 3.448182 5.019283 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750606 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310485 10.463332 9.483639 3.708944 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000661 11.837048 11.031772 5.046300 2.586861 29 C 12.128731 10.814251 10.111910 4.202460 3.503208 30 C 10.761183 9.499666 8.764424 2.821173 4.821625 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088807 3.569098 5.754418 13.085427 35 H 6.223933 5.331306 5.868821 7.741073 14.256656 36 H 6.175007 4.658647 4.145982 2.549177 9.697107 37 H 9.242546 8.881201 7.718652 3.332258 7.688035 38 H 11.178157 10.536896 9.464307 4.064018 5.616910 39 H 13.433984 12.586092 11.606012 5.807212 3.477361 40 H 12.605834 11.144106 10.552588 4.838318 3.483999 41 H 10.139412 8.737002 8.110063 2.453996 5.639727 42 H 4.200587 2.485970 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078638 4.667740 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280882 4.386246 3.830241 2.393627 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251933 5.671774 4.726471 5.816648 24 C 8.984422 7.652579 5.718220 4.781009 5.730811 25 C 10.335722 9.076471 7.034696 6.144088 6.998101 26 C 11.465733 10.063786 8.150895 7.278055 8.207491 27 C 12.719242 11.381326 9.383333 8.532274 9.396854 28 C 12.955016 11.801443 9.641625 8.811633 9.543717 29 C 11.971825 10.977873 8.723334 7.906396 8.531136 30 C 10.634786 9.607636 7.385554 6.537024 7.205308 31 C 14.322270 13.208061 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460141 9.911732 8.189015 7.324064 8.347395 39 H 13.599873 12.176732 10.261505 9.419152 10.328402 40 H 12.340599 11.502799 9.173398 8.396889 8.898930 41 H 9.905716 9.042260 6.747605 5.921362 6.465524 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764617 2.369129 1.372409 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246236 2.979549 22 C 4.472562 5.647183 6.065108 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631947 24 C 6.511742 7.600302 7.965222 7.351659 6.274729 25 C 7.810265 8.809570 9.052884 8.381136 7.380231 26 C 8.931504 9.966723 10.302775 9.698634 8.690245 27 C 10.150834 11.123120 11.367458 10.721520 9.768432 28 C 10.383600 11.254676 11.328239 10.592521 9.718878 29 C 9.442439 10.249565 10.209088 9.404609 8.571376 30 C 8.121497 8.986275 9.014948 8.226895 7.325931 31 C 11.740394 12.563290 12.574894 11.821208 10.999288 32 H 4.678245 4.772808 4.967122 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984781 5.062854 34 H 1.079096 2.123119 3.389661 3.841937 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748517 7.655328 38 H 8.976649 10.080071 10.554183 10.035356 8.985731 39 H 11.031996 12.028196 12.332373 11.727564 10.764009 40 H 9.854992 10.564293 10.383384 9.518022 8.774136 41 H 7.452833 8.249839 8.165858 7.306581 6.442615 42 H 4.060841 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544072 1.468298 0.000000 26 C 6.015364 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091321 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605745 5.683722 4.215656 32 H 6.483438 7.727960 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322652 8.772070 34 H 3.866933 4.577224 6.213447 6.550996 7.915313 35 H 5.999173 7.045129 9.116277 8.855917 9.879658 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928874 38 H 6.197169 4.835813 2.706729 2.735116 2.157626 39 H 8.142063 6.862611 5.047644 4.641448 3.395056 40 H 6.930718 6.169792 5.894539 4.613053 3.395227 41 H 4.456358 3.755468 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110158 5.919048 7.109613 43 H 2.833097 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435278 13.668738 13.850004 12.820179 11.500744 33 H 9.647415 10.996070 11.533885 10.819151 9.446575 34 H 8.922536 10.197909 10.571142 9.742731 8.401225 35 H 11.125462 12.142504 12.048392 10.912604 9.775008 36 H 6.239733 7.306049 7.292042 6.200294 4.906167 37 H 2.878885 4.208803 5.252323 5.286705 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306935 9.453768 9.565325 8.549975 7.267217 43 H 7.827233 9.079434 9.443455 8.635724 7.310742 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955301 4.960929 3.559166 0.000000 35 H 13.250285 5.575902 7.023543 4.254336 0.000000 36 H 8.606513 6.628863 5.417395 4.505787 5.822960 37 H 6.583054 10.696673 7.377574 6.956358 10.033143 38 H 4.568981 12.464716 9.390091 8.838496 11.407173 39 H 2.663520 14.570502 11.726206 11.011595 13.108757 40 H 2.667009 13.134248 11.431823 10.255637 11.027601 41 H 4.587230 10.723903 8.990740 7.845939 8.912938 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592706 2.210452 0.000000 39 H 8.304753 4.653398 2.449496 0.000000 40 H 6.521220 6.307551 4.943575 4.288181 0.000000 41 H 4.095058 4.776089 4.284039 4.943076 2.476325 42 H 2.679642 7.083294 8.472439 10.382549 8.888109 43 H 3.386476 6.145431 7.774558 9.896356 9.167236 41 42 43 41 H 0.000000 42 H 6.529738 0.000000 43 H 6.794887 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429224472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076731480 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000047 -0.000027 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2794 1209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000562 -0.000000108 -0.000000203 2 9 -0.000000884 0.000001111 0.000000378 3 9 0.000000420 -0.000000190 -0.000000020 4 8 -0.000000788 -0.000000110 -0.000000211 5 1 -0.000000878 0.000000229 -0.000000056 6 7 -0.000001248 -0.000000530 -0.000000469 7 7 -0.000000474 -0.000000528 -0.000000394 8 7 -0.000000619 -0.000000601 -0.000000422 9 7 0.000000315 -0.000000003 0.000000056 10 7 0.000001884 0.000000187 0.000000496 11 6 -0.000000842 -0.000000457 -0.000000400 12 6 -0.000001137 -0.000000585 -0.000000493 13 6 -0.000000353 -0.000000609 -0.000000370 14 6 -0.000000404 -0.000000177 -0.000000197 15 6 -0.000000318 0.000000289 -0.000000046 16 6 -0.000000639 0.000000547 0.000000103 17 6 -0.000000551 0.000000894 0.000000294 18 6 -0.000000072 0.000000837 0.000000434 19 6 0.000000205 0.000000159 0.000000267 20 6 0.000000139 0.000000287 0.000000108 21 6 0.000000032 -0.000000128 -0.000000071 22 6 -0.000000036 -0.000000054 -0.000000068 23 6 -0.000000299 -0.000000008 -0.000000014 24 6 0.000000182 -0.000000057 0.000000095 25 6 0.000000560 0.000000014 0.000000106 26 6 0.000000444 0.000000043 0.000000104 27 6 0.000000785 0.000000088 0.000000194 28 6 0.000001247 0.000000109 0.000000298 29 6 0.000001349 0.000000098 0.000000356 30 6 0.000001005 0.000000061 0.000000256 31 6 0.000001623 0.000000113 0.000000302 32 1 -0.000000818 -0.000000478 -0.000000392 33 1 -0.000001331 -0.000000551 -0.000000535 34 1 -0.000000975 0.000000487 0.000000060 35 1 -0.000000027 0.000001042 0.000000527 36 1 0.000000358 -0.000000097 0.000000013 37 1 -0.000000465 -0.000000042 -0.000000078 38 1 0.000000091 -0.000000040 0.000000007 39 1 0.000000701 0.000000053 0.000000162 40 1 0.000001722 0.000000133 0.000000406 41 1 0.000001105 0.000000086 0.000000237 42 1 0.000000007 -0.000000675 -0.000000335 43 1 -0.000000455 -0.000000838 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000030 Search for a local minimum. Step number 78 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= -2.09D-10 DEPred=-4.03D-11 R= 5.19D+00 Trust test= 5.19D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00356 0.00549 0.00670 0.01094 Eigenvalues --- 0.01193 0.01440 0.01527 0.01612 0.01831 Eigenvalues --- 0.01842 0.01877 0.01967 0.02084 0.02121 Eigenvalues --- 0.02123 0.02152 0.02182 0.02190 0.02204 Eigenvalues --- 0.02227 0.02232 0.02254 0.02260 0.02303 Eigenvalues --- 0.02306 0.02357 0.02430 0.02507 0.02523 Eigenvalues --- 0.02594 0.03513 0.04396 0.05400 0.05481 Eigenvalues --- 0.05629 0.06204 0.06358 0.07223 0.07461 Eigenvalues --- 0.08109 0.08169 0.09297 0.12780 0.13171 Eigenvalues --- 0.15395 0.15679 0.15826 0.15882 0.15980 Eigenvalues --- 0.16001 0.16003 0.16009 0.16030 0.16117 Eigenvalues --- 0.16217 0.16570 0.19592 0.21456 0.22044 Eigenvalues --- 0.22822 0.23074 0.23319 0.23435 0.23663 Eigenvalues --- 0.23913 0.24332 0.24780 0.24905 0.24936 Eigenvalues --- 0.25065 0.25607 0.25858 0.26198 0.26482 Eigenvalues --- 0.27644 0.31393 0.32859 0.34145 0.34680 Eigenvalues --- 0.34932 0.35416 0.35534 0.35798 0.35847 Eigenvalues --- 0.35881 0.35961 0.35975 0.36050 0.36224 Eigenvalues --- 0.36460 0.36538 0.37094 0.38671 0.39708 Eigenvalues --- 0.40461 0.41077 0.41741 0.42477 0.42999 Eigenvalues --- 0.43795 0.44706 0.45249 0.46126 0.46297 Eigenvalues --- 0.46704 0.47253 0.47439 0.47728 0.49315 Eigenvalues --- 0.50200 0.51615 0.52310 0.52806 0.53683 Eigenvalues --- 0.53887 0.54498 0.54589 0.56014 0.57017 Eigenvalues --- 0.60927 0.67698 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.26793373D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98188 0.01812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 -0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 -0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 -0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 -0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 -0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 -0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 -0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 -0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 -0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 -0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 -0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A21 1.83264 0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 -0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 -0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 -0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 -0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 -0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 -0.00000 0.00000 0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 -0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 -0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 -0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 -0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 -0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D2 3.08637 -0.00000 -0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 0.00000 -0.00000 0.00000 0.00000 3.12999 D5 -2.86441 -0.00000 -0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 -0.00000 -0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 -0.00000 -0.00000 -0.00000 -0.36630 D22 -2.45897 -0.00000 -0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 -0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 -0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 -0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 -0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 -0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 -0.00000 -0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 -0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 -0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 -0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 -0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 -0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 -0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05944 0.00000 0.00000 -0.00000 -0.00000 -3.05944 D80 0.08192 0.00000 0.00000 -0.00000 -0.00000 0.08192 D81 0.09468 0.00000 0.00000 -0.00000 -0.00000 0.09468 D82 -3.04715 -0.00000 0.00000 -0.00000 -0.00000 -3.04715 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 -0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 -0.00000 0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.452859D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230117 5.329647 7.763646 2 9 0 -0.202191 7.355380 1.467758 3 9 0 3.056424 10.102785 4.835390 4 8 0 2.796141 5.892594 5.092502 5 1 0 1.848797 5.714519 5.058411 6 7 0 4.823081 6.250497 1.485240 7 7 0 4.793592 8.246656 2.542672 8 7 0 4.713244 7.233134 3.432944 9 7 0 1.924702 7.702227 8.771194 10 7 0 -0.168749 9.200839 15.905148 11 6 0 4.861758 7.604467 1.395137 12 6 0 4.718887 6.055203 2.782128 13 6 0 4.478851 7.502934 4.825544 14 6 0 2.993702 7.285384 5.184841 15 6 0 2.087087 8.056265 4.170710 16 6 0 1.292217 7.347466 3.270802 17 6 0 0.558529 8.047971 2.330401 18 6 0 0.530580 9.442697 2.312185 19 6 0 1.358814 10.109777 3.179675 20 6 0 2.142555 9.441794 4.068036 21 6 0 2.642654 7.810297 6.510543 22 6 0 2.259795 7.094263 7.630107 23 6 0 1.764488 5.490337 9.380835 24 6 0 1.654685 6.828316 9.751697 25 6 0 1.266118 7.316117 11.080969 26 6 0 1.071214 6.442377 12.153590 27 6 0 0.701929 6.923082 13.395579 28 6 0 0.522762 8.296407 13.582291 29 6 0 0.718207 9.178820 12.516152 30 6 0 1.087079 8.688141 11.278259 31 6 0 0.141126 8.796490 14.864439 32 1 0 4.948583 8.130780 0.459513 33 1 0 4.647495 5.110844 3.293017 34 1 0 1.282531 6.269000 3.235233 35 1 0 -0.184737 9.941805 1.667749 36 1 0 2.662067 8.883322 6.635869 37 1 0 1.583594 4.618168 9.986170 38 1 0 1.213282 5.378391 12.028480 39 1 0 0.553377 6.244533 14.222643 40 1 0 0.579241 10.239663 12.664838 41 1 0 1.240714 9.359621 10.446694 42 1 0 4.764460 8.531445 5.012104 43 1 0 5.076197 6.831549 5.439865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046838 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758955 4.448793 4.556860 0.964538 0.000000 6 N 6.854912 5.145330 5.402287 4.153182 4.679870 7 N 6.506836 5.187259 3.423380 4.004129 4.627361 8 N 5.342674 5.295130 3.598167 2.868181 3.626760 9 N 2.595683 7.614733 4.747001 4.191294 4.212067 10 N 9.328705 14.554899 11.565240 11.689669 11.570507 11 C 7.256601 5.070591 4.619109 4.568128 5.105821 12 C 5.615686 5.256904 4.833486 3.010186 3.678987 13 C 4.290970 5.762695 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456406 2.515664 16 C 5.013671 2.341855 3.626588 2.774353 2.484319 17 C 6.301083 1.342583 4.091053 4.157134 3.814685 18 C 7.037331 2.367890 3.630725 5.046401 4.814432 19 C 6.679941 3.599181 2.371354 4.848655 4.805000 20 C 5.529463 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807734 2.869293 2.389975 2.670427 22 C 1.769911 6.641092 4.182853 2.858516 2.947242 23 C 1.690541 8.364389 6.603396 4.428985 4.329055 24 C 2.555284 8.505847 6.071004 4.887391 4.827542 25 C 3.984971 9.724778 7.069510 6.342643 6.259061 26 C 4.674701 10.800099 8.419958 7.289485 7.174676 27 C 6.049219 11.969846 9.430322 8.624889 8.502017 28 C 6.750804 12.172634 9.283896 9.111700 9.004502 29 C 6.299867 11.235616 8.081774 8.380195 8.300453 30 C 4.993849 9.984208 6.884046 6.999969 6.936076 31 C 8.173380 13.478343 10.525549 10.534347 10.419831 32 H 8.281713 5.305494 5.159202 5.577371 6.049533 33 H 5.087054 5.647031 5.461675 2.697553 3.363592 34 H 4.720893 2.551193 4.517201 2.425314 1.987985 35 H 8.016451 2.594204 4.534864 6.083640 5.788073 36 H 3.753275 6.103110 2.210052 3.368146 3.631954 37 H 2.421530 9.123854 7.666863 5.200232 5.055209 38 H 4.384647 10.837015 8.801000 7.132856 7.007048 39 H 6.735511 12.825442 10.453319 9.408152 9.270501 40 H 7.131293 11.588975 8.213125 9.008437 8.941277 41 H 4.941493 9.312371 5.944394 6.565592 6.533768 42 H 4.923961 6.213947 2.327601 3.293065 4.054418 43 H 3.969363 6.626719 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040937 0.000000 10 N 15.542092 14.286044 13.537414 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205762 1.345776 6.810952 14.352618 13 C 3.583954 2.421506 1.437730 4.704417 12.134277 14 C 4.254958 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616943 12.003995 16 C 4.105920 3.687593 3.426776 5.547991 12.852863 17 C 4.704424 4.245031 4.375068 6.593162 13.643013 18 C 5.412905 4.433611 4.861373 6.833125 13.613089 19 C 5.455850 3.959128 4.426220 6.114050 12.849019 20 C 4.903104 3.283761 3.448183 5.019287 12.063059 21 C 5.695692 4.534417 3.753941 2.374379 9.904353 22 C 6.711316 5.799149 4.863627 1.335660 8.877601 23 C 8.501367 7.970774 6.863666 2.299955 7.750606 24 C 8.871692 7.989648 7.031735 1.340901 6.842422 25 C 10.289099 9.285015 8.389389 2.432669 5.374358 26 C 11.310482 10.463330 9.483635 3.708944 4.818798 27 C 12.621110 11.673866 10.744341 4.846357 3.499171 28 C 13.000659 11.837046 11.031769 5.046300 2.586861 29 C 12.128730 10.814250 10.111908 4.202460 3.503208 30 C 10.761182 9.499665 8.764422 2.821173 4.821624 31 C 14.401588 13.182326 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643741 14.106386 34 H 3.949469 4.088803 3.569094 5.754424 13.085436 35 H 6.223929 5.331302 5.868819 7.741083 14.256676 36 H 6.175008 4.658649 4.145983 2.549177 9.697106 37 H 9.242542 8.881198 7.718648 3.332259 7.688035 38 H 11.178154 10.536893 9.464303 4.064019 5.616910 39 H 13.433981 12.586090 11.606009 5.807212 3.477360 40 H 12.605834 11.144106 10.552586 4.838317 3.483999 41 H 10.139411 8.737002 8.110062 2.453995 5.639726 42 H 4.200586 2.485970 2.044989 4.783575 11.976772 43 H 4.005090 3.236683 2.078638 4.667735 11.943414 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540771 1.563544 0.000000 16 C 4.040519 3.694701 3.549088 2.561728 1.394291 17 C 4.425968 4.635057 4.678859 3.828764 2.392340 18 C 4.793659 5.407206 5.066408 4.355814 2.792673 19 C 4.661735 5.280881 4.386245 3.830241 2.393626 20 C 4.232520 4.445227 3.129101 2.573287 1.390436 21 C 5.579800 4.614344 2.511038 1.468419 2.417431 22 C 6.775350 5.534408 3.599554 2.560170 3.594816 23 C 8.822358 7.251929 5.671770 4.726471 5.816653 24 C 8.984421 7.652576 5.718217 4.781010 5.730816 25 C 10.335721 9.076468 7.034692 6.144088 6.998107 26 C 11.465731 10.063782 8.150891 7.278055 8.207497 27 C 12.719240 11.381322 9.383328 8.532274 9.396859 28 C 12.955014 11.801440 9.641621 8.811633 9.543723 29 C 11.971825 10.977871 8.723330 7.906396 8.531141 30 C 10.634785 9.607634 7.385551 6.537024 7.205313 31 C 14.322269 13.208058 11.012200 10.203688 10.894519 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240317 3.472687 3.777319 2.786057 2.171806 35 H 5.568175 6.355552 6.137492 5.434057 3.870563 36 H 5.825752 5.203853 2.912637 2.183774 2.663013 37 H 9.667999 7.987074 6.583042 5.670557 6.774481 38 H 11.460139 9.911728 8.189011 7.324064 8.347400 39 H 13.599871 12.176728 10.261500 9.419152 10.328408 40 H 12.340599 11.502797 9.173395 8.396889 8.898935 41 H 9.905716 9.042258 6.747603 5.921362 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540312 4.676927 4.975117 4.246237 2.979550 22 C 4.472567 5.647189 6.065115 5.450820 4.267669 23 C 6.403473 7.596344 8.192038 7.743267 6.631951 24 C 6.511750 7.600312 7.965233 7.351666 6.274734 25 C 7.810273 8.809582 9.052896 8.381145 7.380236 26 C 8.931514 9.966735 10.302788 9.698644 8.690250 27 C 10.150844 11.123133 11.367472 10.721530 9.768437 28 C 10.383610 11.254689 11.328253 10.592531 9.718883 29 C 9.442448 10.249577 10.209102 9.404619 8.571382 30 C 8.121506 8.986287 9.014961 8.226904 7.325936 31 C 11.740404 12.563305 12.574909 11.821218 10.999293 32 H 4.678241 4.772803 4.967118 4.919568 4.755416 33 H 4.032476 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852873 3.892035 2.678721 37 H 7.254663 8.451338 9.125512 8.748524 7.655333 38 H 8.976659 10.080084 10.554196 10.035365 8.985736 39 H 11.032006 12.028210 12.332387 11.727574 10.764014 40 H 9.855001 10.564305 10.383398 9.518032 8.774141 41 H 7.452841 8.249849 8.165870 7.306590 6.442620 42 H 4.060839 5.011500 5.103497 4.177003 2.931618 43 H 4.391982 5.617630 6.104351 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544072 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483438 7.727959 9.833635 9.944388 11.271182 33 H 4.653913 5.333424 6.746649 7.322648 8.772066 34 H 3.866935 4.577229 6.213455 6.551003 7.915321 35 H 5.999176 7.045136 9.116290 8.855930 9.879673 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197169 4.835813 2.706730 2.735116 2.157626 39 H 8.142063 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169792 5.894540 4.613053 3.395227 41 H 4.456358 3.755468 4.047438 2.657423 2.139827 42 H 2.695818 3.897792 6.110154 5.919045 7.109610 43 H 2.833095 3.577471 5.319540 5.504421 6.824483 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435277 13.668737 13.850004 12.820179 11.500744 33 H 9.647410 10.996065 11.533880 10.819148 9.446571 34 H 8.922545 10.197919 10.571151 9.742739 8.401233 35 H 11.125478 12.142522 12.048411 10.912621 9.775024 36 H 6.239733 7.306049 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286705 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306931 9.453763 9.565321 8.549971 7.267214 43 H 7.827225 9.079426 9.443447 8.635717 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953345 4.152037 0.000000 34 H 11.955311 4.960925 3.559164 0.000000 35 H 13.250304 5.575896 7.023542 4.254336 0.000000 36 H 8.606512 6.628864 5.417396 4.505788 5.822962 37 H 6.583054 10.696672 7.377569 6.956367 10.033157 38 H 4.568981 12.464714 9.390086 8.838505 11.407188 39 H 2.663520 14.570501 11.726201 11.011605 13.108775 40 H 2.667009 13.134249 11.431820 10.255645 11.027618 41 H 4.587230 10.723904 8.990737 7.845945 8.912953 42 H 10.886413 4.573894 3.830072 4.516609 6.137457 43 H 10.818434 5.148610 2.784523 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592706 2.210452 0.000000 39 H 8.304753 4.653398 2.449496 0.000000 40 H 6.521219 6.307551 4.943575 4.288181 0.000000 41 H 4.095057 4.776089 4.284039 4.943076 2.476325 42 H 2.679644 7.083289 8.472435 10.382544 8.888105 43 H 3.386477 6.145423 7.774550 9.896347 9.167230 41 42 43 41 H 0.000000 42 H 6.529735 0.000000 43 H 6.794882 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427495978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075002973 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000003 0.000002 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3172 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2859 532. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000567 -0.000000061 -0.000000203 2 9 -0.000000934 0.000001068 0.000000336 3 9 0.000000484 -0.000000168 0.000000008 4 8 -0.000000834 -0.000000057 -0.000000197 5 1 -0.000000875 0.000000200 -0.000000071 6 7 -0.000001260 -0.000000509 -0.000000519 7 7 -0.000000464 -0.000000590 -0.000000357 8 7 -0.000000656 -0.000000574 -0.000000420 9 7 0.000000347 0.000000019 -0.000000047 10 7 0.000001880 0.000000181 0.000000465 11 6 -0.000000848 -0.000000498 -0.000000393 12 6 -0.000001103 -0.000000514 -0.000000479 13 6 -0.000000357 -0.000000586 -0.000000332 14 6 -0.000000306 -0.000000145 -0.000000160 15 6 -0.000000296 0.000000217 0.000000054 16 6 -0.000000621 0.000000481 0.000000144 17 6 -0.000000523 0.000000779 0.000000278 18 6 -0.000000080 0.000000899 0.000000405 19 6 0.000000231 0.000000366 0.000000293 20 6 0.000000098 0.000000219 0.000000079 21 6 0.000000001 -0.000000101 -0.000000086 22 6 -0.000000043 -0.000000081 -0.000000031 23 6 -0.000000275 -0.000000076 -0.000000079 24 6 0.000000192 -0.000000012 0.000000077 25 6 0.000000550 0.000000055 0.000000128 26 6 0.000000430 -0.000000007 0.000000147 27 6 0.000000761 0.000000145 0.000000214 28 6 0.000001237 0.000000116 0.000000326 29 6 0.000001358 0.000000063 0.000000392 30 6 0.000001017 0.000000114 0.000000252 31 6 0.000001642 0.000000092 0.000000270 32 1 -0.000000826 -0.000000483 -0.000000395 33 1 -0.000001337 -0.000000558 -0.000000535 34 1 -0.000000985 0.000000512 0.000000055 35 1 -0.000000087 0.000001056 0.000000517 36 1 0.000000368 -0.000000167 0.000000005 37 1 -0.000000479 -0.000000053 -0.000000068 38 1 0.000000085 -0.000000043 -0.000000005 39 1 0.000000694 0.000000049 0.000000142 40 1 0.000001729 0.000000127 0.000000395 41 1 0.000001110 0.000000070 0.000000244 42 1 0.000000004 -0.000000724 -0.000000343 43 1 -0.000000464 -0.000000820 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 79 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00390 0.00552 0.00681 0.01103 Eigenvalues --- 0.01194 0.01441 0.01521 0.01615 0.01808 Eigenvalues --- 0.01842 0.01877 0.01971 0.02087 0.02120 Eigenvalues --- 0.02123 0.02143 0.02182 0.02189 0.02202 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02301 Eigenvalues --- 0.02307 0.02361 0.02431 0.02507 0.02522 Eigenvalues --- 0.02591 0.03514 0.04391 0.05401 0.05480 Eigenvalues --- 0.05628 0.06211 0.06372 0.07231 0.07481 Eigenvalues --- 0.08109 0.08164 0.09300 0.12779 0.13172 Eigenvalues --- 0.15376 0.15692 0.15828 0.15879 0.15984 Eigenvalues --- 0.16001 0.16003 0.16009 0.16030 0.16116 Eigenvalues --- 0.16225 0.16541 0.19596 0.21505 0.22043 Eigenvalues --- 0.22829 0.23072 0.23319 0.23408 0.23659 Eigenvalues --- 0.23910 0.24340 0.24773 0.24905 0.24936 Eigenvalues --- 0.25066 0.25612 0.25856 0.26195 0.26441 Eigenvalues --- 0.27648 0.31393 0.32841 0.34179 0.34678 Eigenvalues --- 0.34927 0.35418 0.35533 0.35801 0.35847 Eigenvalues --- 0.35881 0.35962 0.35979 0.36051 0.36229 Eigenvalues --- 0.36460 0.36532 0.37030 0.38649 0.39603 Eigenvalues --- 0.40461 0.41080 0.41734 0.42487 0.42999 Eigenvalues --- 0.43790 0.44711 0.45221 0.46115 0.46254 Eigenvalues --- 0.46700 0.47255 0.47411 0.47723 0.49269 Eigenvalues --- 0.50231 0.51570 0.52313 0.52763 0.53675 Eigenvalues --- 0.53868 0.54484 0.54598 0.55990 0.57022 Eigenvalues --- 0.60910 0.67674 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.24711187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42257890D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00001 -0.00001 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24703 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08882 -0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02924 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00001 -0.00001 1.18592 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00001 -0.00001 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00001 0.00001 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12376 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05944 -0.00000 0.00000 -0.00005 -0.00005 -3.05949 D80 0.08192 -0.00000 0.00000 -0.00005 -0.00005 0.08187 D81 0.09468 -0.00000 0.00000 -0.00005 -0.00005 0.09463 D82 -3.04715 -0.00000 0.00000 -0.00005 -0.00005 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.117925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329646 7.763649 2 9 0 -0.202211 7.355355 1.467790 3 9 0 3.056423 10.102783 4.835384 4 8 0 2.796167 5.892592 5.092506 5 1 0 1.848824 5.714510 5.058418 6 7 0 4.823078 6.250512 1.485229 7 7 0 4.793582 8.246669 2.542662 8 7 0 4.713249 7.233146 3.432934 9 7 0 1.924716 7.702226 8.771194 10 7 0 -0.168772 9.200847 15.905135 11 6 0 4.861744 7.604482 1.395126 12 6 0 4.718896 6.055216 2.782118 13 6 0 4.478863 7.502943 4.825536 14 6 0 2.993719 7.285384 5.184842 15 6 0 2.087090 8.056257 4.170717 16 6 0 1.292215 7.347453 3.270819 17 6 0 0.558513 8.047951 2.330424 18 6 0 0.530555 9.442678 2.312208 19 6 0 1.358794 10.109764 3.179688 20 6 0 2.142549 9.441787 4.068041 21 6 0 2.642672 7.810296 6.510544 22 6 0 2.259814 7.094262 7.630109 23 6 0 1.764501 5.490336 9.380835 24 6 0 1.654694 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080966 26 6 0 1.071155 6.442373 12.153573 27 6 0 0.701864 6.923081 13.395559 28 6 0 0.522752 8.296411 13.582283 29 6 0 0.718257 9.178828 12.516158 30 6 0 1.087134 8.688147 11.278268 31 6 0 0.141109 8.796496 14.864429 32 1 0 4.948558 8.130797 0.459502 33 1 0 4.647514 5.110857 3.293006 34 1 0 1.282534 6.268986 3.235251 35 1 0 -0.184774 9.941780 1.667781 36 1 0 2.662082 8.883321 6.635870 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213175 5.378382 12.028453 39 1 0 0.553262 6.244528 14.222612 40 1 0 0.579334 10.239675 12.664854 41 1 0 1.240815 9.359630 10.446714 42 1 0 4.764468 8.531456 5.012095 43 1 0 5.076218 6.831562 5.439852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046820 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758949 4.448789 4.556861 0.964538 0.000000 6 N 6.854918 5.145339 5.402278 4.153183 4.679869 7 N 6.506841 5.187267 3.423369 4.004129 4.627360 8 N 5.342681 5.295137 3.598160 2.868182 3.626759 9 N 2.595683 7.614713 4.747003 4.191295 4.212064 10 N 9.328706 14.554858 11.565239 11.689669 11.570502 11 C 7.256605 5.070600 4.619098 4.568128 5.105819 12 C 5.615694 5.256911 4.833479 3.010187 3.678986 13 C 4.290978 5.762699 2.963545 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512652 3.610814 2.360013 2.456406 2.515663 16 C 5.013658 2.341855 3.626588 2.774353 2.484315 17 C 6.301067 1.342583 4.091052 4.157134 3.814681 18 C 7.037317 2.367890 3.630725 5.046401 4.814429 19 C 6.679930 3.599181 2.371354 4.848654 4.804998 20 C 5.529457 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807728 2.869294 2.389976 2.670428 22 C 1.769911 6.641078 4.182855 2.858516 2.947240 23 C 1.690541 8.364362 6.603398 4.428986 4.329048 24 C 2.555285 8.505820 6.071006 4.887392 4.827537 25 C 3.984971 9.724747 7.069511 6.342644 6.259056 26 C 4.674702 10.800044 8.419963 7.289485 7.174662 27 C 6.049220 11.969791 9.430326 8.624889 8.502005 28 C 6.750805 12.172597 9.283896 9.111701 9.004497 29 C 6.299868 11.235602 8.081770 8.380196 8.300456 30 C 4.993850 9.984199 6.884043 6.999970 6.936081 31 C 8.173381 13.478304 10.525549 10.534347 10.419826 32 H 8.281716 5.305504 5.159190 5.577371 6.049530 33 H 5.087064 5.647037 5.461669 2.697554 3.363591 34 H 4.720880 2.551193 4.517201 2.425315 1.987980 35 H 8.016433 2.594204 4.534864 6.083640 5.788069 36 H 3.753275 6.103106 2.210055 3.368147 3.631956 37 H 2.421529 9.123824 7.666864 5.200232 5.055201 38 H 4.384649 10.836944 8.801010 7.132857 7.007027 39 H 6.735512 12.825372 10.453325 9.408152 9.270483 40 H 7.131294 11.588976 8.213118 9.008437 8.941286 41 H 4.941494 9.312385 5.944386 6.565593 6.533782 42 H 4.923968 6.213953 2.327598 3.293065 4.054418 43 H 3.969377 6.626722 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040941 0.000000 10 N 15.542096 14.286046 13.537421 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810956 14.352626 13 C 3.583954 2.421506 1.437730 4.704423 12.134286 14 C 4.254957 3.338367 2.455340 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616935 12.003981 16 C 4.105924 3.687598 3.426780 5.547977 12.852840 17 C 4.704430 4.245037 4.375073 6.593144 13.642979 18 C 5.412908 4.433615 4.861377 6.833107 13.613052 19 C 5.455848 3.959127 4.426220 6.114037 12.848992 20 C 4.903100 3.283757 3.448180 5.019280 12.063045 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863631 1.335660 8.877600 23 C 8.501374 7.970779 6.863674 2.299955 7.750608 24 C 8.871697 7.989651 7.031742 1.340902 6.842422 25 C 10.289104 9.285018 8.389397 2.432669 5.374358 26 C 11.310496 10.463343 9.483655 3.708946 4.818798 27 C 12.621122 11.673878 10.744359 4.846358 3.499171 28 C 13.000663 11.837048 11.031776 5.046300 2.586861 29 C 12.128726 10.814242 10.111904 4.202458 3.503208 30 C 10.761178 9.499656 8.764416 2.821170 4.821624 31 C 14.401592 13.182327 12.410785 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855027 16.306429 33 H 2.144224 3.227642 2.127913 6.643747 14.106397 34 H 3.949477 4.088810 3.569101 5.754411 13.085414 35 H 6.223936 5.331308 5.868824 7.741061 14.256629 36 H 6.175006 4.658644 4.145981 2.549177 9.697105 37 H 9.242550 8.881204 7.718657 3.332259 7.688039 38 H 11.178175 10.536917 9.464334 4.064023 5.616910 39 H 13.433998 12.586108 11.606033 5.807213 3.477360 40 H 12.605825 11.144089 10.552573 4.838314 3.483999 41 H 10.139400 8.736983 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783580 11.976780 43 H 4.005089 3.236684 2.078637 4.667747 11.943433 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203534 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694705 3.549092 2.561728 1.394291 17 C 4.425974 4.635062 4.678863 3.828764 2.392340 18 C 4.793663 5.407209 5.066411 4.355814 2.792672 19 C 4.661733 5.280881 4.386247 3.830241 2.393626 20 C 4.232515 4.445224 3.129101 2.573287 1.390436 21 C 5.579798 4.614344 2.511038 1.468418 2.417428 22 C 6.775351 5.534412 3.599559 2.560170 3.594810 23 C 8.822363 7.251938 5.671781 4.726471 5.816644 24 C 8.984424 7.652584 5.718226 4.781010 5.730806 25 C 10.335723 9.076476 7.034702 6.144088 6.998095 26 C 11.465742 10.063800 8.150914 7.278058 8.207480 27 C 12.719249 11.381339 9.383350 8.532276 9.396842 28 C 12.955016 11.801447 9.641630 8.811633 9.543710 29 C 11.971817 10.977869 8.723326 7.906393 8.531134 30 C 10.634778 9.607632 7.385545 6.537021 7.205308 31 C 14.322270 13.208065 11.012209 10.203687 10.894506 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240324 3.472694 3.777324 2.786058 2.171806 35 H 5.568182 6.355557 6.137496 5.434057 3.870562 36 H 5.825748 5.203851 2.912635 2.183774 2.663011 37 H 9.668004 7.987084 6.583052 5.670557 6.774471 38 H 11.460158 9.911756 8.189047 7.324070 8.347380 39 H 13.599886 12.176751 10.261529 9.419156 10.328387 40 H 12.340585 11.502789 9.173382 8.396884 8.898932 41 H 9.905701 9.042247 6.747583 5.921356 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846416 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540308 4.676922 4.975111 4.246233 2.979548 22 C 4.472557 5.647177 6.065102 5.450811 4.267663 23 C 6.403455 7.596321 8.192016 7.743251 6.631943 24 C 6.511733 7.600290 7.965209 7.351650 6.274725 25 C 7.810254 8.809556 9.052869 8.381125 7.380225 26 C 8.931481 9.966691 10.302744 9.698613 8.690235 27 C 10.150811 11.123088 11.367426 10.721498 9.768421 28 C 10.383588 11.254659 11.328220 10.592507 9.718870 29 C 9.442439 10.249565 10.209086 9.404606 8.571373 30 C 8.121500 8.986278 9.014950 8.226894 7.325929 31 C 11.740381 12.563272 12.574874 11.821192 10.999279 32 H 4.678245 4.772809 4.967122 4.919566 4.755411 33 H 4.032479 5.125721 6.056071 5.984780 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944489 4.864124 4.852868 3.892032 2.678720 37 H 7.254644 8.451314 9.125488 8.748508 7.655324 38 H 8.976617 10.080027 10.554141 10.035329 8.985719 39 H 11.031965 12.028154 12.332331 11.727536 10.763996 40 H 9.855001 10.564304 10.383393 9.518025 8.774136 41 H 7.452849 8.249860 8.165877 7.306592 6.442619 42 H 4.060843 5.011505 5.103502 4.177006 2.931620 43 H 4.391984 5.617632 6.104353 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271182 33 H 4.653914 5.333429 6.746661 7.322658 8.772076 34 H 3.866931 4.577219 6.213437 6.550986 7.915302 35 H 5.999169 7.045121 9.116262 8.855901 9.879638 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657423 2.139827 42 H 2.695818 3.897796 6.110164 5.919054 7.109619 43 H 2.833098 3.577481 5.319559 5.504438 6.824501 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820170 11.500736 33 H 9.647431 10.996085 11.533891 10.819149 9.446572 34 H 8.922512 10.197886 10.571131 9.742732 8.401229 35 H 11.125423 12.142464 12.048369 10.912600 9.775009 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453787 9.565329 8.549963 7.267204 43 H 7.827263 9.079462 9.443465 8.635716 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953356 4.152037 0.000000 34 H 11.955289 4.960932 3.559170 0.000000 35 H 13.250259 5.575904 7.023545 4.254335 0.000000 36 H 8.606511 6.628860 5.417395 4.505786 5.822957 37 H 6.583058 10.696675 7.377581 6.956348 10.033128 38 H 4.568980 12.464730 9.390117 8.838461 11.407120 39 H 2.663520 14.570512 11.726227 11.011564 13.108705 40 H 2.667009 13.134234 11.431815 10.255646 11.027611 41 H 4.587230 10.723888 8.990728 7.845955 8.912960 42 H 10.886421 4.573895 3.830071 4.516614 6.137462 43 H 10.818452 5.148610 2.784521 4.423662 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679641 7.083299 8.472475 10.382577 8.888086 43 H 3.386477 6.145441 7.774606 9.896394 9.167216 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794859 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5431912200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5079419186 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000050 -0.000029 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000084 -0.000000161 2 9 -0.000000899 0.000001101 0.000000365 3 9 0.000000527 -0.000000087 0.000000073 4 8 -0.000000833 -0.000000091 -0.000000195 5 1 -0.000000833 0.000000222 -0.000000064 6 7 -0.000001306 -0.000000487 -0.000000467 7 7 -0.000000462 -0.000000568 -0.000000360 8 7 -0.000000665 -0.000000566 -0.000000387 9 7 0.000000311 -0.000000050 0.000000105 10 7 0.000001889 0.000000175 0.000000462 11 6 -0.000000802 -0.000000527 -0.000000439 12 6 -0.000001069 -0.000000559 -0.000000522 13 6 -0.000000343 -0.000000626 -0.000000392 14 6 -0.000000342 -0.000000142 -0.000000148 15 6 -0.000000285 0.000000188 0.000000034 16 6 -0.000000651 0.000000480 0.000000135 17 6 -0.000000576 0.000000786 0.000000249 18 6 -0.000000142 0.000000812 0.000000348 19 6 0.000000234 0.000000479 0.000000278 20 6 0.000000077 0.000000164 0.000000068 21 6 0.000000004 -0.000000150 -0.000000005 22 6 -0.000000062 -0.000000065 -0.000000094 23 6 -0.000000290 -0.000000044 -0.000000014 24 6 0.000000171 -0.000000001 -0.000000054 25 6 0.000000562 0.000000002 0.000000137 26 6 0.000000434 0.000000002 0.000000097 27 6 0.000000795 0.000000024 0.000000177 28 6 0.000001230 0.000000120 0.000000342 29 6 0.000001359 0.000000108 0.000000289 30 6 0.000001028 0.000000085 0.000000219 31 6 0.000001604 0.000000150 0.000000400 32 1 -0.000000818 -0.000000473 -0.000000385 33 1 -0.000001335 -0.000000557 -0.000000538 34 1 -0.000000973 0.000000533 0.000000038 35 1 -0.000000045 0.000001054 0.000000505 36 1 0.000000385 -0.000000142 -0.000000001 37 1 -0.000000446 0.000000018 -0.000000098 38 1 0.000000102 -0.000000002 0.000000008 39 1 0.000000702 0.000000056 0.000000165 40 1 0.000001722 0.000000146 0.000000412 41 1 0.000001102 0.000000059 0.000000249 42 1 -0.000000001 -0.000000722 -0.000000345 43 1 -0.000000474 -0.000000820 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000018 Search for a local minimum. Step number 80 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -4.27D-11 DEPred=-7.12D-12 R= 6.01D+00 Trust test= 6.01D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00379 0.00548 0.00673 0.01107 Eigenvalues --- 0.01193 0.01448 0.01523 0.01612 0.01829 Eigenvalues --- 0.01842 0.01876 0.01967 0.02085 0.02120 Eigenvalues --- 0.02123 0.02146 0.02182 0.02190 0.02201 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02298 Eigenvalues --- 0.02306 0.02359 0.02430 0.02508 0.02522 Eigenvalues --- 0.02592 0.03514 0.04394 0.05398 0.05481 Eigenvalues --- 0.05630 0.06193 0.06366 0.07234 0.07485 Eigenvalues --- 0.08110 0.08166 0.09302 0.12778 0.13172 Eigenvalues --- 0.15379 0.15702 0.15826 0.15882 0.15984 Eigenvalues --- 0.16002 0.16003 0.16009 0.16030 0.16115 Eigenvalues --- 0.16228 0.16557 0.19594 0.21541 0.22042 Eigenvalues --- 0.22835 0.23072 0.23316 0.23410 0.23659 Eigenvalues --- 0.23917 0.24340 0.24786 0.24902 0.24935 Eigenvalues --- 0.25066 0.25610 0.25857 0.26202 0.26479 Eigenvalues --- 0.27647 0.31404 0.32860 0.34186 0.34682 Eigenvalues --- 0.34928 0.35418 0.35535 0.35797 0.35846 Eigenvalues --- 0.35881 0.35961 0.35980 0.36051 0.36230 Eigenvalues --- 0.36460 0.36538 0.37068 0.38670 0.39621 Eigenvalues --- 0.40429 0.41094 0.41736 0.42492 0.42999 Eigenvalues --- 0.43789 0.44711 0.45229 0.46123 0.46282 Eigenvalues --- 0.46703 0.47255 0.47438 0.47728 0.49264 Eigenvalues --- 0.50230 0.51590 0.52315 0.52788 0.53623 Eigenvalues --- 0.53903 0.54489 0.54580 0.55988 0.57024 Eigenvalues --- 0.60918 0.67684 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.82266816D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.57009382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02924 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00001 0.00001 -3.05948 D80 0.08187 0.00000 0.00000 0.00001 0.00001 0.08189 D81 0.09463 0.00000 0.00000 0.00001 0.00001 0.09464 D82 -3.04719 -0.00000 0.00000 0.00001 0.00001 -3.04718 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.210308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230129 5.329646 7.763648 2 9 0 -0.202200 7.355362 1.467773 3 9 0 3.056419 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848813 5.714513 5.058414 6 7 0 4.823082 6.250508 1.485235 7 7 0 4.793586 8.246665 2.542667 8 7 0 4.713247 7.233143 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200844 15.905142 11 6 0 4.861752 7.604478 1.395132 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478856 7.502941 4.825540 14 6 0 2.993710 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170713 16 6 0 1.292216 7.347457 3.270810 17 6 0 0.558521 8.047957 2.330412 18 6 0 0.530565 9.442683 2.312196 19 6 0 1.358800 10.109768 3.179680 20 6 0 2.142549 9.441789 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764496 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071173 6.442374 12.153579 27 6 0 0.701886 6.923081 13.395567 28 6 0 0.522758 8.296410 13.582288 29 6 0 0.718243 9.178825 12.516158 30 6 0 1.087117 8.688145 11.278266 31 6 0 0.141120 8.796494 14.864435 32 1 0 4.948571 8.130792 0.459508 33 1 0 4.647509 5.110853 3.293012 34 1 0 1.282535 6.268991 3.235241 35 1 0 -0.184759 9.941787 1.667763 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583605 4.618166 9.986171 38 1 0 1.213208 5.378384 12.028462 39 1 0 0.553301 6.244529 14.222623 40 1 0 0.579308 10.239671 12.664851 41 1 0 1.240784 9.359627 10.446709 42 1 0 4.764462 8.531453 5.012100 43 1 0 5.076208 6.831559 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212065 10 N 9.328706 14.554881 11.565239 11.689670 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157134 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069510 6.342644 6.259059 26 C 4.674701 10.800068 8.419961 7.289486 7.174668 27 C 6.049220 11.969816 9.430324 8.624889 8.502011 28 C 6.750805 12.172617 9.283895 9.111701 9.004500 29 C 6.299867 11.235615 8.081770 8.380196 8.300457 30 C 4.993849 9.984209 6.884043 6.999970 6.936081 31 C 8.173381 13.478326 10.525548 10.534348 10.419830 32 H 8.281715 5.305500 5.159197 5.577371 6.049532 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368147 3.631956 37 H 2.421530 9.123840 7.666864 5.200233 5.055205 38 H 4.384648 10.836973 8.801007 7.132857 7.007035 39 H 6.735512 12.825402 10.453322 9.408152 9.270490 40 H 7.131294 11.588984 8.213119 9.008437 8.941285 41 H 4.941494 9.312388 5.944388 6.565593 6.533779 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105922 3.687596 3.426778 5.547984 12.852853 17 C 4.704427 4.245035 4.375070 6.593153 13.642998 18 C 5.412907 4.433614 4.861375 6.833117 13.613072 19 C 5.455849 3.959128 4.426220 6.114044 12.849006 20 C 4.903103 3.283760 3.448182 5.019283 12.063052 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310491 10.463338 9.483647 3.708946 4.818798 27 C 12.621118 11.673873 10.744352 4.846358 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761179 9.499658 8.764417 2.821171 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754417 13.085427 35 H 6.223933 5.331305 5.868821 7.741072 14.256655 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688038 38 H 11.178168 10.536909 9.464323 4.064022 5.616910 39 H 13.433992 12.586101 11.606024 5.807213 3.477360 40 H 12.605827 11.144094 10.552576 4.838315 3.483999 41 H 10.139403 8.736988 8.110049 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144089 6.998101 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719246 11.381332 9.383341 8.532276 9.396850 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971820 10.977868 8.723325 7.906394 8.531139 30 C 10.634780 9.607631 7.385545 6.537022 7.205313 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583047 5.670557 6.774476 38 H 11.460152 9.911746 8.189034 7.324068 8.347388 39 H 13.599880 12.176742 10.261518 9.419155 10.328396 40 H 12.340589 11.502790 9.173383 8.396886 8.898936 41 H 9.905706 9.042249 6.747587 5.921358 6.465533 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931495 9.966711 10.302764 9.698627 8.690242 27 C 10.150826 11.123109 11.367447 10.721513 9.768428 28 C 10.383600 11.254675 11.328238 10.592520 9.718877 29 C 9.442447 10.249576 10.209099 9.404615 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740394 12.563290 12.574893 11.821206 10.999286 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748517 7.655329 38 H 8.976634 10.080050 10.554163 10.035344 8.985727 39 H 11.031983 12.028178 12.332356 11.727552 10.764004 40 H 9.855006 10.564312 10.383402 9.518033 8.774140 41 H 7.452851 8.249863 8.165881 7.306596 6.442621 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045128 9.116276 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435283 13.668742 13.850003 12.820174 11.500739 33 H 9.647423 10.996077 11.533886 10.819147 9.446570 34 H 8.922527 10.197901 10.571143 9.742740 8.401235 35 H 11.125447 12.142491 12.048391 10.912616 9.775022 36 H 6.239736 7.306051 7.292041 6.200290 4.906162 37 H 2.878885 4.208805 5.252326 5.286709 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565324 8.549963 7.267204 43 H 7.827247 9.079447 9.443455 8.635712 7.310729 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960929 3.559167 0.000000 35 H 13.250284 5.575900 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822961 37 H 6.583057 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464725 9.390105 8.838479 11.407148 39 H 2.663520 14.570508 11.726217 11.011582 13.108736 40 H 2.667009 13.134239 11.431815 10.255651 11.027623 41 H 4.587230 10.723894 8.990730 7.845957 8.912966 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210447 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307556 4.943575 4.288181 0.000000 41 H 4.095049 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472461 10.382564 8.888089 43 H 3.386476 6.145432 7.774585 9.896375 9.167216 41 42 43 41 H 0.000000 42 H 6.529713 0.000000 43 H 6.794862 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428786039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076293050 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000017 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2636 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3427 1152. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000069 -0.000000169 2 9 -0.000000908 0.000001082 0.000000345 3 9 0.000000460 -0.000000177 0.000000013 4 8 -0.000000829 -0.000000084 -0.000000203 5 1 -0.000000891 0.000000207 -0.000000073 6 7 -0.000001237 -0.000000496 -0.000000490 7 7 -0.000000468 -0.000000539 -0.000000361 8 7 -0.000000657 -0.000000591 -0.000000423 9 7 0.000000295 -0.000000031 0.000000041 10 7 0.000001889 0.000000178 0.000000459 11 6 -0.000000850 -0.000000522 -0.000000397 12 6 -0.000001130 -0.000000554 -0.000000489 13 6 -0.000000356 -0.000000577 -0.000000352 14 6 -0.000000346 -0.000000183 -0.000000133 15 6 -0.000000268 0.000000217 0.000000045 16 6 -0.000000632 0.000000498 0.000000115 17 6 -0.000000555 0.000000754 0.000000278 18 6 -0.000000111 0.000000836 0.000000372 19 6 0.000000237 0.000000459 0.000000306 20 6 0.000000163 0.000000207 0.000000112 21 6 0.000000017 -0.000000124 -0.000000096 22 6 -0.000000025 -0.000000094 -0.000000018 23 6 -0.000000279 -0.000000018 -0.000000082 24 6 0.000000228 -0.000000014 0.000000052 25 6 0.000000547 0.000000031 0.000000120 26 6 0.000000446 0.000000026 0.000000085 27 6 0.000000788 0.000000048 0.000000172 28 6 0.000001257 0.000000099 0.000000279 29 6 0.000001372 0.000000111 0.000000309 30 6 0.000001016 0.000000054 0.000000235 31 6 0.000001594 0.000000147 0.000000401 32 1 -0.000000822 -0.000000477 -0.000000393 33 1 -0.000001340 -0.000000559 -0.000000535 34 1 -0.000000983 0.000000498 0.000000059 35 1 -0.000000077 0.000001072 0.000000502 36 1 0.000000360 -0.000000130 0.000000003 37 1 -0.000000475 -0.000000014 -0.000000099 38 1 0.000000081 -0.000000021 0.000000009 39 1 0.000000694 0.000000049 0.000000167 40 1 0.000001720 0.000000146 0.000000411 41 1 0.000001101 0.000000073 0.000000257 42 1 0.000000013 -0.000000688 -0.000000342 43 1 -0.000000462 -0.000000830 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000011 Search for a local minimum. Step number 81 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= 1.41D-11 DEPred=-1.21D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00083 0.00388 0.00549 0.00677 0.01108 Eigenvalues --- 0.01194 0.01448 0.01525 0.01613 0.01823 Eigenvalues --- 0.01842 0.01877 0.01970 0.02086 0.02120 Eigenvalues --- 0.02123 0.02146 0.02182 0.02189 0.02201 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02298 Eigenvalues --- 0.02306 0.02359 0.02431 0.02508 0.02521 Eigenvalues --- 0.02593 0.03511 0.04391 0.05401 0.05480 Eigenvalues --- 0.05629 0.06213 0.06371 0.07236 0.07486 Eigenvalues --- 0.08110 0.08166 0.09303 0.12779 0.13171 Eigenvalues --- 0.15370 0.15704 0.15828 0.15884 0.15984 Eigenvalues --- 0.16001 0.16002 0.16009 0.16029 0.16114 Eigenvalues --- 0.16230 0.16541 0.19588 0.21534 0.22042 Eigenvalues --- 0.22854 0.23080 0.23319 0.23411 0.23659 Eigenvalues --- 0.23915 0.24344 0.24788 0.24903 0.24936 Eigenvalues --- 0.25067 0.25618 0.25857 0.26206 0.26494 Eigenvalues --- 0.27649 0.31415 0.32869 0.34193 0.34683 Eigenvalues --- 0.34928 0.35418 0.35534 0.35797 0.35845 Eigenvalues --- 0.35881 0.35961 0.35981 0.36052 0.36227 Eigenvalues --- 0.36461 0.36535 0.37094 0.38654 0.39599 Eigenvalues --- 0.40443 0.41097 0.41740 0.42493 0.42999 Eigenvalues --- 0.43798 0.44724 0.45229 0.46129 0.46302 Eigenvalues --- 0.46706 0.47255 0.47454 0.47736 0.49267 Eigenvalues --- 0.50249 0.51590 0.52313 0.52777 0.53630 Eigenvalues --- 0.53914 0.54491 0.54585 0.55973 0.57023 Eigenvalues --- 0.60917 0.67686 1.28719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.57940718D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.27946023D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00002 -0.00002 -3.05950 D80 0.08189 -0.00000 0.00000 -0.00002 -0.00002 0.08187 D81 0.09464 -0.00000 0.00000 -0.00002 -0.00002 0.09462 D82 -3.04718 -0.00000 0.00000 -0.00002 -0.00002 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.353249D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329646 7.763649 2 9 0 -0.202203 7.355353 1.467778 3 9 0 3.056415 10.102785 4.835385 4 8 0 2.796162 5.892593 5.092505 5 1 0 1.848819 5.714511 5.058416 6 7 0 4.823082 6.250511 1.485233 7 7 0 4.793583 8.246669 2.542665 8 7 0 4.713247 7.233147 3.432938 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168763 9.200845 15.905140 11 6 0 4.861748 7.604481 1.395130 12 6 0 4.718897 6.055216 2.782122 13 6 0 4.478858 7.502945 4.825539 14 6 0 2.993713 7.285385 5.184842 15 6 0 2.087086 8.056257 4.170714 16 6 0 1.292216 7.347452 3.270813 17 6 0 0.558518 8.047950 2.330415 18 6 0 0.530558 9.442677 2.312199 19 6 0 1.358793 10.109764 3.179682 20 6 0 2.142545 9.441787 4.068038 21 6 0 2.642665 7.810297 6.510544 22 6 0 2.259808 7.094262 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071154 6.442373 12.153574 27 6 0 0.701866 6.923080 13.395561 28 6 0 0.522756 8.296410 13.582286 29 6 0 0.718262 9.178827 12.516162 30 6 0 1.087137 8.688147 11.278270 31 6 0 0.141116 8.796495 14.864433 32 1 0 4.948564 8.130795 0.459506 33 1 0 4.647514 5.110857 3.293011 34 1 0 1.282537 6.268986 3.235245 35 1 0 -0.184768 9.941778 1.667768 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213173 5.378381 12.028453 39 1 0 0.553264 6.244527 14.222613 40 1 0 0.579341 10.239675 12.664858 41 1 0 1.240818 9.359629 10.446716 42 1 0 4.764462 8.531458 5.012098 43 1 0 5.076212 6.831565 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402282 4.153182 4.679869 7 N 6.506839 5.187263 3.423373 4.004129 4.627360 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328706 14.554875 11.565238 11.689669 11.570504 11 C 7.256604 5.070596 4.619102 4.568128 5.105820 12 C 5.615692 5.256907 4.833482 3.010187 3.678986 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157133 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807730 2.869293 2.389976 2.670428 22 C 1.769911 6.641083 4.182854 2.858516 2.947241 23 C 1.690541 8.364371 6.603397 4.428986 4.329050 24 C 2.555285 8.505830 6.071005 4.887392 4.827539 25 C 3.984971 9.724759 7.069510 6.342644 6.259058 26 C 4.674702 10.800056 8.419962 7.289485 7.174664 27 C 6.049220 11.969804 9.430325 8.624889 8.502007 28 C 6.750805 12.172612 9.283894 9.111701 9.004499 29 C 6.299868 11.235617 8.081769 8.380195 8.300459 30 C 4.993850 9.984213 6.884041 6.999970 6.936083 31 C 8.173381 13.478320 10.525547 10.534347 10.419829 32 H 8.281714 5.305499 5.159195 5.577371 6.049531 33 H 5.087061 5.647034 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123835 7.666863 5.200232 5.055204 38 H 4.384649 10.836954 8.801009 7.132856 7.007028 39 H 6.735512 12.825385 10.453324 9.408152 9.270485 40 H 7.131294 11.588992 8.213116 9.008437 8.941288 41 H 4.941494 9.312399 5.944385 6.565593 6.533784 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254957 3.338367 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849306 4.616938 12.003986 16 C 4.105922 3.687596 3.426778 5.547982 12.852849 17 C 4.704427 4.245034 4.375070 6.593151 13.642992 18 C 5.412906 4.433613 4.861375 6.833114 13.613066 19 C 5.455848 3.959127 4.426220 6.114042 12.849001 20 C 4.903101 3.283759 3.448181 5.019282 12.063049 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310494 10.463342 9.483652 3.708946 4.818798 27 C 12.621120 11.673876 10.744356 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128725 10.814240 10.111901 4.202458 3.503208 30 C 10.761177 9.499655 8.764413 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949474 4.088806 3.569098 5.754416 13.085423 35 H 6.223933 5.331305 5.868821 7.741069 14.256647 36 H 6.175006 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718654 3.332259 7.688039 38 H 11.178173 10.536916 9.464331 4.064023 5.616910 39 H 13.433996 12.586106 11.606030 5.807214 3.477361 40 H 12.605823 11.144088 10.552570 4.838314 3.483999 41 H 10.139399 8.736982 8.110042 2.453990 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667743 11.943425 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579798 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984423 7.652582 5.718223 4.781010 5.730809 25 C 10.335722 9.076474 7.034698 6.144088 6.998099 26 C 11.465741 10.063797 8.150911 7.278058 8.207483 27 C 12.719248 11.381336 9.383346 8.532276 9.396846 28 C 12.955015 11.801444 9.641626 8.811633 9.543715 29 C 11.971817 10.977866 8.723322 7.906393 8.531139 30 C 10.634777 9.607629 7.385541 6.537021 7.205313 31 C 14.322269 13.208062 11.012205 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777322 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670556 6.774474 38 H 11.460157 9.911753 8.189044 7.324070 8.347383 39 H 13.599884 12.176747 10.261526 9.419156 10.328391 40 H 12.340585 11.502786 9.173377 8.396884 8.898937 41 H 9.905701 9.042244 6.747579 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472560 5.647181 6.065107 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743257 6.631946 24 C 6.511739 7.600298 7.965218 7.351656 6.274728 25 C 7.810261 8.809566 9.052879 8.381132 7.380228 26 C 8.931488 9.966700 10.302754 9.698620 8.690239 27 C 10.150819 11.123099 11.367437 10.721506 9.768424 28 C 10.383596 11.254671 11.328233 10.592516 9.718874 29 C 9.442448 10.249577 10.209099 9.404615 8.571378 30 C 8.121508 8.986289 9.014962 8.226903 7.325934 31 C 11.740390 12.563285 12.574887 11.821202 10.999284 32 H 4.678243 4.772806 4.967120 4.919566 4.755413 33 H 4.032478 5.125719 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976622 10.080035 10.554149 10.035335 8.985722 39 H 11.031973 12.028164 12.332342 11.727543 10.763999 40 H 9.855010 10.564317 10.383407 9.518035 8.774140 41 H 7.452858 8.249872 8.165889 7.306601 6.442623 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746657 7.322655 8.772073 34 H 3.866933 4.577223 6.213443 6.550992 7.915309 35 H 5.999172 7.045127 9.116272 8.855912 9.879651 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109616 43 H 2.833097 3.577477 5.319552 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850002 12.820171 11.500736 33 H 9.647427 10.996081 11.533887 10.819146 9.446568 34 H 8.922518 10.197894 10.571139 9.742741 8.401237 35 H 11.125435 12.142479 12.048385 10.912617 9.775024 36 H 6.239737 7.306052 7.292041 6.200288 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306954 9.453783 9.565325 8.549959 7.267200 43 H 7.827257 9.079455 9.443458 8.635709 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955298 4.960929 3.559167 0.000000 35 H 13.250277 5.575900 7.023544 4.254336 0.000000 36 H 8.606510 6.628861 5.417395 4.505787 5.822960 37 H 6.583058 10.696674 7.377577 6.956355 10.033139 38 H 4.568981 12.464729 9.390113 8.838467 11.407131 39 H 2.663520 14.570511 11.726223 11.011572 13.108719 40 H 2.667009 13.134234 11.431812 10.255655 11.027629 41 H 4.587230 10.723889 8.990725 7.845963 8.912976 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472473 10.382574 8.888081 43 H 3.386476 6.145434 7.774601 9.896388 9.167208 41 42 43 41 H 0.000000 42 H 6.529702 0.000000 43 H 6.794851 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430412528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077919512 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000077 -0.000000145 2 9 -0.000000910 0.000001088 0.000000350 3 9 0.000000482 -0.000000136 0.000000021 4 8 -0.000000806 -0.000000079 -0.000000196 5 1 -0.000000859 0.000000224 -0.000000067 6 7 -0.000001272 -0.000000501 -0.000000487 7 7 -0.000000457 -0.000000563 -0.000000367 8 7 -0.000000651 -0.000000590 -0.000000395 9 7 0.000000340 -0.000000060 0.000000058 10 7 0.000001890 0.000000176 0.000000463 11 6 -0.000000830 -0.000000507 -0.000000430 12 6 -0.000001097 -0.000000553 -0.000000501 13 6 -0.000000348 -0.000000610 -0.000000362 14 6 -0.000000351 -0.000000172 -0.000000131 15 6 -0.000000289 0.000000229 0.000000026 16 6 -0.000000635 0.000000501 0.000000124 17 6 -0.000000566 0.000000788 0.000000265 18 6 -0.000000128 0.000000790 0.000000360 19 6 0.000000235 0.000000510 0.000000282 20 6 0.000000128 0.000000156 0.000000118 21 6 0.000000000 -0.000000133 -0.000000033 22 6 -0.000000058 -0.000000054 -0.000000076 23 6 -0.000000280 -0.000000022 -0.000000047 24 6 0.000000168 -0.000000022 0.000000009 25 6 0.000000560 0.000000014 0.000000123 26 6 0.000000445 0.000000020 0.000000099 27 6 0.000000791 0.000000058 0.000000185 28 6 0.000001242 0.000000106 0.000000306 29 6 0.000001354 0.000000104 0.000000320 30 6 0.000001015 0.000000071 0.000000237 31 6 0.000001608 0.000000138 0.000000370 32 1 -0.000000818 -0.000000475 -0.000000394 33 1 -0.000001338 -0.000000554 -0.000000536 34 1 -0.000000981 0.000000511 0.000000046 35 1 -0.000000060 0.000001067 0.000000504 36 1 0.000000374 -0.000000153 0.000000001 37 1 -0.000000460 -0.000000001 -0.000000097 38 1 0.000000095 -0.000000014 0.000000010 39 1 0.000000702 0.000000056 0.000000163 40 1 0.000001718 0.000000137 0.000000408 41 1 0.000001098 0.000000069 0.000000251 42 1 0.000000001 -0.000000715 -0.000000340 43 1 -0.000000464 -0.000000823 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 Search for a local minimum. Step number 82 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 Trust test= 0.00D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00087 0.00377 0.00549 0.00675 0.01107 Eigenvalues --- 0.01193 0.01448 0.01526 0.01612 0.01832 Eigenvalues --- 0.01842 0.01876 0.01968 0.02085 0.02121 Eigenvalues --- 0.02122 0.02148 0.02182 0.02190 0.02201 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02300 Eigenvalues --- 0.02306 0.02358 0.02430 0.02507 0.02521 Eigenvalues --- 0.02592 0.03509 0.04393 0.05399 0.05480 Eigenvalues --- 0.05628 0.06201 0.06367 0.07231 0.07483 Eigenvalues --- 0.08109 0.08167 0.09302 0.12777 0.13170 Eigenvalues --- 0.15370 0.15701 0.15825 0.15885 0.15984 Eigenvalues --- 0.16002 0.16002 0.16009 0.16029 0.16114 Eigenvalues --- 0.16227 0.16557 0.19600 0.21535 0.22041 Eigenvalues --- 0.22847 0.23078 0.23317 0.23412 0.23658 Eigenvalues --- 0.23918 0.24340 0.24792 0.24902 0.24935 Eigenvalues --- 0.25067 0.25617 0.25858 0.26210 0.26526 Eigenvalues --- 0.27648 0.31421 0.32880 0.34183 0.34678 Eigenvalues --- 0.34928 0.35419 0.35534 0.35796 0.35846 Eigenvalues --- 0.35881 0.35961 0.35981 0.36052 0.36225 Eigenvalues --- 0.36461 0.36536 0.37100 0.38648 0.39576 Eigenvalues --- 0.40454 0.41106 0.41743 0.42499 0.42999 Eigenvalues --- 0.43797 0.44740 0.45235 0.46132 0.46315 Eigenvalues --- 0.46705 0.47255 0.47462 0.47739 0.49272 Eigenvalues --- 0.50257 0.51594 0.52315 0.52782 0.53630 Eigenvalues --- 0.53915 0.54492 0.54582 0.55963 0.57025 Eigenvalues --- 0.60915 0.67681 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.85446857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.74280334D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00003 0.00003 -3.05947 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08189 D81 0.09462 0.00000 0.00000 0.00003 0.00003 0.09465 D82 -3.04720 0.00000 0.00000 0.00003 0.00003 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.601121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230126 5.329646 7.763647 2 9 0 -0.202200 7.355367 1.467772 3 9 0 3.056422 10.102784 4.835387 4 8 0 2.796154 5.892593 5.092504 5 1 0 1.848810 5.714515 5.058414 6 7 0 4.823081 6.250505 1.485235 7 7 0 4.793587 8.246663 2.542667 8 7 0 4.713247 7.233141 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200843 15.905142 11 6 0 4.861752 7.604475 1.395132 12 6 0 4.718892 6.055210 2.782123 13 6 0 4.478856 7.502939 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087087 8.056261 4.170713 16 6 0 1.292216 7.347459 3.270810 17 6 0 0.558522 8.047960 2.330412 18 6 0 0.530568 9.442687 2.312195 19 6 0 1.358804 10.109770 3.179680 20 6 0 2.142551 9.441790 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764494 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071184 6.442375 12.153581 27 6 0 0.701897 6.923081 13.395569 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718233 9.178824 12.516156 30 6 0 1.087107 8.688144 11.278264 31 6 0 0.141120 8.796493 14.864435 32 1 0 4.948572 8.130789 0.459509 33 1 0 4.647505 5.110851 3.293012 34 1 0 1.282533 6.268993 3.235241 35 1 0 -0.184755 9.941792 1.667763 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583601 4.618167 9.986170 38 1 0 1.213227 5.378386 12.028466 39 1 0 0.553319 6.244530 14.222628 40 1 0 0.579290 10.239669 12.664847 41 1 0 1.240766 9.359625 10.446704 42 1 0 4.764463 8.531451 5.012100 43 1 0 5.076207 6.831556 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212065 10 N 9.328706 14.554881 11.565239 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157134 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724764 7.069511 6.342644 6.259059 26 C 4.674701 10.800073 8.419960 7.289485 7.174670 27 C 6.049220 11.969820 9.430324 8.624889 8.502011 28 C 6.750805 12.172617 9.283895 9.111701 9.004500 29 C 6.299867 11.235612 8.081772 8.380195 8.300455 30 C 4.993849 9.984205 6.884044 6.999969 6.936079 31 C 8.173381 13.478326 10.525549 10.534347 10.419829 32 H 8.281715 5.305500 5.159197 5.577371 6.049532 33 H 5.087060 5.647034 5.461673 2.697553 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123840 7.666864 5.200233 5.055205 38 H 4.384648 10.836980 8.801005 7.132856 7.007038 39 H 6.735512 12.825408 10.453322 9.408152 9.270492 40 H 7.131293 11.588978 8.213121 9.008437 8.941282 41 H 4.941494 9.312380 5.944390 6.565593 6.533776 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849307 4.616939 12.003988 16 C 4.105922 3.687596 3.426778 5.547984 12.852853 17 C 4.704427 4.245034 4.375070 6.593153 13.642998 18 C 5.412907 4.433613 4.861375 6.833117 13.613073 19 C 5.455849 3.959128 4.426220 6.114044 12.849007 20 C 4.903103 3.283760 3.448182 5.019284 12.063053 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310489 10.463337 9.483645 3.708945 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128728 10.814246 10.111905 4.202459 3.503208 30 C 10.761180 9.499661 8.764419 2.821171 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088806 3.569098 5.754417 13.085427 35 H 6.223932 5.331305 5.868821 7.741073 14.256656 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688037 38 H 11.178165 10.536905 9.464319 4.064021 5.616910 39 H 13.433990 12.586099 11.606021 5.807213 3.477360 40 H 12.605829 11.144097 10.552579 4.838316 3.483999 41 H 10.139406 8.736992 8.110053 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465737 10.063791 8.150902 7.278056 8.207489 27 C 12.719245 11.381331 9.383339 8.532275 9.396851 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971821 10.977870 8.723327 7.906395 8.531138 30 C 10.634782 9.607633 7.385547 6.537023 7.205312 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774476 38 H 11.460149 9.911742 8.189029 7.324067 8.347390 39 H 13.599879 12.176739 10.261514 9.419154 10.328398 40 H 12.340592 11.502792 9.173387 8.396887 8.898935 41 H 9.905709 9.042252 6.747592 5.921359 6.465531 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450816 4.267666 23 C 6.403464 7.596333 8.192027 7.743260 6.631947 24 C 6.511742 7.600302 7.965222 7.351659 6.274730 25 C 7.810264 8.809570 9.052884 8.381136 7.380231 26 C 8.931498 9.966714 10.302767 9.698629 8.690243 27 C 10.150828 11.123112 11.367451 10.721515 9.768429 28 C 10.383600 11.254676 11.328239 10.592520 9.718877 29 C 9.442445 10.249573 10.209096 9.404614 8.571378 30 C 8.121504 8.986284 9.014957 8.226901 7.325933 31 C 11.740394 12.563290 12.574894 11.821207 10.999287 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125501 8.748517 7.655329 38 H 8.976638 10.080056 10.554169 10.035347 8.985728 39 H 11.031987 12.028183 12.332361 11.727556 10.764006 40 H 9.855002 10.564307 10.383398 9.518030 8.774139 41 H 7.452846 8.249856 8.165875 7.306592 6.442620 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197173 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668741 13.850004 12.820175 11.500740 33 H 9.647421 10.996075 11.533886 10.819148 9.446571 34 H 8.922529 10.197903 10.571142 9.742737 8.401232 35 H 11.125452 12.142495 12.048392 10.912613 9.775019 36 H 6.239735 7.306051 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298922 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306943 9.453775 9.565324 8.549966 7.267208 43 H 7.827244 9.079443 9.443455 8.635715 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960929 3.559167 0.000000 35 H 13.250285 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822961 37 H 6.583056 10.696674 7.377575 6.956358 10.033143 38 H 4.568981 12.464723 9.390101 8.838484 11.407155 39 H 2.663520 14.570507 11.726214 11.011586 13.108742 40 H 2.667009 13.134241 11.431817 10.255647 11.027618 41 H 4.587230 10.723896 8.990733 7.845951 8.912959 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095051 4.776092 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472455 10.382561 8.888095 43 H 3.386476 6.145432 7.774578 9.896370 9.167222 41 42 43 41 H 0.000000 42 H 6.529720 0.000000 43 H 6.794869 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428926654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076433660 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000025 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1674 172. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2708 1643. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000071 -0.000000144 2 9 -0.000000908 0.000001081 0.000000345 3 9 0.000000467 -0.000000167 0.000000018 4 8 -0.000000816 -0.000000084 -0.000000202 5 1 -0.000000888 0.000000206 -0.000000073 6 7 -0.000001240 -0.000000496 -0.000000494 7 7 -0.000000469 -0.000000552 -0.000000363 8 7 -0.000000645 -0.000000586 -0.000000432 9 7 0.000000304 -0.000000015 0.000000038 10 7 0.000001891 0.000000176 0.000000456 11 6 -0.000000850 -0.000000511 -0.000000403 12 6 -0.000001130 -0.000000549 -0.000000479 13 6 -0.000000356 -0.000000590 -0.000000359 14 6 -0.000000354 -0.000000154 -0.000000166 15 6 -0.000000268 0.000000179 0.000000048 16 6 -0.000000629 0.000000501 0.000000122 17 6 -0.000000553 0.000000798 0.000000282 18 6 -0.000000112 0.000000828 0.000000378 19 6 0.000000205 0.000000445 0.000000270 20 6 0.000000164 0.000000209 0.000000120 21 6 0.000000016 -0.000000114 -0.000000090 22 6 -0.000000045 -0.000000106 -0.000000021 23 6 -0.000000283 -0.000000028 -0.000000086 24 6 0.000000217 -0.000000032 0.000000055 25 6 0.000000550 0.000000029 0.000000117 26 6 0.000000444 0.000000016 0.000000086 27 6 0.000000782 0.000000041 0.000000179 28 6 0.000001253 0.000000098 0.000000288 29 6 0.000001372 0.000000121 0.000000315 30 6 0.000001023 0.000000059 0.000000228 31 6 0.000001592 0.000000150 0.000000410 32 1 -0.000000820 -0.000000478 -0.000000392 33 1 -0.000001337 -0.000000561 -0.000000534 34 1 -0.000000983 0.000000502 0.000000055 35 1 -0.000000062 0.000001063 0.000000513 36 1 0.000000362 -0.000000125 0.000000008 37 1 -0.000000466 -0.000000009 -0.000000101 38 1 0.000000080 -0.000000019 0.000000009 39 1 0.000000694 0.000000049 0.000000166 40 1 0.000001721 0.000000148 0.000000410 41 1 0.000001105 0.000000075 0.000000254 42 1 0.000000011 -0.000000694 -0.000000340 43 1 -0.000000462 -0.000000832 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 Search for a local minimum. Step number 83 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -2.32D-11 DEPred=-1.60D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00082 0.00389 0.00550 0.00678 0.01110 Eigenvalues --- 0.01193 0.01450 0.01526 0.01613 0.01827 Eigenvalues --- 0.01842 0.01877 0.01969 0.02086 0.02121 Eigenvalues --- 0.02122 0.02145 0.02182 0.02189 0.02200 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02297 Eigenvalues --- 0.02306 0.02358 0.02431 0.02507 0.02521 Eigenvalues --- 0.02592 0.03509 0.04391 0.05401 0.05480 Eigenvalues --- 0.05629 0.06214 0.06370 0.07236 0.07488 Eigenvalues --- 0.08110 0.08168 0.09303 0.12778 0.13169 Eigenvalues --- 0.15364 0.15705 0.15828 0.15885 0.15984 Eigenvalues --- 0.16002 0.16003 0.16009 0.16029 0.16114 Eigenvalues --- 0.16229 0.16548 0.19603 0.21542 0.22040 Eigenvalues --- 0.22856 0.23083 0.23318 0.23410 0.23659 Eigenvalues --- 0.23916 0.24344 0.24790 0.24902 0.24935 Eigenvalues --- 0.25068 0.25620 0.25858 0.26212 0.26525 Eigenvalues --- 0.27651 0.31431 0.32892 0.34179 0.34678 Eigenvalues --- 0.34927 0.35420 0.35534 0.35796 0.35845 Eigenvalues --- 0.35881 0.35961 0.35982 0.36052 0.36223 Eigenvalues --- 0.36461 0.36534 0.37101 0.38658 0.39566 Eigenvalues --- 0.40465 0.41105 0.41747 0.42499 0.42999 Eigenvalues --- 0.43795 0.44739 0.45236 0.46134 0.46323 Eigenvalues --- 0.46706 0.47256 0.47467 0.47740 0.49266 Eigenvalues --- 0.50273 0.51602 0.52316 0.52779 0.53634 Eigenvalues --- 0.53914 0.54487 0.54581 0.55954 0.57027 Eigenvalues --- 0.60916 0.67675 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.76729549D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22574173D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00003 -0.00003 -3.05950 D80 0.08189 -0.00000 0.00000 -0.00003 -0.00003 0.08186 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04717 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.288898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329646 7.763650 2 9 0 -0.202201 7.355350 1.467775 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796162 5.892594 5.092505 5 1 0 1.848819 5.714511 5.058416 6 7 0 4.823085 6.250513 1.485235 7 7 0 4.793582 8.246671 2.542666 8 7 0 4.713247 7.233149 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861749 7.604483 1.395131 12 6 0 4.718898 6.055218 2.782123 13 6 0 4.478857 7.502947 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170713 16 6 0 1.292216 7.347451 3.270811 17 6 0 0.558518 8.047948 2.330413 18 6 0 0.530557 9.442674 2.312196 19 6 0 1.358790 10.109762 3.179680 20 6 0 2.142542 9.441787 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764503 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071147 6.442372 12.153572 27 6 0 0.701859 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718270 9.178828 12.516164 30 6 0 1.087144 8.688147 11.278273 31 6 0 0.141119 8.796495 14.864433 32 1 0 4.948565 8.130796 0.459507 33 1 0 4.647516 5.110859 3.293013 34 1 0 1.282539 6.268985 3.235243 35 1 0 -0.184769 9.941775 1.667764 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583617 4.618166 9.986173 38 1 0 1.213159 5.378380 12.028450 39 1 0 0.553252 6.244525 14.222611 40 1 0 0.579355 10.239676 12.664862 41 1 0 1.240831 9.359630 10.446720 42 1 0 4.764459 8.531461 5.012098 43 1 0 5.076211 6.831568 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679870 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747001 4.191295 4.212065 10 N 9.328707 14.554879 11.565237 11.689669 11.570505 11 C 7.256603 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800056 8.419962 7.289485 7.174664 27 C 6.049221 11.969805 9.430325 8.624889 8.502007 28 C 6.750806 12.172616 9.283894 9.111701 9.004500 29 C 6.299868 11.235624 8.081767 8.380196 8.300460 30 C 4.993850 9.984219 6.884040 6.999970 6.936085 31 C 8.173382 13.478325 10.525547 10.534347 10.419829 32 H 8.281714 5.305498 5.159196 5.577371 6.049531 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836952 8.801010 7.132857 7.007027 39 H 6.735512 12.825384 10.453324 9.408152 9.270484 40 H 7.131294 11.589001 8.213114 9.008437 8.941291 41 H 4.941494 9.312408 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003987 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704427 4.245033 4.375070 6.593153 13.642996 18 C 5.412906 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849003 20 C 4.903102 3.283759 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814239 10.111899 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088805 3.569097 5.754417 13.085426 35 H 6.223932 5.331305 5.868821 7.741072 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718653 3.332259 7.688040 38 H 11.178174 10.536918 9.464333 4.064023 5.616910 39 H 13.433996 12.586108 11.606031 5.807214 3.477361 40 H 12.605822 11.144085 10.552567 4.838314 3.483999 41 H 10.139397 8.736979 8.110039 2.453990 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465742 10.063798 8.150912 7.278058 8.207484 27 C 12.719249 11.381336 9.383347 8.532276 9.396847 28 C 12.955014 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634776 9.607627 7.385538 6.537021 7.205315 31 C 14.322268 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460158 9.911754 8.189047 7.324071 8.347383 39 H 13.599885 12.176748 10.261527 9.419156 10.328391 40 H 12.340583 11.502783 9.173373 8.396883 8.898940 41 H 9.905699 9.042242 6.747574 5.921355 6.465539 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052882 8.381133 7.380229 26 C 8.931488 9.966701 10.302754 9.698620 8.690239 27 C 10.150820 11.123100 11.367438 10.721506 9.768425 28 C 10.383599 11.254674 11.328236 10.592518 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740393 12.563288 12.574891 11.821204 10.999285 32 H 4.678242 4.772805 4.967120 4.919566 4.755413 33 H 4.032478 5.125719 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976621 10.080034 10.554148 10.035334 8.985722 39 H 11.031973 12.028164 12.332342 11.727543 10.763999 40 H 9.855015 10.564324 10.383414 9.518039 8.774142 41 H 7.452863 8.249879 8.165897 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435285 13.668744 13.850002 12.820170 11.500735 33 H 9.647427 10.996081 11.533887 10.819144 9.446566 34 H 8.922519 10.197895 10.571142 9.742745 8.401241 35 H 11.125436 12.142480 12.048389 10.912623 9.775030 36 H 6.239738 7.306052 7.292040 6.200287 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565324 8.549955 7.267196 43 H 7.827258 9.079455 9.443456 8.635704 7.310720 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960928 3.559167 0.000000 35 H 13.250281 5.575899 7.023544 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583059 10.696673 7.377575 6.956357 10.033141 38 H 4.568980 12.464731 9.390114 8.838466 11.407129 39 H 2.663520 14.570512 11.726223 11.011571 13.108719 40 H 2.667009 13.134233 11.431809 10.255660 11.027637 41 H 4.587230 10.723887 8.990723 7.845969 8.912985 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472476 10.382576 8.888076 43 H 3.386476 6.145432 7.774604 9.896389 9.167202 41 42 43 41 H 0.000000 42 H 6.529697 0.000000 43 H 6.794844 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429804122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077311111 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 756 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2466 1732. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 -0.000000084 -0.000000162 2 9 -0.000000903 0.000001096 0.000000362 3 9 0.000000481 -0.000000138 0.000000022 4 8 -0.000000832 -0.000000090 -0.000000197 5 1 -0.000000845 0.000000225 -0.000000067 6 7 -0.000001285 -0.000000508 -0.000000481 7 7 -0.000000455 -0.000000558 -0.000000362 8 7 -0.000000666 -0.000000590 -0.000000387 9 7 0.000000334 -0.000000075 0.000000050 10 7 0.000001887 0.000000175 0.000000461 11 6 -0.000000822 -0.000000510 -0.000000425 12 6 -0.000001086 -0.000000552 -0.000000511 13 6 -0.000000343 -0.000000610 -0.000000369 14 6 -0.000000335 -0.000000180 -0.000000114 15 6 -0.000000289 0.000000231 0.000000033 16 6 -0.000000649 0.000000497 0.000000114 17 6 -0.000000574 0.000000743 0.000000252 18 6 -0.000000134 0.000000775 0.000000347 19 6 0.000000253 0.000000561 0.000000304 20 6 0.000000139 0.000000153 0.000000123 21 6 -0.000000006 -0.000000135 -0.000000024 22 6 -0.000000046 -0.000000036 -0.000000066 23 6 -0.000000280 -0.000000014 -0.000000044 24 6 0.000000175 -0.000000006 -0.000000007 25 6 0.000000561 0.000000015 0.000000126 26 6 0.000000445 0.000000024 0.000000104 27 6 0.000000796 0.000000060 0.000000185 28 6 0.000001242 0.000000107 0.000000302 29 6 0.000001352 0.000000096 0.000000312 30 6 0.000001010 0.000000075 0.000000244 31 6 0.000001612 0.000000137 0.000000369 32 1 -0.000000820 -0.000000474 -0.000000394 33 1 -0.000001338 -0.000000552 -0.000000537 34 1 -0.000000978 0.000000514 0.000000049 35 1 -0.000000070 0.000001075 0.000000497 36 1 0.000000375 -0.000000157 -0.000000003 37 1 -0.000000463 -0.000000003 -0.000000096 38 1 0.000000098 -0.000000014 0.000000010 39 1 0.000000705 0.000000059 0.000000161 40 1 0.000001716 0.000000133 0.000000407 41 1 0.000001094 0.000000064 0.000000254 42 1 0.000000003 -0.000000711 -0.000000341 43 1 -0.000000469 -0.000000818 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 84 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 6.59D-11 DEPred=-2.29D-12 R=-2.88D+01 Trust test=-2.88D+01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00090 0.00373 0.00551 0.00675 0.01106 Eigenvalues --- 0.01192 0.01449 0.01527 0.01612 0.01833 Eigenvalues --- 0.01842 0.01876 0.01969 0.02085 0.02121 Eigenvalues --- 0.02122 0.02149 0.02182 0.02190 0.02200 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02303 Eigenvalues --- 0.02306 0.02358 0.02430 0.02507 0.02520 Eigenvalues --- 0.02593 0.03507 0.04393 0.05396 0.05480 Eigenvalues --- 0.05626 0.06203 0.06365 0.07228 0.07486 Eigenvalues --- 0.08109 0.08166 0.09302 0.12777 0.13169 Eigenvalues --- 0.15361 0.15701 0.15825 0.15884 0.15984 Eigenvalues --- 0.16002 0.16003 0.16009 0.16028 0.16114 Eigenvalues --- 0.16226 0.16557 0.19601 0.21520 0.22039 Eigenvalues --- 0.22851 0.23081 0.23316 0.23409 0.23657 Eigenvalues --- 0.23916 0.24340 0.24791 0.24901 0.24935 Eigenvalues --- 0.25067 0.25617 0.25858 0.26215 0.26536 Eigenvalues --- 0.27650 0.31428 0.32899 0.34184 0.34677 Eigenvalues --- 0.34927 0.35419 0.35533 0.35796 0.35845 Eigenvalues --- 0.35881 0.35961 0.35982 0.36052 0.36221 Eigenvalues --- 0.36461 0.36535 0.37097 0.38651 0.39558 Eigenvalues --- 0.40457 0.41110 0.41746 0.42503 0.42999 Eigenvalues --- 0.43784 0.44745 0.45238 0.46136 0.46323 Eigenvalues --- 0.46708 0.47256 0.47470 0.47748 0.49271 Eigenvalues --- 0.50273 0.51599 0.52316 0.52780 0.53639 Eigenvalues --- 0.53914 0.54488 0.54581 0.55943 0.57027 Eigenvalues --- 0.60912 0.67690 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.65326300D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97062938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.454023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355372 1.467771 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848806 5.714516 5.058413 6 7 0 4.823079 6.250502 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233138 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861753 7.604472 1.395132 12 6 0 4.718890 6.055207 2.782124 13 6 0 4.478856 7.502936 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347462 3.270810 17 6 0 0.558523 8.047965 2.330411 18 6 0 0.530572 9.442691 2.312195 19 6 0 1.358809 10.109773 3.179680 20 6 0 2.142555 9.441792 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071196 6.442376 12.153584 27 6 0 0.701910 6.923082 13.395572 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718220 9.178823 12.516153 30 6 0 1.087095 8.688143 11.278261 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948574 8.130786 0.459509 33 1 0 4.647501 5.110848 3.293012 34 1 0 1.282531 6.268996 3.235240 35 1 0 -0.184750 9.941797 1.667762 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213251 5.378388 12.028472 39 1 0 0.553342 6.244532 14.222634 40 1 0 0.579267 10.239667 12.664842 41 1 0 1.240743 9.359623 10.446699 42 1 0 4.764464 8.531448 5.012100 43 1 0 5.076205 6.831553 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212065 10 N 9.328705 14.554882 11.565240 11.689669 11.570505 11 C 7.256603 5.070596 4.619105 4.568128 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505835 6.071005 4.887392 4.827540 25 C 3.984971 9.724765 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174671 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750804 12.172618 9.283896 9.111701 9.004500 29 C 6.299867 11.235608 8.081773 8.380195 8.300453 30 C 4.993849 9.984201 6.884046 6.999969 6.936077 31 C 8.173381 13.478327 10.525550 10.534347 10.419829 32 H 8.281714 5.305500 5.159197 5.577371 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123841 7.666864 5.200233 5.055205 38 H 4.384648 10.836991 8.801004 7.132856 7.007041 39 H 6.735512 12.825417 10.453321 9.408152 9.270495 40 H 7.131293 11.588971 8.213124 9.008437 8.941279 41 H 4.941493 9.312371 5.944393 6.565592 6.533772 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547985 12.852854 17 C 4.704427 4.245034 4.375070 6.593154 13.642999 18 C 5.412906 4.433613 4.861374 6.833118 13.613074 19 C 5.455849 3.959128 4.426220 6.114045 12.849008 20 C 4.903102 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182327 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949474 4.088806 3.569098 5.754418 13.085427 35 H 6.223932 5.331305 5.868820 7.741074 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178161 10.536901 9.464313 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477360 40 H 12.605832 11.144101 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971823 10.977871 8.723330 7.906395 8.531138 30 C 10.634784 9.607634 7.385550 6.537023 7.205311 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774477 38 H 11.460145 9.911738 8.189022 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502795 9.173392 8.396888 8.898933 41 H 9.905712 9.042256 6.747598 5.921360 6.465528 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743261 6.631948 24 C 6.511743 7.600303 7.965223 7.351660 6.274730 25 C 7.810265 8.809571 9.052885 8.381137 7.380231 26 C 8.931502 9.966719 10.302772 9.698633 8.690245 27 C 10.150832 11.123117 11.367456 10.721519 9.768431 28 C 10.383600 11.254677 11.328240 10.592522 9.718878 29 C 9.442443 10.249570 10.209094 9.404613 8.571378 30 C 8.121501 8.986281 9.014955 8.226899 7.325933 31 C 11.740395 12.563291 12.574895 11.821209 10.999288 32 H 4.678244 4.772806 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125502 8.748518 7.655329 38 H 8.976644 10.080064 10.554177 10.035353 8.985730 39 H 11.031992 12.028190 12.332368 11.727561 10.764008 40 H 9.854998 10.564301 10.383393 9.518028 8.774138 41 H 7.452841 8.249849 8.165868 7.306588 6.442618 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772071 34 H 3.866933 4.577224 6.213447 6.550995 7.915313 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110158 5.919049 7.109614 43 H 2.833096 3.577475 5.319549 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820177 11.500742 33 H 9.647418 10.996073 11.533885 10.819150 9.446573 34 H 8.922532 10.197907 10.571143 9.742735 8.401229 35 H 11.125458 12.142501 12.048394 10.912611 9.775016 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306939 9.453771 9.565325 8.549970 7.267212 43 H 7.827238 9.079439 9.443454 8.635719 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955301 4.960929 3.559166 0.000000 35 H 13.250287 5.575899 7.023543 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956358 10.033144 38 H 4.568981 12.464719 9.390097 8.838490 11.407165 39 H 2.663520 14.570505 11.726210 11.011590 13.108751 40 H 2.667009 13.134244 11.431820 10.255642 11.027612 41 H 4.587230 10.723899 8.990736 7.845946 8.912951 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472447 10.382555 8.888101 43 H 3.386476 6.145432 7.774568 9.896363 9.167228 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428895024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076402026 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1987 717. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1151 223. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000000072 -0.000000132 2 9 -0.000000908 0.000001077 0.000000342 3 9 0.000000476 -0.000000160 0.000000024 4 8 -0.000000806 -0.000000085 -0.000000195 5 1 -0.000000887 0.000000206 -0.000000074 6 7 -0.000001240 -0.000000494 -0.000000497 7 7 -0.000000474 -0.000000556 -0.000000368 8 7 -0.000000631 -0.000000585 -0.000000434 9 7 0.000000312 -0.000000015 0.000000029 10 7 0.000001894 0.000000177 0.000000456 11 6 -0.000000849 -0.000000502 -0.000000409 12 6 -0.000001135 -0.000000554 -0.000000472 13 6 -0.000000366 -0.000000595 -0.000000357 14 6 -0.000000348 -0.000000133 -0.000000188 15 6 -0.000000271 0.000000149 0.000000060 16 6 -0.000000622 0.000000510 0.000000126 17 6 -0.000000550 0.000000831 0.000000286 18 6 -0.000000106 0.000000831 0.000000390 19 6 0.000000180 0.000000430 0.000000238 20 6 0.000000149 0.000000207 0.000000117 21 6 0.000000014 -0.000000110 -0.000000103 22 6 -0.000000066 -0.000000105 -0.000000009 23 6 -0.000000281 -0.000000031 -0.000000084 24 6 0.000000214 -0.000000041 0.000000059 25 6 0.000000547 0.000000025 0.000000117 26 6 0.000000443 0.000000011 0.000000081 27 6 0.000000776 0.000000030 0.000000178 28 6 0.000001252 0.000000099 0.000000290 29 6 0.000001378 0.000000132 0.000000314 30 6 0.000001030 0.000000060 0.000000222 31 6 0.000001586 0.000000153 0.000000420 32 1 -0.000000819 -0.000000479 -0.000000391 33 1 -0.000001334 -0.000000561 -0.000000533 34 1 -0.000000984 0.000000502 0.000000051 35 1 -0.000000052 0.000001055 0.000000523 36 1 0.000000365 -0.000000123 0.000000010 37 1 -0.000000462 -0.000000007 -0.000000104 38 1 0.000000075 -0.000000016 0.000000010 39 1 0.000000692 0.000000048 0.000000167 40 1 0.000001724 0.000000151 0.000000411 41 1 0.000001109 0.000000077 0.000000255 42 1 0.000000011 -0.000000699 -0.000000339 43 1 -0.000000461 -0.000000834 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 85 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= 4.09D-12 DEPred=-4.45D-12 R=-9.19D-01 Trust test=-9.19D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00393 0.00550 0.00679 0.01112 Eigenvalues --- 0.01193 0.01452 0.01526 0.01613 0.01827 Eigenvalues --- 0.01842 0.01877 0.01970 0.02086 0.02120 Eigenvalues --- 0.02121 0.02143 0.02182 0.02189 0.02198 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02297 Eigenvalues --- 0.02307 0.02359 0.02431 0.02507 0.02520 Eigenvalues --- 0.02592 0.03507 0.04391 0.05401 0.05481 Eigenvalues --- 0.05628 0.06214 0.06371 0.07237 0.07495 Eigenvalues --- 0.08111 0.08170 0.09304 0.12777 0.13167 Eigenvalues --- 0.15359 0.15709 0.15828 0.15884 0.15984 Eigenvalues --- 0.16002 0.16003 0.16009 0.16028 0.16115 Eigenvalues --- 0.16229 0.16551 0.19612 0.21563 0.22039 Eigenvalues --- 0.22858 0.23084 0.23317 0.23406 0.23658 Eigenvalues --- 0.23917 0.24344 0.24792 0.24902 0.24935 Eigenvalues --- 0.25068 0.25621 0.25858 0.26217 0.26542 Eigenvalues --- 0.27655 0.31451 0.32907 0.34180 0.34678 Eigenvalues --- 0.34925 0.35422 0.35534 0.35797 0.35844 Eigenvalues --- 0.35881 0.35962 0.35983 0.36053 0.36219 Eigenvalues --- 0.36462 0.36534 0.37099 0.38661 0.39552 Eigenvalues --- 0.40476 0.41108 0.41753 0.42503 0.42999 Eigenvalues --- 0.43789 0.44738 0.45240 0.46136 0.46331 Eigenvalues --- 0.46711 0.47256 0.47474 0.47744 0.49260 Eigenvalues --- 0.50283 0.51616 0.52316 0.52779 0.53644 Eigenvalues --- 0.53909 0.54479 0.54580 0.55937 0.57028 Eigenvalues --- 0.60916 0.67670 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.11249497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.98944650D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08184 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.884431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202198 7.355340 1.467771 3 9 0 3.056401 10.102787 4.835385 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058417 6 7 0 4.823088 6.250516 1.485236 7 7 0 4.793579 8.246675 2.542666 8 7 0 4.713247 7.233154 3.432940 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168757 9.200846 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718902 6.055222 2.782125 13 6 0 4.478855 7.502952 4.825540 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170712 16 6 0 1.292217 7.347447 3.270810 17 6 0 0.558517 8.047941 2.330410 18 6 0 0.530552 9.442667 2.312193 19 6 0 1.358783 10.109758 3.179678 20 6 0 2.142536 9.441785 4.068036 21 6 0 2.642660 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380838 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071128 6.442370 12.153568 27 6 0 0.701841 6.923077 13.395555 28 6 0 0.522759 8.296411 13.582288 29 6 0 0.718291 9.178830 12.516170 30 6 0 1.087165 8.688149 11.278278 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948564 8.130800 0.459507 33 1 0 4.647522 5.110863 3.293015 34 1 0 1.282543 6.268980 3.235242 35 1 0 -0.184775 9.941766 1.667760 36 1 0 2.662063 8.883324 6.635868 37 1 0 1.583626 4.618165 9.986174 38 1 0 1.213123 5.378376 12.028442 39 1 0 0.553218 6.244522 14.222603 40 1 0 0.579391 10.239679 12.664871 41 1 0 1.240866 9.359633 10.446729 42 1 0 4.764455 8.531466 5.012098 43 1 0 5.076211 6.831574 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145332 5.402284 4.153182 4.679870 7 N 6.506839 5.187260 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614726 4.747001 4.191295 4.212066 10 N 9.328707 14.554885 11.565235 11.689670 11.570506 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603396 4.428986 4.329051 24 C 2.555285 8.505836 6.071004 4.887392 4.827540 25 C 3.984971 9.724765 7.069509 6.342644 6.259059 26 C 4.674702 10.800052 8.419963 7.289485 7.174661 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172620 9.283892 9.111701 9.004501 29 C 6.299868 11.235636 8.081764 8.380196 8.300464 30 C 4.993850 9.984231 6.884037 6.999970 6.936089 31 C 8.173382 13.478330 10.525545 10.534348 10.419830 32 H 8.281714 5.305496 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123842 7.666863 5.200232 5.055205 38 H 4.384649 10.836941 8.801012 7.132857 7.007022 39 H 6.735513 12.825377 10.453325 9.408152 9.270481 40 H 7.131295 11.589018 8.213110 9.008438 8.941296 41 H 4.941495 9.312428 5.944378 6.565594 6.533793 42 H 4.923965 6.213949 2.327601 3.293065 4.054418 43 H 3.969370 6.626719 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134278 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105920 3.687594 3.426777 5.547986 12.852855 17 C 4.704426 4.245032 4.375069 6.593155 13.643000 18 C 5.412906 4.433612 4.861375 6.833118 13.613073 19 C 5.455850 3.959128 4.426220 6.114044 12.849005 20 C 4.903103 3.283760 3.448182 5.019284 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000660 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814235 10.111894 4.202456 3.503208 30 C 10.761173 9.499649 8.764407 2.821168 4.821625 31 C 14.401589 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949471 4.088804 3.569096 5.754419 13.085430 35 H 6.223932 5.331304 5.868821 7.741074 14.256656 36 H 6.175007 4.658647 4.145982 2.549177 9.697102 37 H 9.242545 8.881200 7.718652 3.332259 7.688042 38 H 11.178178 10.536924 9.464340 4.064025 5.616909 39 H 13.433999 12.586112 11.606036 5.807214 3.477361 40 H 12.605817 11.144079 10.552560 4.838312 3.483999 41 H 10.139393 8.736972 8.110031 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236683 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040519 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560171 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465744 10.063800 8.150916 7.278059 8.207483 27 C 12.719250 11.381338 9.383349 8.532277 9.396846 28 C 12.955013 11.801443 9.641623 8.811633 9.543717 29 C 11.971813 10.977861 8.723313 7.906392 8.531144 30 C 10.634773 9.607624 7.385532 6.537019 7.205319 31 C 14.322267 13.208060 11.012202 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987078 6.583046 5.670556 6.774477 38 H 11.460163 9.911760 8.189055 7.324073 8.347380 39 H 13.599888 12.176751 10.261533 9.419157 10.328389 40 H 12.340578 11.502778 9.173364 8.396882 8.898944 41 H 9.905693 9.042235 6.747563 5.921353 6.465545 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065110 5.450816 4.267666 23 C 6.403465 7.596334 8.192027 7.743259 6.631947 24 C 6.511743 7.600303 7.965222 7.351658 6.274729 25 C 7.810266 8.809571 9.052884 8.381135 7.380230 26 C 8.931486 9.966697 10.302750 9.698618 8.690238 27 C 10.150818 11.123097 11.367435 10.721504 9.768424 28 C 10.383601 11.254677 11.328239 10.592519 9.718875 29 C 9.442459 10.249592 10.209113 9.404623 8.571381 30 C 8.121520 8.986305 9.014976 8.226912 7.325938 31 C 11.740396 12.563292 12.574894 11.821205 10.999285 32 H 4.678241 4.772804 4.967119 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451328 9.125502 8.748517 7.655328 38 H 8.976615 10.080025 10.554140 10.035329 8.985720 39 H 11.031969 12.028158 12.332335 11.727539 10.763997 40 H 9.855025 10.564338 10.383427 9.518047 8.774145 41 H 7.452876 8.249895 8.165912 7.306615 6.442630 42 H 4.060841 5.011502 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577226 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116276 8.855917 9.879657 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850002 12.820167 11.500733 33 H 9.647430 10.996083 11.533886 10.819140 9.446562 34 H 8.922517 10.197893 10.571145 9.742753 8.401249 35 H 11.125432 12.142477 12.048392 10.912634 9.775042 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453788 9.565322 8.549948 7.267188 43 H 7.827263 9.079459 9.443453 8.635696 7.310711 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960926 3.559166 0.000000 35 H 13.250285 5.575898 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583061 10.696673 7.377574 6.956359 10.033144 38 H 4.568980 12.464735 9.390120 8.838460 11.407119 39 H 2.663520 14.570515 11.726227 11.011567 13.108711 40 H 2.667009 13.134229 11.431804 10.255671 11.027654 41 H 4.587230 10.723883 8.990716 7.845982 8.913003 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521204 6.307561 4.943575 4.288181 0.000000 41 H 4.095038 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472486 10.382582 8.888064 43 H 3.386476 6.145430 7.774616 9.896397 9.167190 41 42 43 41 H 0.000000 42 H 6.529683 0.000000 43 H 6.794829 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429329644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076836633 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2124 382. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000104 -0.000000205 2 9 -0.000000895 0.000001109 0.000000380 3 9 0.000000519 -0.000000110 0.000000055 4 8 -0.000000873 -0.000000093 -0.000000189 5 1 -0.000000817 0.000000221 -0.000000068 6 7 -0.000001321 -0.000000517 -0.000000461 7 7 -0.000000454 -0.000000556 -0.000000373 8 7 -0.000000690 -0.000000573 -0.000000368 9 7 0.000000333 -0.000000047 0.000000013 10 7 0.000001880 0.000000180 0.000000475 11 6 -0.000000797 -0.000000508 -0.000000413 12 6 -0.000001049 -0.000000567 -0.000000550 13 6 -0.000000367 -0.000000610 -0.000000376 14 6 -0.000000275 -0.000000173 -0.000000110 15 6 -0.000000323 0.000000246 0.000000013 16 6 -0.000000650 0.000000499 0.000000136 17 6 -0.000000568 0.000000745 0.000000237 18 6 -0.000000114 0.000000820 0.000000370 19 6 0.000000241 0.000000485 0.000000284 20 6 0.000000078 0.000000138 0.000000077 21 6 -0.000000006 -0.000000142 -0.000000038 22 6 -0.000000041 -0.000000008 -0.000000057 23 6 -0.000000280 -0.000000030 -0.000000008 24 6 0.000000170 -0.000000026 -0.000000024 25 6 0.000000560 0.000000009 0.000000146 26 6 0.000000435 0.000000014 0.000000133 27 6 0.000000793 0.000000090 0.000000195 28 6 0.000001227 0.000000128 0.000000347 29 6 0.000001343 0.000000073 0.000000338 30 6 0.000001006 0.000000110 0.000000257 31 6 0.000001642 0.000000102 0.000000280 32 1 -0.000000823 -0.000000475 -0.000000386 33 1 -0.000001339 -0.000000546 -0.000000538 34 1 -0.000000975 0.000000524 0.000000048 35 1 -0.000000058 0.000001061 0.000000511 36 1 0.000000383 -0.000000157 -0.000000006 37 1 -0.000000468 -0.000000009 -0.000000088 38 1 0.000000102 -0.000000016 0.000000007 39 1 0.000000706 0.000000063 0.000000148 40 1 0.000001719 0.000000123 0.000000401 41 1 0.000001094 0.000000062 0.000000246 42 1 0.000000006 -0.000000721 -0.000000343 43 1 -0.000000469 -0.000000812 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000018 Search for a local minimum. Step number 86 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= -2.14D-11 DEPred=-7.88D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00356 0.00553 0.00667 0.01100 Eigenvalues --- 0.01192 0.01444 0.01531 0.01612 0.01835 Eigenvalues --- 0.01842 0.01876 0.01966 0.02085 0.02121 Eigenvalues --- 0.02121 0.02143 0.02182 0.02190 0.02200 Eigenvalues --- 0.02228 0.02233 0.02255 0.02259 0.02298 Eigenvalues --- 0.02307 0.02359 0.02432 0.02507 0.02520 Eigenvalues --- 0.02592 0.03506 0.04395 0.05400 0.05482 Eigenvalues --- 0.05625 0.06175 0.06366 0.07224 0.07449 Eigenvalues --- 0.08111 0.08170 0.09300 0.12776 0.13163 Eigenvalues --- 0.15301 0.15702 0.15824 0.15887 0.15984 Eigenvalues --- 0.16001 0.16003 0.16009 0.16028 0.16111 Eigenvalues --- 0.16225 0.16497 0.19543 0.21509 0.22038 Eigenvalues --- 0.22863 0.23083 0.23316 0.23419 0.23659 Eigenvalues --- 0.23920 0.24353 0.24797 0.24904 0.24934 Eigenvalues --- 0.25068 0.25629 0.25860 0.26220 0.26610 Eigenvalues --- 0.27654 0.31407 0.32935 0.34176 0.34682 Eigenvalues --- 0.34927 0.35422 0.35535 0.35798 0.35847 Eigenvalues --- 0.35882 0.35962 0.35979 0.36054 0.36217 Eigenvalues --- 0.36459 0.36529 0.37103 0.38660 0.39607 Eigenvalues --- 0.40462 0.41158 0.41754 0.42530 0.43000 Eigenvalues --- 0.43785 0.44723 0.45243 0.46143 0.46333 Eigenvalues --- 0.46744 0.47252 0.47479 0.47750 0.49254 Eigenvalues --- 0.50336 0.51643 0.52313 0.52791 0.53636 Eigenvalues --- 0.53909 0.54431 0.54590 0.55941 0.57027 Eigenvalues --- 0.60912 0.67700 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.16374617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01335223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05948 D80 0.08184 0.00000 0.00000 0.00004 0.00004 0.08188 D81 0.09459 0.00000 0.00000 0.00005 0.00005 0.09464 D82 -3.04723 0.00000 0.00000 0.00004 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.486199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230128 5.329646 7.763648 2 9 0 -0.202198 7.355361 1.467771 3 9 0 3.056417 10.102786 4.835387 4 8 0 2.796155 5.892594 5.092504 5 1 0 1.848812 5.714514 5.058414 6 7 0 4.823082 6.250507 1.485236 7 7 0 4.793586 8.246665 2.542667 8 7 0 4.713247 7.233143 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200843 15.905143 11 6 0 4.861751 7.604477 1.395132 12 6 0 4.718894 6.055212 2.782124 13 6 0 4.478856 7.502942 4.825541 14 6 0 2.993709 7.285385 5.184842 15 6 0 2.087086 8.056260 4.170713 16 6 0 1.292216 7.347457 3.270809 17 6 0 0.558522 8.047957 2.330410 18 6 0 0.530565 9.442683 2.312194 19 6 0 1.358799 10.109768 3.179679 20 6 0 2.142548 9.441790 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764496 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071173 6.442374 12.153579 27 6 0 0.701886 6.923080 13.395567 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718244 9.178825 12.516159 30 6 0 1.087119 8.688145 11.278267 31 6 0 0.141120 8.796493 14.864435 32 1 0 4.948570 8.130791 0.459509 33 1 0 4.647509 5.110853 3.293013 34 1 0 1.282536 6.268991 3.235240 35 1 0 -0.184758 9.941786 1.667761 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583605 4.618166 9.986171 38 1 0 1.213208 5.378384 12.028462 39 1 0 0.553300 6.244529 14.222623 40 1 0 0.579310 10.239671 12.664852 41 1 0 1.240785 9.359627 10.446710 42 1 0 4.764461 8.531454 5.012100 43 1 0 5.076207 6.831560 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153182 4.679869 7 N 6.506839 5.187262 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328706 14.554883 11.565238 11.689669 11.570506 11 C 7.256603 5.070594 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774352 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046400 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887392 4.827540 25 C 3.984971 9.724766 7.069510 6.342644 6.259059 26 C 4.674702 10.800070 8.419961 7.289485 7.174668 27 C 6.049220 11.969818 9.430324 8.624889 8.502011 28 C 6.750805 12.172620 9.283895 9.111701 9.004501 29 C 6.299867 11.235618 8.081770 8.380195 8.300457 30 C 4.993849 9.984212 6.884043 6.999970 6.936082 31 C 8.173381 13.478329 10.525548 10.534347 10.419830 32 H 8.281714 5.305497 5.159198 5.577371 6.049531 33 H 5.087059 5.647033 5.461674 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421530 9.123841 7.666864 5.200233 5.055205 38 H 4.384648 10.836974 8.801007 7.132857 7.007035 39 H 6.735512 12.825404 10.453322 9.408152 9.270491 40 H 7.131294 11.588988 8.213119 9.008437 8.941285 41 H 4.941494 9.312391 5.944388 6.565593 6.533779 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891768 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849306 4.616940 12.003989 16 C 4.105921 3.687595 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375069 6.593155 13.643000 18 C 5.412906 4.433613 4.861375 6.833119 13.613075 19 C 5.455849 3.959128 4.426220 6.114045 12.849008 20 C 4.903103 3.283760 3.448182 5.019284 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750608 24 C 8.871694 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128726 10.814243 10.111903 4.202458 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949471 4.088805 3.569097 5.754419 13.085428 35 H 6.223931 5.331304 5.868821 7.741075 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718653 3.332259 7.688038 38 H 11.178167 10.536909 9.464322 4.064022 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477360 40 H 12.605826 11.144094 10.552575 4.838315 3.483999 41 H 10.139403 8.736988 8.110048 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549090 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465738 10.063793 8.150904 7.278057 8.207488 27 C 12.719246 11.381331 9.383340 8.532275 9.396851 28 C 12.955014 11.801443 9.641624 8.811633 9.543718 29 C 11.971819 10.977868 8.723324 7.906394 8.531140 30 C 10.634780 9.607631 7.385544 6.537022 7.205314 31 C 14.322269 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777320 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460151 9.911745 8.189034 7.324068 8.347389 39 H 13.599880 12.176741 10.261518 9.419155 10.328397 40 H 12.340589 11.502789 9.173383 8.396886 8.898937 41 H 9.905705 9.042249 6.747586 5.921358 6.465534 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246236 2.979550 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403465 7.596334 8.192028 7.743260 6.631948 24 C 6.511743 7.600303 7.965223 7.351659 6.274730 25 C 7.810266 8.809572 9.052885 8.381136 7.380231 26 C 8.931497 9.966712 10.302766 9.698628 8.690243 27 C 10.150827 11.123111 11.367449 10.721514 9.768429 28 C 10.383601 11.254678 11.328241 10.592521 9.718877 29 C 9.442449 10.249578 10.209101 9.404617 8.571379 30 C 8.121508 8.986289 9.014963 8.226904 7.325935 31 C 11.740396 12.563292 12.574895 11.821208 10.999287 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852873 3.892035 2.678722 37 H 7.254655 8.451327 9.125502 8.748517 7.655329 38 H 8.976635 10.080051 10.554165 10.035345 8.985727 39 H 11.031984 12.028180 12.332357 11.727554 10.764005 40 H 9.855008 10.564314 10.383405 9.518035 8.774141 41 H 7.452853 8.249865 8.165884 7.306598 6.442622 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577225 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894542 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657423 2.139827 42 H 2.695818 3.897793 6.110159 5.919049 7.109613 43 H 2.833096 3.577475 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820173 11.500738 33 H 9.647422 10.996076 11.533885 10.819146 9.446569 34 H 8.922528 10.197903 10.571144 9.742741 8.401236 35 H 11.125450 12.142494 12.048395 10.912620 9.775025 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878885 4.208805 5.252326 5.286709 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565323 8.549962 7.267204 43 H 7.827247 9.079446 9.443454 8.635711 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250287 5.575898 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377575 6.956359 10.033144 38 H 4.568981 12.464724 9.390104 8.838480 11.407150 39 H 2.663520 14.570508 11.726216 11.011583 13.108738 40 H 2.667009 13.134239 11.431814 10.255653 11.027627 41 H 4.587230 10.723893 8.990729 7.845958 8.912970 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210447 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095049 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472460 10.382564 8.888088 43 H 3.386476 6.145432 7.774585 9.896375 9.167215 41 42 43 41 H 0.000000 42 H 6.529712 0.000000 43 H 6.794861 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428981198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076488194 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 -0.000000098 -0.000000136 2 9 -0.000000893 0.000001092 0.000000356 3 9 0.000000473 -0.000000179 0.000000023 4 8 -0.000000860 -0.000000145 -0.000000184 5 1 -0.000000829 0.000000220 -0.000000067 6 7 -0.000001231 -0.000000512 -0.000000475 7 7 -0.000000483 -0.000000555 -0.000000384 8 7 -0.000000644 -0.000000609 -0.000000405 9 7 0.000000325 -0.000000054 0.000000004 10 7 0.000001883 0.000000184 0.000000479 11 6 -0.000000838 -0.000000477 -0.000000420 12 6 -0.000001146 -0.000000561 -0.000000507 13 6 -0.000000372 -0.000000610 -0.000000355 14 6 -0.000000294 -0.000000108 -0.000000156 15 6 -0.000000276 0.000000185 0.000000079 16 6 -0.000000632 0.000000518 0.000000105 17 6 -0.000000589 0.000000723 0.000000244 18 6 -0.000000126 0.000000818 0.000000371 19 6 0.000000257 0.000000529 0.000000301 20 6 0.000000149 0.000000192 0.000000116 21 6 -0.000000014 -0.000000124 -0.000000085 22 6 -0.000000080 -0.000000039 -0.000000009 23 6 -0.000000289 -0.000000000 -0.000000090 24 6 0.000000214 -0.000000041 0.000000064 25 6 0.000000549 0.000000021 0.000000113 26 6 0.000000446 0.000000004 0.000000089 27 6 0.000000771 0.000000082 0.000000197 28 6 0.000001241 0.000000112 0.000000314 29 6 0.000001367 0.000000103 0.000000339 30 6 0.000001016 0.000000078 0.000000245 31 6 0.000001625 0.000000112 0.000000318 32 1 -0.000000818 -0.000000478 -0.000000391 33 1 -0.000001338 -0.000000546 -0.000000529 34 1 -0.000000986 0.000000507 0.000000053 35 1 -0.000000076 0.000001068 0.000000503 36 1 0.000000373 -0.000000137 0.000000000 37 1 -0.000000462 -0.000000003 -0.000000106 38 1 0.000000080 -0.000000013 0.000000010 39 1 0.000000699 0.000000052 0.000000149 40 1 0.000001727 0.000000132 0.000000401 41 1 0.000001106 0.000000070 0.000000256 42 1 0.000000007 -0.000000696 -0.000000339 43 1 -0.000000464 -0.000000817 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 87 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -1.14D-11 DEPred=-4.49D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00364 0.00544 0.00670 0.01107 Eigenvalues --- 0.01192 0.01443 0.01531 0.01613 0.01832 Eigenvalues --- 0.01842 0.01877 0.01971 0.02087 0.02121 Eigenvalues --- 0.02122 0.02141 0.02182 0.02189 0.02199 Eigenvalues --- 0.02228 0.02233 0.02255 0.02259 0.02296 Eigenvalues --- 0.02307 0.02360 0.02433 0.02506 0.02521 Eigenvalues --- 0.02590 0.03527 0.04402 0.05409 0.05482 Eigenvalues --- 0.05627 0.06198 0.06368 0.07231 0.07448 Eigenvalues --- 0.08112 0.08168 0.09303 0.12776 0.13159 Eigenvalues --- 0.15352 0.15689 0.15837 0.15891 0.15985 Eigenvalues --- 0.16001 0.16003 0.16009 0.16029 0.16115 Eigenvalues --- 0.16220 0.16513 0.19554 0.21562 0.22039 Eigenvalues --- 0.22874 0.23084 0.23320 0.23431 0.23661 Eigenvalues --- 0.23921 0.24353 0.24800 0.24909 0.24933 Eigenvalues --- 0.25070 0.25634 0.25859 0.26220 0.26613 Eigenvalues --- 0.27661 0.31463 0.32946 0.34189 0.34662 Eigenvalues --- 0.34924 0.35423 0.35540 0.35804 0.35853 Eigenvalues --- 0.35882 0.35963 0.35978 0.36055 0.36219 Eigenvalues --- 0.36459 0.36530 0.37080 0.38708 0.39627 Eigenvalues --- 0.40538 0.41200 0.41764 0.42547 0.43003 Eigenvalues --- 0.43784 0.44751 0.45244 0.46146 0.46314 Eigenvalues --- 0.46748 0.47253 0.47502 0.47767 0.49259 Eigenvalues --- 0.50324 0.51648 0.52312 0.52782 0.53741 Eigenvalues --- 0.53907 0.54443 0.54592 0.55939 0.57032 Eigenvalues --- 0.60917 0.67605 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.62860815D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20575053D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00003 -0.00003 -3.05951 D80 0.08188 -0.00000 0.00000 -0.00003 -0.00003 0.08185 D81 0.09464 -0.00000 0.00000 -0.00003 -0.00003 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00003 -0.00003 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.185758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329646 7.763650 2 9 0 -0.202204 7.355347 1.467779 3 9 0 3.056410 10.102786 4.835384 4 8 0 2.796165 5.892593 5.092506 5 1 0 1.848823 5.714509 5.058417 6 7 0 4.823086 6.250514 1.485233 7 7 0 4.793581 8.246673 2.542664 8 7 0 4.713248 7.233151 3.432938 9 7 0 1.924710 7.702226 8.771194 10 7 0 -0.168761 9.200846 15.905139 11 6 0 4.861749 7.604485 1.395129 12 6 0 4.718900 6.055220 2.782122 13 6 0 4.478858 7.502948 4.825539 14 6 0 2.993713 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270813 17 6 0 0.558516 8.047945 2.330416 18 6 0 0.530554 9.442672 2.312199 19 6 0 1.358788 10.109761 3.179681 20 6 0 2.142541 9.441786 4.068038 21 6 0 2.642664 7.810298 6.510543 22 6 0 2.259809 7.094262 7.630109 23 6 0 1.764505 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071140 6.442371 12.153570 27 6 0 0.701851 6.923079 13.395557 28 6 0 0.522757 8.296411 13.582286 29 6 0 0.718276 9.178829 12.516165 30 6 0 1.087151 8.688148 11.278274 31 6 0 0.141117 8.796495 14.864432 32 1 0 4.948564 8.130798 0.459505 33 1 0 4.647519 5.110861 3.293012 34 1 0 1.282539 6.268983 3.235245 35 1 0 -0.184774 9.941772 1.667768 36 1 0 2.662070 8.883323 6.635868 37 1 0 1.583619 4.618165 9.986173 38 1 0 1.213145 5.378378 12.028447 39 1 0 0.553238 6.244525 14.222607 40 1 0 0.579367 10.239678 12.664864 41 1 0 1.240843 9.359631 10.446723 42 1 0 4.764459 8.531462 5.012097 43 1 0 5.076213 6.831570 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145337 5.402282 4.153183 4.679870 7 N 6.506840 5.187264 3.423373 4.004129 4.627361 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614720 4.747002 4.191295 4.212065 10 N 9.328707 14.554875 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619103 4.568129 5.105821 12 C 5.615692 5.256908 4.833482 3.010187 3.678987 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814683 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670428 22 C 1.769911 6.641083 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329050 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724758 7.069510 6.342644 6.259058 26 C 4.674702 10.800049 8.419963 7.289485 7.174661 27 C 6.049221 11.969798 9.430325 8.624889 8.502005 28 C 6.750806 12.172611 9.283893 9.111701 9.004499 29 C 6.299868 11.235623 8.081767 8.380196 8.300461 30 C 4.993850 9.984218 6.884040 6.999970 6.936086 31 C 8.173382 13.478320 10.525546 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049532 33 H 5.087062 5.647035 5.461672 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123835 7.666863 5.200232 5.055203 38 H 4.384649 10.836943 8.801011 7.132857 7.007024 39 H 6.735512 12.825376 10.453324 9.408152 9.270481 40 H 7.131294 11.589001 8.213113 9.008437 8.941292 41 H 4.941494 9.312410 5.944382 6.565593 6.533788 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003985 16 C 4.105923 3.687596 3.426778 5.547982 12.852849 17 C 4.704429 4.245035 4.375071 6.593150 13.642992 18 C 5.412908 4.433614 4.861375 6.833113 13.613066 19 C 5.455850 3.959128 4.426220 6.114041 12.849001 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750609 24 C 8.871696 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031773 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821624 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949475 4.088807 3.569099 5.754415 13.085423 35 H 6.223934 5.331306 5.868822 7.741069 14.256647 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242547 8.881202 7.718654 3.332259 7.688040 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736977 8.110037 2.453989 5.639726 42 H 4.200586 2.485971 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667743 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635061 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599558 2.560170 3.594812 23 C 8.822362 7.251936 5.671778 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034698 6.144088 6.998099 26 C 11.465743 10.063800 8.150915 7.278059 8.207482 27 C 12.719250 11.381338 9.383349 8.532276 9.396844 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971815 10.977865 8.723318 7.906392 8.531140 30 C 10.634776 9.607627 7.385537 6.537020 7.205314 31 C 14.322268 13.208062 11.012204 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472692 3.777322 2.786058 2.171806 35 H 5.568180 6.355556 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583048 5.670556 6.774474 38 H 11.460161 9.911758 8.189051 7.324072 8.347380 39 H 13.599887 12.176751 10.261531 9.419156 10.328388 40 H 12.340582 11.502783 9.173371 8.396883 8.898940 41 H 9.905697 9.042241 6.747571 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246235 2.979548 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743256 6.631945 24 C 6.511739 7.600297 7.965217 7.351655 6.274728 25 C 7.810261 8.809565 9.052878 8.381131 7.380228 26 C 8.931484 9.966695 10.302748 9.698617 8.690237 27 C 10.150815 11.123094 11.367433 10.721503 9.768423 28 C 10.383596 11.254670 11.328232 10.592515 9.718874 29 C 9.442451 10.249581 10.209103 9.404617 8.571378 30 C 8.121511 8.986294 9.014966 8.226905 7.325935 31 C 11.740390 12.563285 12.574887 11.821201 10.999283 32 H 4.678245 4.772808 4.967122 4.919567 4.755414 33 H 4.032479 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678721 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976616 10.080027 10.554141 10.035330 8.985720 39 H 11.031968 12.028157 12.332335 11.727539 10.763997 40 H 9.855015 10.564324 10.383414 9.518039 8.774142 41 H 7.452865 8.249881 8.165898 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333428 6.746657 7.322655 8.772074 34 H 3.866933 4.577222 6.213443 6.550992 7.915309 35 H 5.999172 7.045126 9.116271 8.855911 9.879650 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500735 33 H 9.647430 10.996084 11.533888 10.819144 9.446566 34 H 8.922515 10.197890 10.571139 9.742744 8.401240 35 H 11.125429 12.142473 12.048384 10.912621 9.775029 36 H 6.239739 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565325 8.549955 7.267195 43 H 7.827263 9.079460 9.443457 8.635704 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955298 4.960930 3.559168 0.000000 35 H 13.250276 5.575902 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377577 6.956354 10.033138 38 H 4.568980 12.464733 9.390118 8.838460 11.407121 39 H 2.663520 14.570514 11.726226 11.011566 13.108710 40 H 2.667009 13.134231 11.431808 10.255661 11.027637 41 H 4.587230 10.723886 8.990722 7.845970 8.912986 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288180 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472481 10.382580 8.888073 43 H 3.386476 6.145435 7.774611 9.896395 9.167200 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429861774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077368780 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2105 1786. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000000063 -0.000000170 2 9 -0.000000915 0.000001086 0.000000348 3 9 0.000000452 -0.000000149 -0.000000003 4 8 -0.000000794 -0.000000063 -0.000000203 5 1 -0.000000887 0.000000219 -0.000000076 6 7 -0.000001294 -0.000000505 -0.000000495 7 7 -0.000000451 -0.000000549 -0.000000358 8 7 -0.000000661 -0.000000585 -0.000000413 9 7 0.000000317 -0.000000049 0.000000068 10 7 0.000001893 0.000000174 0.000000456 11 6 -0.000000826 -0.000000516 -0.000000404 12 6 -0.000001080 -0.000000549 -0.000000485 13 6 -0.000000332 -0.000000595 -0.000000367 14 6 -0.000000393 -0.000000199 -0.000000115 15 6 -0.000000293 0.000000244 -0.000000003 16 6 -0.000000636 0.000000495 0.000000130 17 6 -0.000000552 0.000000810 0.000000282 18 6 -0.000000115 0.000000793 0.000000363 19 6 0.000000226 0.000000457 0.000000292 20 6 0.000000161 0.000000192 0.000000132 21 6 0.000000023 -0.000000140 -0.000000035 22 6 -0.000000015 -0.000000077 -0.000000080 23 6 -0.000000277 -0.000000032 -0.000000047 24 6 0.000000172 0.000000005 0.000000016 25 6 0.000000565 0.000000025 0.000000119 26 6 0.000000443 0.000000027 0.000000098 27 6 0.000000804 0.000000046 0.000000178 28 6 0.000001252 0.000000102 0.000000288 29 6 0.000001352 0.000000105 0.000000302 30 6 0.000001015 0.000000061 0.000000232 31 6 0.000001587 0.000000154 0.000000413 32 1 -0.000000820 -0.000000477 -0.000000395 33 1 -0.000001338 -0.000000563 -0.000000537 34 1 -0.000000979 0.000000504 0.000000050 35 1 -0.000000059 0.000001071 0.000000504 36 1 0.000000369 -0.000000146 0.000000004 37 1 -0.000000466 -0.000000016 -0.000000088 38 1 0.000000098 -0.000000022 0.000000009 39 1 0.000000703 0.000000051 0.000000172 40 1 0.000001713 0.000000145 0.000000410 41 1 0.000001092 0.000000068 0.000000250 42 1 0.000000007 -0.000000706 -0.000000340 43 1 -0.000000466 -0.000000831 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000013 Search for a local minimum. Step number 88 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -2.36D-11 DEPred=-2.19D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00367 0.00545 0.00675 0.01103 Eigenvalues --- 0.01192 0.01442 0.01527 0.01613 0.01832 Eigenvalues --- 0.01843 0.01878 0.01971 0.02086 0.02121 Eigenvalues --- 0.02123 0.02152 0.02182 0.02189 0.02200 Eigenvalues --- 0.02228 0.02233 0.02255 0.02260 0.02305 Eigenvalues --- 0.02307 0.02360 0.02430 0.02506 0.02521 Eigenvalues --- 0.02593 0.03523 0.04414 0.05404 0.05480 Eigenvalues --- 0.05633 0.06204 0.06361 0.07222 0.07476 Eigenvalues --- 0.08109 0.08162 0.09301 0.12781 0.13161 Eigenvalues --- 0.15355 0.15679 0.15834 0.15888 0.15985 Eigenvalues --- 0.16002 0.16003 0.16009 0.16030 0.16116 Eigenvalues --- 0.16219 0.16556 0.19623 0.21517 0.22040 Eigenvalues --- 0.22852 0.23081 0.23321 0.23401 0.23656 Eigenvalues --- 0.23918 0.24338 0.24793 0.24903 0.24936 Eigenvalues --- 0.25070 0.25618 0.25858 0.26215 0.26530 Eigenvalues --- 0.27654 0.31480 0.32908 0.34174 0.34681 Eigenvalues --- 0.34931 0.35421 0.35537 0.35802 0.35850 Eigenvalues --- 0.35882 0.35962 0.35981 0.36057 0.36225 Eigenvalues --- 0.36461 0.36531 0.37124 0.38693 0.39682 Eigenvalues --- 0.40500 0.41136 0.41754 0.42517 0.43002 Eigenvalues --- 0.43778 0.44752 0.45236 0.46134 0.46314 Eigenvalues --- 0.46727 0.47254 0.47474 0.47757 0.49316 Eigenvalues --- 0.50250 0.51621 0.52314 0.52796 0.53693 Eigenvalues --- 0.53933 0.54499 0.54592 0.55956 0.57034 Eigenvalues --- 0.60954 0.67664 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.52315177D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03078792D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.483504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202199 7.355371 1.467771 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823080 6.250503 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233138 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200842 15.905143 11 6 0 4.861754 7.604473 1.395133 12 6 0 4.718890 6.055208 2.782124 13 6 0 4.478856 7.502937 4.825541 14 6 0 2.993709 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347462 3.270809 17 6 0 0.558523 8.047964 2.330410 18 6 0 0.530571 9.442690 2.312195 19 6 0 1.358808 10.109772 3.179680 20 6 0 2.142554 9.441791 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071194 6.442376 12.153584 27 6 0 0.701908 6.923082 13.395572 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718223 9.178823 12.516154 30 6 0 1.087097 8.688143 11.278262 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948575 8.130787 0.459509 33 1 0 4.647501 5.110849 3.293012 34 1 0 1.282532 6.268995 3.235240 35 1 0 -0.184751 9.941796 1.667762 36 1 0 2.662074 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213247 5.378388 12.028471 39 1 0 0.553339 6.244532 14.222633 40 1 0 0.579271 10.239667 12.664843 41 1 0 1.240747 9.359624 10.446700 42 1 0 4.764464 8.531448 5.012100 43 1 0 5.076205 6.831553 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328705 14.554882 11.565240 11.689669 11.570505 11 C 7.256603 5.070596 4.619105 4.568129 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887392 4.827540 25 C 3.984971 9.724765 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174671 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750805 12.172619 9.283896 9.111701 9.004500 29 C 6.299867 11.235609 8.081773 8.380195 8.300454 30 C 4.993849 9.984202 6.884046 6.999969 6.936078 31 C 8.173381 13.478328 10.525550 10.534347 10.419829 32 H 8.281715 5.305500 5.159197 5.577372 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123841 7.666864 5.200233 5.055205 38 H 4.384648 10.836990 8.801004 7.132856 7.007041 39 H 6.735512 12.825416 10.453321 9.408152 9.270495 40 H 7.131293 11.588973 8.213123 9.008437 8.941280 41 H 4.941493 9.312373 5.944392 6.565592 6.533772 42 H 4.923965 6.213949 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547985 12.852854 17 C 4.704427 4.245034 4.375070 6.593155 13.642999 18 C 5.412906 4.433613 4.861374 6.833118 13.613075 19 C 5.455849 3.959128 4.426220 6.114045 12.849008 20 C 4.903103 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750607 24 C 8.871695 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310488 10.463335 9.483642 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085427 35 H 6.223932 5.331305 5.868820 7.741074 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178162 10.536901 9.464314 4.064020 5.616910 39 H 13.433988 12.586096 11.606017 5.807212 3.477360 40 H 12.605831 11.144100 10.552582 4.838316 3.483999 41 H 10.139408 8.736996 8.110057 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207490 27 C 12.719244 11.381329 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971823 10.977871 8.723329 7.906395 8.531138 30 C 10.634783 9.607634 7.385550 6.537023 7.205311 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774477 38 H 11.460146 9.911738 8.189023 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502795 9.173391 8.396888 8.898933 41 H 9.905711 9.042255 6.747597 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065110 5.450816 4.267667 23 C 6.403465 7.596334 8.192028 7.743261 6.631948 24 C 6.511743 7.600303 7.965223 7.351660 6.274730 25 C 7.810265 8.809572 9.052886 8.381137 7.380231 26 C 8.931501 9.966719 10.302772 9.698632 8.690245 27 C 10.150832 11.123116 11.367455 10.721519 9.768431 28 C 10.383601 11.254677 11.328241 10.592522 9.718878 29 C 9.442444 10.249571 10.209095 9.404613 8.571378 30 C 8.121502 8.986282 9.014955 8.226900 7.325933 31 C 11.740395 12.563292 12.574895 11.821209 10.999288 32 H 4.678244 4.772807 4.967121 4.919567 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125502 8.748518 7.655329 38 H 8.976643 10.080063 10.554176 10.035352 8.985730 39 H 11.031991 12.028190 12.332367 11.727560 10.764008 40 H 9.854999 10.564303 10.383394 9.518028 8.774139 41 H 7.452842 8.249851 8.165870 7.306589 6.442619 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772070 34 H 3.866933 4.577224 6.213447 6.550996 7.915313 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110158 5.919049 7.109614 43 H 2.833096 3.577475 5.319549 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820177 11.500742 33 H 9.647418 10.996073 11.533885 10.819149 9.446572 34 H 8.922532 10.197906 10.571143 9.742735 8.401230 35 H 11.125458 12.142501 12.048394 10.912612 9.775017 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565324 8.549969 7.267211 43 H 7.827239 9.079439 9.443454 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960929 3.559166 0.000000 35 H 13.250287 5.575900 7.023543 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956358 10.033144 38 H 4.568981 12.464720 9.390097 8.838489 11.407164 39 H 2.663520 14.570505 11.726211 11.011590 13.108750 40 H 2.667009 13.134244 11.431819 10.255643 11.027613 41 H 4.587230 10.723899 8.990735 7.845947 8.912953 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472449 10.382556 8.888100 43 H 3.386476 6.145432 7.774570 9.896364 9.167226 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794875 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428837526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076344530 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1937 1796. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000572 -0.000000059 -0.000000133 2 9 -0.000000918 0.000001071 0.000000335 3 9 0.000000466 -0.000000170 0.000000020 4 8 -0.000000819 -0.000000069 -0.000000194 5 1 -0.000000878 0.000000206 -0.000000071 6 7 -0.000001239 -0.000000487 -0.000000497 7 7 -0.000000471 -0.000000565 -0.000000358 8 7 -0.000000622 -0.000000576 -0.000000424 9 7 0.000000315 -0.000000023 0.000000039 10 7 0.000001891 0.000000178 0.000000461 11 6 -0.000000852 -0.000000519 -0.000000425 12 6 -0.000001138 -0.000000551 -0.000000473 13 6 -0.000000351 -0.000000585 -0.000000360 14 6 -0.000000354 -0.000000171 -0.000000165 15 6 -0.000000270 0.000000180 0.000000060 16 6 -0.000000622 0.000000490 0.000000137 17 6 -0.000000552 0.000000786 0.000000284 18 6 -0.000000128 0.000000813 0.000000358 19 6 0.000000208 0.000000519 0.000000270 20 6 0.000000176 0.000000178 0.000000138 21 6 0.000000005 -0.000000091 -0.000000079 22 6 -0.000000069 -0.000000119 -0.000000037 23 6 -0.000000281 -0.000000034 -0.000000080 24 6 0.000000218 -0.000000033 0.000000040 25 6 0.000000545 0.000000026 0.000000117 26 6 0.000000439 0.000000012 0.000000104 27 6 0.000000772 0.000000062 0.000000179 28 6 0.000001245 0.000000112 0.000000310 29 6 0.000001375 0.000000102 0.000000339 30 6 0.000001022 0.000000078 0.000000239 31 6 0.000001609 0.000000127 0.000000350 32 1 -0.000000819 -0.000000478 -0.000000391 33 1 -0.000001331 -0.000000556 -0.000000540 34 1 -0.000000983 0.000000507 0.000000046 35 1 -0.000000065 0.000001068 0.000000510 36 1 0.000000367 -0.000000140 0.000000005 37 1 -0.000000460 0.000000000 -0.000000107 38 1 0.000000075 -0.000000014 0.000000009 39 1 0.000000695 0.000000052 0.000000156 40 1 0.000001726 0.000000140 0.000000405 41 1 0.000001109 0.000000072 0.000000257 42 1 0.000000007 -0.000000710 -0.000000340 43 1 -0.000000468 -0.000000830 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 89 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -5.00D-12 DEPred=-5.48D-12 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00392 0.00553 0.00680 0.01105 Eigenvalues --- 0.01195 0.01439 0.01524 0.01613 0.01820 Eigenvalues --- 0.01842 0.01878 0.01969 0.02087 0.02120 Eigenvalues --- 0.02122 0.02144 0.02182 0.02189 0.02198 Eigenvalues --- 0.02228 0.02232 0.02255 0.02260 0.02300 Eigenvalues --- 0.02307 0.02360 0.02431 0.02507 0.02520 Eigenvalues --- 0.02592 0.03513 0.04408 0.05403 0.05482 Eigenvalues --- 0.05633 0.06215 0.06372 0.07236 0.07490 Eigenvalues --- 0.08110 0.08166 0.09300 0.12780 0.13166 Eigenvalues --- 0.15352 0.15691 0.15829 0.15885 0.15985 Eigenvalues --- 0.16002 0.16003 0.16009 0.16029 0.16117 Eigenvalues --- 0.16223 0.16552 0.19622 0.21517 0.22039 Eigenvalues --- 0.22843 0.23077 0.23323 0.23395 0.23655 Eigenvalues --- 0.23915 0.24346 0.24785 0.24901 0.24937 Eigenvalues --- 0.25072 0.25621 0.25857 0.26216 0.26505 Eigenvalues --- 0.27658 0.31458 0.32912 0.34168 0.34684 Eigenvalues --- 0.34931 0.35419 0.35534 0.35798 0.35847 Eigenvalues --- 0.35881 0.35962 0.35984 0.36057 0.36222 Eigenvalues --- 0.36462 0.36532 0.37102 0.38658 0.39700 Eigenvalues --- 0.40481 0.41127 0.41755 0.42517 0.43002 Eigenvalues --- 0.43778 0.44757 0.45231 0.46131 0.46299 Eigenvalues --- 0.46733 0.47254 0.47463 0.47759 0.49324 Eigenvalues --- 0.50240 0.51621 0.52318 0.52792 0.53671 Eigenvalues --- 0.53898 0.54503 0.54606 0.55961 0.57031 Eigenvalues --- 0.60948 0.67700 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.32655757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.95473360D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08190 -0.00000 0.00000 -0.00006 -0.00006 0.08184 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.941760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329647 7.763651 2 9 0 -0.202199 7.355341 1.467772 3 9 0 3.056402 10.102787 4.835385 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058416 6 7 0 4.823088 6.250516 1.485236 7 7 0 4.793580 8.246675 2.542666 8 7 0 4.713247 7.233153 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200846 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718901 6.055222 2.782125 13 6 0 4.478855 7.502951 4.825540 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170712 16 6 0 1.292217 7.347447 3.270810 17 6 0 0.558517 8.047942 2.330411 18 6 0 0.530553 9.442668 2.312193 19 6 0 1.358783 10.109758 3.179678 20 6 0 2.142536 9.441785 4.068036 21 6 0 2.642660 7.810299 6.510543 22 6 0 2.259807 7.094263 7.630109 23 6 0 1.764507 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071130 6.442370 12.153568 27 6 0 0.701843 6.923077 13.395556 28 6 0 0.522759 8.296411 13.582288 29 6 0 0.718289 9.178829 12.516169 30 6 0 1.087163 8.688148 11.278278 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948564 8.130799 0.459507 33 1 0 4.647522 5.110863 3.293015 34 1 0 1.282542 6.268981 3.235242 35 1 0 -0.184774 9.941767 1.667760 36 1 0 2.662063 8.883324 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213127 5.378376 12.028443 39 1 0 0.553222 6.244523 14.222603 40 1 0 0.579388 10.239679 12.664870 41 1 0 1.240862 9.359633 10.446728 42 1 0 4.764455 8.531466 5.012098 43 1 0 5.076211 6.831574 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153183 4.679870 7 N 6.506839 5.187261 3.423375 4.004129 4.627360 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328707 14.554884 11.565235 11.689669 11.570506 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603396 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724765 7.069509 6.342644 6.259059 26 C 4.674702 10.800052 8.419963 7.289485 7.174661 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172620 9.283892 9.111701 9.004501 29 C 6.299868 11.235635 8.081765 8.380196 8.300464 30 C 4.993850 9.984230 6.884038 6.999970 6.936089 31 C 8.173382 13.478329 10.525545 10.534347 10.419830 32 H 8.281714 5.305496 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123841 7.666863 5.200232 5.055205 38 H 4.384649 10.836942 8.801012 7.132857 7.007022 39 H 6.735513 12.825377 10.453324 9.408152 9.270481 40 H 7.131295 11.589016 8.213111 9.008437 8.941296 41 H 4.941495 9.312426 5.944379 6.565594 6.533793 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542092 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352620 13 C 3.583954 2.421506 1.437730 4.704420 12.134278 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105921 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245032 4.375069 6.593155 13.642999 18 C 5.412906 4.433612 4.861374 6.833118 13.613073 19 C 5.455849 3.959127 4.426220 6.114044 12.849005 20 C 4.903103 3.283759 3.448182 5.019284 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846359 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128722 10.814235 10.111894 4.202457 3.503208 30 C 10.761174 9.499650 8.764407 2.821169 4.821624 31 C 14.401589 13.182323 12.410779 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106390 34 H 3.949472 4.088804 3.569096 5.754419 13.085429 35 H 6.223932 5.331304 5.868821 7.741074 14.256656 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242545 8.881200 7.718652 3.332259 7.688041 38 H 11.178178 10.536923 9.464339 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477360 40 H 12.605818 11.144079 10.552561 4.838312 3.483999 41 H 10.139393 8.736972 8.110031 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236683 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998101 26 C 11.465743 10.063800 8.150915 7.278059 8.207483 27 C 12.719250 11.381337 9.383349 8.532277 9.396846 28 C 12.955013 11.801443 9.641623 8.811632 9.543717 29 C 11.971813 10.977861 8.723314 7.906392 8.531144 30 C 10.634774 9.607624 7.385533 6.537020 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472689 3.777320 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987078 6.583046 5.670556 6.774476 38 H 11.460163 9.911759 8.189054 7.324073 8.347381 39 H 13.599888 12.176751 10.261532 9.419157 10.328389 40 H 12.340579 11.502778 9.173365 8.396882 8.898944 41 H 9.905694 9.042236 6.747564 5.921353 6.465544 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267666 23 C 6.403465 7.596333 8.192027 7.743259 6.631947 24 C 6.511743 7.600302 7.965222 7.351658 6.274729 25 C 7.810265 8.809571 9.052884 8.381135 7.380230 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150818 11.123097 11.367436 10.721505 9.768424 28 C 10.383601 11.254677 11.328239 10.592519 9.718875 29 C 9.442459 10.249591 10.209112 9.404623 8.571381 30 C 8.121519 8.986304 9.014975 8.226911 7.325938 31 C 11.740395 12.563292 12.574893 11.821205 10.999285 32 H 4.678241 4.772804 4.967119 4.919566 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125501 8.748517 7.655328 38 H 8.976616 10.080026 10.554140 10.035329 8.985720 39 H 11.031969 12.028158 12.332336 11.727539 10.763997 40 H 9.855024 10.564337 10.383426 9.518047 8.774145 41 H 7.452874 8.249894 8.165911 7.306615 6.442630 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116276 8.855917 9.879657 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142068 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647429 10.996083 11.533886 10.819140 9.446563 34 H 8.922517 10.197893 10.571145 9.742752 8.401248 35 H 11.125432 12.142477 12.048392 10.912633 9.775041 36 H 6.239739 7.306053 7.292039 6.200284 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863347 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453787 9.565322 8.549949 7.267189 43 H 7.827263 9.079459 9.443453 8.635697 7.310712 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250285 5.575898 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377574 6.956359 10.033144 38 H 4.568980 12.464734 9.390119 8.838460 11.407120 39 H 2.663520 14.570515 11.726226 11.011567 13.108712 40 H 2.667009 13.134229 11.431804 10.255670 11.027653 41 H 4.587230 10.723884 8.990717 7.845980 8.913002 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288180 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679642 7.083293 8.472485 10.382582 8.888065 43 H 3.386476 6.145430 7.774615 9.896396 9.167191 41 42 43 41 H 0.000000 42 H 6.529684 0.000000 43 H 6.794831 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429630959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077137945 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2851 2704. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1950. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2862 2668. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000593 -0.000000109 -0.000000203 2 9 -0.000000887 0.000001119 0.000000389 3 9 0.000000473 -0.000000138 0.000000017 4 8 -0.000000860 -0.000000110 -0.000000200 5 1 -0.000000825 0.000000227 -0.000000068 6 7 -0.000001320 -0.000000517 -0.000000464 7 7 -0.000000446 -0.000000548 -0.000000368 8 7 -0.000000697 -0.000000587 -0.000000374 9 7 0.000000319 -0.000000058 0.000000036 10 7 0.000001881 0.000000176 0.000000465 11 6 -0.000000804 -0.000000506 -0.000000417 12 6 -0.000001050 -0.000000562 -0.000000536 13 6 -0.000000347 -0.000000615 -0.000000383 14 6 -0.000000282 -0.000000183 -0.000000112 15 6 -0.000000316 0.000000269 0.000000017 16 6 -0.000000671 0.000000493 0.000000110 17 6 -0.000000577 0.000000714 0.000000229 18 6 -0.000000106 0.000000823 0.000000373 19 6 0.000000263 0.000000465 0.000000315 20 6 0.000000115 0.000000203 0.000000092 21 6 -0.000000004 -0.000000129 -0.000000037 22 6 -0.000000031 -0.000000021 -0.000000051 23 6 -0.000000283 -0.000000014 -0.000000011 24 6 0.000000174 -0.000000019 -0.000000010 25 6 0.000000565 0.000000012 0.000000127 26 6 0.000000444 0.000000015 0.000000123 27 6 0.000000806 0.000000044 0.000000187 28 6 0.000001237 0.000000116 0.000000313 29 6 0.000001347 0.000000098 0.000000292 30 6 0.000001001 0.000000097 0.000000250 31 6 0.000001616 0.000000137 0.000000372 32 1 -0.000000823 -0.000000476 -0.000000386 33 1 -0.000001340 -0.000000549 -0.000000537 34 1 -0.000000975 0.000000517 0.000000051 35 1 -0.000000065 0.000001067 0.000000504 36 1 0.000000380 -0.000000149 -0.000000006 37 1 -0.000000468 -0.000000011 -0.000000088 38 1 0.000000106 -0.000000015 0.000000011 39 1 0.000000708 0.000000059 0.000000160 40 1 0.000001712 0.000000132 0.000000405 41 1 0.000001089 0.000000061 0.000000250 42 1 0.000000005 -0.000000714 -0.000000341 43 1 -0.000000472 -0.000000814 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 Search for a local minimum. Step number 90 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 2.23D-11 DEPred=-6.94D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00113 0.00339 0.00552 0.00662 0.01096 Eigenvalues --- 0.01192 0.01436 0.01528 0.01612 0.01830 Eigenvalues --- 0.01843 0.01878 0.01970 0.02086 0.02121 Eigenvalues --- 0.02122 0.02147 0.02182 0.02189 0.02200 Eigenvalues --- 0.02228 0.02233 0.02255 0.02259 0.02306 Eigenvalues --- 0.02307 0.02360 0.02431 0.02507 0.02520 Eigenvalues --- 0.02593 0.03515 0.04411 0.05400 0.05486 Eigenvalues --- 0.05624 0.06168 0.06364 0.07216 0.07446 Eigenvalues --- 0.08108 0.08158 0.09298 0.12777 0.13165 Eigenvalues --- 0.15265 0.15690 0.15826 0.15884 0.15984 Eigenvalues --- 0.16000 0.16003 0.16009 0.16029 0.16112 Eigenvalues --- 0.16220 0.16495 0.19544 0.21483 0.22038 Eigenvalues --- 0.22850 0.23077 0.23320 0.23399 0.23655 Eigenvalues --- 0.23916 0.24350 0.24786 0.24900 0.24935 Eigenvalues --- 0.25072 0.25621 0.25858 0.26218 0.26551 Eigenvalues --- 0.27652 0.31415 0.32943 0.34181 0.34676 Eigenvalues --- 0.34928 0.35418 0.35535 0.35799 0.35850 Eigenvalues --- 0.35882 0.35962 0.35981 0.36056 0.36217 Eigenvalues --- 0.36459 0.36530 0.37059 0.38644 0.39703 Eigenvalues --- 0.40441 0.41151 0.41747 0.42528 0.43003 Eigenvalues --- 0.43766 0.44744 0.45231 0.46137 0.46294 Eigenvalues --- 0.46747 0.47252 0.47462 0.47764 0.49302 Eigenvalues --- 0.50284 0.51598 0.52318 0.52779 0.53642 Eigenvalues --- 0.53866 0.54445 0.54608 0.55952 0.57029 Eigenvalues --- 0.60924 0.67691 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.10140464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12873062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00006 0.00006 -3.05946 D80 0.08184 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09466 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.106321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329647 7.763647 2 9 0 -0.202192 7.355373 1.467761 3 9 0 3.056421 10.102786 4.835389 4 8 0 2.796145 5.892594 5.092503 5 1 0 1.848801 5.714518 5.058412 6 7 0 4.823080 6.250501 1.485239 7 7 0 4.793589 8.246659 2.542671 8 7 0 4.713245 7.233137 3.432943 9 7 0 1.924706 7.702227 8.771195 10 7 0 -0.168753 9.200840 15.905146 11 6 0 4.861754 7.604471 1.395136 12 6 0 4.718889 6.055207 2.782127 13 6 0 4.478852 7.502936 4.825544 14 6 0 2.993704 7.285385 5.184841 15 6 0 2.087087 8.056263 4.170710 16 6 0 1.292217 7.347463 3.270804 17 6 0 0.558527 8.047965 2.330403 18 6 0 0.530576 9.442692 2.312186 19 6 0 1.358809 10.109773 3.179675 20 6 0 2.142553 9.441793 4.068036 21 6 0 2.642657 7.810297 6.510543 22 6 0 2.259799 7.094263 7.630108 23 6 0 1.764490 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080970 26 6 0 1.071201 6.442376 12.153587 27 6 0 0.701915 6.923081 13.395575 28 6 0 0.522761 8.296408 13.582291 29 6 0 0.718220 9.178822 12.516155 30 6 0 1.087093 8.688142 11.278262 31 6 0 0.141124 8.796491 14.864438 32 1 0 4.948577 8.130785 0.459512 33 1 0 4.647500 5.110848 3.293016 34 1 0 1.282534 6.268997 3.235235 35 1 0 -0.184743 9.941798 1.667750 36 1 0 2.662068 8.883322 6.635870 37 1 0 1.583597 4.618167 9.986170 38 1 0 1.213257 5.378388 12.028474 39 1 0 0.553350 6.244531 14.222636 40 1 0 0.579266 10.239666 12.664844 41 1 0 1.240740 9.359623 10.446700 42 1 0 4.764460 8.531448 5.012103 43 1 0 5.076200 6.831553 5.439863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046835 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758954 4.448792 4.556860 0.964538 0.000000 6 N 6.854912 5.145328 5.402285 4.153182 4.679870 7 N 6.506837 5.187259 3.423378 4.004129 4.627361 8 N 5.342675 5.295130 3.598167 2.868182 3.626761 9 N 2.595683 7.614732 4.747002 4.191295 4.212067 10 N 9.328705 14.554895 11.565240 11.689669 11.570506 11 C 7.256601 5.070589 4.619107 4.568127 5.105821 12 C 5.615687 5.256903 4.833485 3.010187 3.678987 13 C 4.290971 5.762695 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456406 2.515664 16 C 5.013669 2.341855 3.626588 2.774352 2.484318 17 C 6.301081 1.342583 4.091053 4.157133 3.814684 18 C 7.037330 2.367890 3.630725 5.046400 4.814431 19 C 6.679939 3.599180 2.371354 4.848654 4.804999 20 C 5.529462 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869293 2.389975 2.670428 22 C 1.769911 6.641092 4.182854 2.858516 2.947242 23 C 1.690541 8.364385 6.603397 4.428986 4.329054 24 C 2.555285 8.505845 6.071005 4.887391 4.827541 25 C 3.984971 9.724776 7.069510 6.342644 6.259061 26 C 4.674701 10.800091 8.419959 7.289485 7.174674 27 C 6.049220 11.969839 9.430323 8.624889 8.502015 28 C 6.750804 12.172631 9.283896 9.111701 9.004501 29 C 6.299867 11.235619 8.081773 8.380195 8.300454 30 C 4.993849 9.984211 6.884046 6.999969 6.936078 31 C 8.173380 13.478340 10.525549 10.534347 10.419830 32 H 8.281712 5.305492 5.159200 5.577370 6.049531 33 H 5.087056 5.647031 5.461675 2.697554 3.363593 34 H 4.720891 2.551193 4.517201 2.425313 1.987984 35 H 8.016449 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123850 7.666864 5.200233 5.055208 38 H 4.384648 10.837003 8.801003 7.132856 7.007044 39 H 6.735512 12.825431 10.453320 9.408152 9.270497 40 H 7.131293 11.588982 8.213123 9.008437 8.941280 41 H 4.941493 9.312380 5.944392 6.565592 6.533772 42 H 4.923962 6.213948 2.327602 3.293065 4.054418 43 H 3.969365 6.626719 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040937 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704417 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616943 12.003993 16 C 4.105918 3.687592 3.426776 5.547990 12.852861 17 C 4.704422 4.245031 4.375068 6.593161 13.643010 18 C 5.412903 4.433610 4.861373 6.833125 13.613086 19 C 5.455847 3.959126 4.426219 6.114050 12.849016 20 C 4.903102 3.283760 3.448182 5.019287 12.063058 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501368 7.970774 6.863667 2.299955 7.750607 24 C 8.871692 7.989648 7.031736 1.340901 6.842422 25 C 10.289099 9.285015 8.389390 2.432669 5.374358 26 C 11.310485 10.463332 9.483639 3.708945 4.818798 27 C 12.621112 11.673868 10.744344 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111906 4.202459 3.503208 30 C 10.761180 9.499662 8.764419 2.821172 4.821624 31 C 14.401588 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949468 4.088802 3.569095 5.754423 13.085434 35 H 6.223927 5.331301 5.868819 7.741083 14.256672 36 H 6.175007 4.658648 4.145983 2.549177 9.697105 37 H 9.242543 8.881199 7.718650 3.332259 7.688036 38 H 11.178158 10.536898 9.464310 4.064020 5.616910 39 H 13.433984 12.586093 11.606013 5.807212 3.477360 40 H 12.605831 11.144101 10.552582 4.838317 3.483999 41 H 10.139408 8.736996 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976772 43 H 4.005090 3.236683 2.078637 4.667736 11.943416 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543402 0.000000 15 C 3.950533 3.585913 2.540771 1.563544 0.000000 16 C 4.040517 3.694701 3.549088 2.561728 1.394291 17 C 4.425966 4.635057 4.678860 3.828764 2.392340 18 C 4.793657 5.407205 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393625 20 C 4.232518 4.445226 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417432 22 C 6.775350 5.534408 3.599554 2.560170 3.594816 23 C 8.822358 7.251930 5.671772 4.726471 5.816653 24 C 8.984421 7.652577 5.718218 4.781010 5.730815 25 C 10.335720 9.076469 7.034693 6.144088 6.998106 26 C 11.465733 10.063786 8.150895 7.278056 8.207495 27 C 12.719241 11.381325 9.383332 8.532274 9.396857 28 C 12.955014 11.801440 9.641622 8.811633 9.543722 29 C 11.971822 10.977869 8.723328 7.906395 8.531142 30 C 10.634783 9.607632 7.385548 6.537023 7.205314 31 C 14.322268 13.208058 11.012201 10.203688 10.894518 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240316 3.472687 3.777319 2.786057 2.171806 35 H 5.568173 6.355551 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663014 37 H 9.667999 7.987076 6.583044 5.670557 6.774480 38 H 11.460142 9.911734 8.189018 7.324065 8.347397 39 H 13.599874 12.176732 10.261506 9.419153 10.328405 40 H 12.340595 11.502794 9.173390 8.396888 8.898937 41 H 9.905712 9.042254 6.747596 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540313 4.676928 4.975118 4.246238 2.979551 22 C 4.472567 5.647189 6.065115 5.450820 4.267669 23 C 6.403471 7.596342 8.192036 7.743266 6.631951 24 C 6.511749 7.600311 7.965231 7.351665 6.274733 25 C 7.810272 8.809580 9.052895 8.381143 7.380235 26 C 8.931509 9.966729 10.302783 9.698640 8.690249 27 C 10.150839 11.123127 11.367466 10.721526 9.768435 28 C 10.383608 11.254687 11.328251 10.592529 9.718882 29 C 9.442450 10.249580 10.209104 9.404620 8.571382 30 C 8.121508 8.986290 9.014964 8.226906 7.325937 31 C 11.740402 12.563302 12.574906 11.821216 10.999292 32 H 4.678239 4.772800 4.967115 4.919564 4.755414 33 H 4.032476 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944493 4.864129 4.852874 3.892036 2.678723 37 H 7.254661 8.451335 9.125509 8.748523 7.655332 38 H 8.976652 10.080074 10.554187 10.035359 8.985734 39 H 11.032000 12.028201 12.332379 11.727568 10.764012 40 H 9.855005 10.564310 10.383403 9.518035 8.774142 41 H 7.452847 8.249857 8.165877 7.306594 6.442622 42 H 4.060839 5.011501 5.103498 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952761 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727958 9.833635 9.944387 11.271181 33 H 4.653913 5.333424 6.746651 7.322649 8.772067 34 H 3.866935 4.577228 6.213453 6.551002 7.915320 35 H 5.999177 7.045136 9.116287 8.855928 9.879671 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897791 6.110155 5.919046 7.109610 43 H 2.833095 3.577471 5.319543 5.504423 6.824485 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500741 33 H 9.647414 10.996069 11.533882 10.819147 9.446570 34 H 8.922540 10.197914 10.571150 9.742741 8.401235 35 H 11.125471 12.142515 12.048408 10.912624 9.775027 36 H 6.239734 7.306050 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306935 9.453767 9.565321 8.549967 7.267209 43 H 7.827232 9.079432 9.443449 8.635714 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955309 4.960923 3.559163 0.000000 35 H 13.250301 5.575892 7.023541 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822964 37 H 6.583055 10.696672 7.377571 6.956365 10.033154 38 H 4.568981 12.464717 9.390092 8.838497 11.407178 39 H 2.663520 14.570503 11.726206 11.011599 13.108765 40 H 2.667009 13.134244 11.431818 10.255648 11.027624 41 H 4.587230 10.723899 8.990734 7.845951 8.912962 42 H 10.886413 4.573895 3.830071 4.516609 6.137458 43 H 10.818436 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288180 0.000000 41 H 4.095054 4.776091 4.284039 4.943076 2.476325 42 H 2.679643 7.083291 8.472443 10.382551 8.888099 43 H 3.386476 6.145426 7.774561 9.896356 9.167224 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794874 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428269773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075776746 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000058 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 773. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2313 1523. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000553 -0.000000135 -0.000000142 2 9 -0.000000877 0.000001103 0.000000372 3 9 0.000000494 -0.000000179 0.000000043 4 8 -0.000000911 -0.000000180 -0.000000171 5 1 -0.000000778 0.000000221 -0.000000066 6 7 -0.000001240 -0.000000518 -0.000000460 7 7 -0.000000486 -0.000000550 -0.000000406 8 7 -0.000000656 -0.000000614 -0.000000389 9 7 0.000000337 -0.000000074 -0.000000039 10 7 0.000001881 0.000000182 0.000000473 11 6 -0.000000826 -0.000000457 -0.000000427 12 6 -0.000001139 -0.000000581 -0.000000533 13 6 -0.000000404 -0.000000627 -0.000000354 14 6 -0.000000196 -0.000000074 -0.000000190 15 6 -0.000000294 0.000000157 0.000000120 16 6 -0.000000635 0.000000530 0.000000107 17 6 -0.000000603 0.000000694 0.000000214 18 6 -0.000000108 0.000000855 0.000000396 19 6 0.000000245 0.000000526 0.000000271 20 6 0.000000109 0.000000198 0.000000096 21 6 -0.000000042 -0.000000105 -0.000000111 22 6 -0.000000122 0.000000007 0.000000041 23 6 -0.000000293 0.000000022 -0.000000071 24 6 0.000000216 -0.000000057 0.000000069 25 6 0.000000545 0.000000009 0.000000119 26 6 0.000000459 0.000000001 0.000000054 27 6 0.000000776 -0.000000001 0.000000192 28 6 0.000001244 0.000000108 0.000000293 29 6 0.000001381 0.000000156 0.000000275 30 6 0.000001021 0.000000066 0.000000232 31 6 0.000001604 0.000000146 0.000000413 32 1 -0.000000820 -0.000000479 -0.000000382 33 1 -0.000001336 -0.000000534 -0.000000525 34 1 -0.000000988 0.000000511 0.000000053 35 1 -0.000000073 0.000001053 0.000000518 36 1 0.000000384 -0.000000134 -0.000000005 37 1 -0.000000459 0.000000002 -0.000000116 38 1 0.000000074 0.000000001 0.000000021 39 1 0.000000696 0.000000053 0.000000160 40 1 0.000001723 0.000000140 0.000000410 41 1 0.000001104 0.000000068 0.000000268 42 1 0.000000011 -0.000000701 -0.000000338 43 1 -0.000000465 -0.000000808 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 Search for a local minimum. Step number 91 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -2.36D-11 DEPred=-1.11D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00095 0.00351 0.00543 0.00669 0.01106 Eigenvalues --- 0.01193 0.01438 0.01529 0.01612 0.01829 Eigenvalues --- 0.01843 0.01878 0.01976 0.02088 0.02121 Eigenvalues --- 0.02123 0.02143 0.02182 0.02189 0.02200 Eigenvalues --- 0.02228 0.02233 0.02255 0.02260 0.02304 Eigenvalues --- 0.02307 0.02361 0.02433 0.02506 0.02521 Eigenvalues --- 0.02590 0.03537 0.04414 0.05410 0.05484 Eigenvalues --- 0.05628 0.06201 0.06366 0.07227 0.07454 Eigenvalues --- 0.08111 0.08163 0.09302 0.12777 0.13164 Eigenvalues --- 0.15343 0.15681 0.15840 0.15890 0.15985 Eigenvalues --- 0.16001 0.16002 0.16008 0.16030 0.16116 Eigenvalues --- 0.16218 0.16526 0.19557 0.21555 0.22038 Eigenvalues --- 0.22870 0.23084 0.23323 0.23416 0.23658 Eigenvalues --- 0.23920 0.24349 0.24796 0.24905 0.24935 Eigenvalues --- 0.25073 0.25631 0.25858 0.26219 0.26588 Eigenvalues --- 0.27661 0.31489 0.32971 0.34187 0.34657 Eigenvalues --- 0.34925 0.35420 0.35541 0.35805 0.35854 Eigenvalues --- 0.35882 0.35963 0.35982 0.36057 0.36218 Eigenvalues --- 0.36459 0.36530 0.37062 0.38718 0.39738 Eigenvalues --- 0.40542 0.41151 0.41763 0.42521 0.43005 Eigenvalues --- 0.43754 0.44763 0.45241 0.46140 0.46325 Eigenvalues --- 0.46761 0.47253 0.47502 0.47773 0.49295 Eigenvalues --- 0.50291 0.51616 0.52319 0.52781 0.53735 Eigenvalues --- 0.53892 0.54467 0.54608 0.55942 0.57036 Eigenvalues --- 0.60926 0.67590 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.58493228D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.49253643D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00004 -0.00004 -3.05949 D80 0.08191 -0.00000 0.00000 -0.00004 -0.00004 0.08187 D81 0.09466 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04716 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.058686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329646 7.763649 2 9 0 -0.202205 7.355355 1.467780 3 9 0 3.056417 10.102784 4.835385 4 8 0 2.796162 5.892593 5.092505 5 1 0 1.848819 5.714511 5.058417 6 7 0 4.823083 6.250511 1.485232 7 7 0 4.793583 8.246669 2.542664 8 7 0 4.713247 7.233147 3.432937 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168763 9.200845 15.905139 11 6 0 4.861749 7.604481 1.395129 12 6 0 4.718896 6.055216 2.782121 13 6 0 4.478859 7.502944 4.825539 14 6 0 2.993714 7.285385 5.184842 15 6 0 2.087087 8.056257 4.170715 16 6 0 1.292215 7.347453 3.270814 17 6 0 0.558517 8.047951 2.330417 18 6 0 0.530558 9.442678 2.312200 19 6 0 1.358794 10.109764 3.179683 20 6 0 2.142546 9.441787 4.068039 21 6 0 2.642665 7.810297 6.510543 22 6 0 2.259808 7.094262 7.630108 23 6 0 1.764501 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071156 6.442373 12.153574 27 6 0 0.701867 6.923080 13.395561 28 6 0 0.522756 8.296410 13.582286 29 6 0 0.718259 9.178827 12.516161 30 6 0 1.087134 8.688146 11.278269 31 6 0 0.141116 8.796495 14.864432 32 1 0 4.948566 8.130795 0.459506 33 1 0 4.647513 5.110857 3.293010 34 1 0 1.282535 6.268987 3.235246 35 1 0 -0.184768 9.941780 1.667770 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213176 5.378382 12.028454 39 1 0 0.553267 6.244527 14.222614 40 1 0 0.579337 10.239675 12.664857 41 1 0 1.240814 9.359629 10.446715 42 1 0 4.764462 8.531457 5.012097 43 1 0 5.076212 6.831564 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145338 5.402281 4.153183 4.679871 7 N 6.506840 5.187265 3.423373 4.004130 4.627361 8 N 5.342679 5.295134 3.598162 2.868182 3.626760 9 N 2.595683 7.614719 4.747002 4.191295 4.212064 10 N 9.328706 14.554872 11.565238 11.689669 11.570503 11 C 7.256605 5.070599 4.619102 4.568129 5.105822 12 C 5.615692 5.256909 4.833481 3.010187 3.678987 13 C 4.290976 5.762697 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515664 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814684 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641082 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329049 24 C 2.555285 8.505828 6.071005 4.887392 4.827538 25 C 3.984971 9.724757 7.069511 6.342644 6.259057 26 C 4.674702 10.800055 8.419962 7.289485 7.174663 27 C 6.049220 11.969802 9.430325 8.624889 8.502006 28 C 6.750805 12.172609 9.283895 9.111701 9.004498 29 C 6.299868 11.235614 8.081769 8.380196 8.300457 30 C 4.993850 9.984209 6.884042 6.999970 6.936082 31 C 8.173381 13.478318 10.525548 10.534347 10.419828 32 H 8.281716 5.305503 5.159195 5.577372 6.049533 33 H 5.087062 5.647035 5.461671 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425315 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123834 7.666864 5.200232 5.055203 38 H 4.384649 10.836954 8.801009 7.132857 7.007028 39 H 6.735512 12.825384 10.453324 9.408152 9.270484 40 H 7.131294 11.588988 8.213117 9.008437 8.941287 41 H 4.941494 9.312395 5.944385 6.565593 6.533783 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616937 12.003985 16 C 4.105924 3.687597 3.426779 5.547981 12.852848 17 C 4.704429 4.245036 4.375071 6.593149 13.642991 18 C 5.412908 4.433614 4.861375 6.833113 13.613065 19 C 5.455849 3.959128 4.426220 6.114041 12.849001 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695692 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871696 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310494 10.463342 9.483652 3.708946 4.818798 27 C 12.621121 11.673876 10.744356 4.846358 3.499171 28 C 13.000663 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814241 10.111902 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949477 4.088808 3.569099 5.754414 13.085422 35 H 6.223934 5.331306 5.868822 7.741068 14.256645 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881202 7.718654 3.332259 7.688039 38 H 11.178173 10.536916 9.464331 4.064023 5.616910 39 H 13.433996 12.586106 11.606030 5.807213 3.477361 40 H 12.605824 11.144089 10.552572 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783579 11.976776 43 H 4.005090 3.236683 2.078638 4.667744 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694705 3.549091 2.561728 1.394291 17 C 4.425973 4.635061 4.678862 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534412 3.599558 2.560170 3.594812 23 C 8.822362 7.251936 5.671778 4.726471 5.816646 24 C 8.984424 7.652583 5.718223 4.781010 5.730808 25 C 10.335723 9.076474 7.034699 6.144088 6.998099 26 C 11.465742 10.063798 8.150911 7.278058 8.207483 27 C 12.719249 11.381336 9.383346 8.532276 9.396846 28 C 12.955015 11.801445 9.641627 8.811633 9.543714 29 C 11.971818 10.977867 8.723323 7.906393 8.531138 30 C 10.634778 9.607630 7.385542 6.537021 7.205312 31 C 14.322269 13.208063 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240324 3.472693 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870562 36 H 5.825750 5.203852 2.912636 2.183774 2.663011 37 H 9.668003 7.987081 6.583049 5.670556 6.774474 38 H 11.460157 9.911753 8.189044 7.324070 8.347383 39 H 13.599885 12.176748 10.261526 9.419155 10.328390 40 H 12.340586 11.502787 9.173378 8.396884 8.898936 41 H 9.905702 9.042246 6.747580 5.921356 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246234 2.979548 22 C 4.472559 5.647180 6.065106 5.450813 4.267665 23 C 6.403460 7.596328 8.192023 7.743256 6.631945 24 C 6.511738 7.600297 7.965217 7.351655 6.274727 25 C 7.810260 8.809564 9.052878 8.381131 7.380228 26 C 8.931487 9.966699 10.302753 9.698620 8.690238 27 C 10.150818 11.123098 11.367436 10.721505 9.768424 28 C 10.383595 11.254669 11.328231 10.592515 9.718874 29 C 9.442446 10.249574 10.209097 9.404613 8.571377 30 C 8.121506 8.986287 9.014959 8.226901 7.325933 31 C 11.740389 12.563283 12.574886 11.821201 10.999283 32 H 4.678246 4.772809 4.967122 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254650 8.451322 9.125496 8.748514 7.655327 38 H 8.976622 10.080035 10.554149 10.035335 8.985722 39 H 11.031972 12.028164 12.332341 11.727543 10.763999 40 H 9.855008 10.564314 10.383404 9.518033 8.774140 41 H 7.452855 8.249868 8.165886 7.306599 6.442622 42 H 4.060842 5.011503 5.103500 4.177005 2.931619 43 H 4.391984 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746657 7.322655 8.772074 34 H 3.866932 4.577221 6.213442 6.550991 7.915308 35 H 5.999171 7.045125 9.116271 8.855910 9.879649 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833098 3.577478 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820172 11.500737 33 H 9.647428 10.996082 11.533888 10.819147 9.446569 34 H 8.922517 10.197893 10.571138 9.742739 8.401235 35 H 11.125434 12.142477 12.048383 10.912614 9.775021 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306954 9.453784 9.565326 8.549960 7.267201 43 H 7.827257 9.079456 9.443459 8.635710 7.310726 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955296 4.960932 3.559168 0.000000 35 H 13.250275 5.575903 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505786 5.822959 37 H 6.583058 10.696675 7.377577 6.956354 10.033138 38 H 4.568981 12.464730 9.390113 8.838467 11.407131 39 H 2.663520 14.570512 11.726223 11.011571 13.108718 40 H 2.667009 13.134235 11.431813 10.255653 11.027625 41 H 4.587230 10.723890 8.990727 7.845961 8.912972 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818446 5.148610 2.784522 4.423662 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472472 10.382574 8.888083 43 H 3.386477 6.145435 7.774601 9.896388 9.167210 41 42 43 41 H 0.000000 42 H 6.529705 0.000000 43 H 6.794853 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429900058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077407065 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3172 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2765 96. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 0.000000019 -0.000000099 2 9 -0.000000955 0.000001030 0.000000285 3 9 0.000000527 -0.000000064 0.000000081 4 8 -0.000000863 -0.000000057 -0.000000189 5 1 -0.000000820 0.000000223 -0.000000090 6 7 -0.000001296 -0.000000532 -0.000000485 7 7 -0.000000443 -0.000000536 -0.000000362 8 7 -0.000000646 -0.000000589 -0.000000436 9 7 0.000000357 -0.000000179 -0.000000057 10 7 0.000001903 0.000000168 0.000000443 11 6 -0.000000826 -0.000000507 -0.000000374 12 6 -0.000001083 -0.000000572 -0.000000479 13 6 -0.000000327 -0.000000578 -0.000000305 14 6 -0.000000535 -0.000000131 0.000000049 15 6 -0.000000264 0.000000066 -0.000000013 16 6 -0.000000566 0.000000578 0.000000178 17 6 -0.000000527 0.000000799 0.000000363 18 6 -0.000000284 0.000000430 0.000000180 19 6 0.000000216 0.000001215 0.000000265 20 6 0.000000248 -0.000000248 0.000000248 21 6 -0.000000018 -0.000000219 0.000000103 22 6 0.000000050 0.000000055 -0.000000195 23 6 -0.000000250 -0.000000075 -0.000000135 24 6 0.000000178 0.000000113 -0.000000035 25 6 0.000000563 0.000000022 0.000000147 26 6 0.000000428 0.000000028 0.000000162 27 6 0.000000788 0.000000234 0.000000212 28 6 0.000001242 0.000000110 0.000000334 29 6 0.000001313 -0.000000004 0.000000454 30 6 0.000000999 0.000000103 0.000000266 31 6 0.000001651 0.000000061 0.000000171 32 1 -0.000000818 -0.000000468 -0.000000412 33 1 -0.000001336 -0.000000546 -0.000000548 34 1 -0.000000983 0.000000527 0.000000047 35 1 -0.000000077 0.000001127 0.000000468 36 1 0.000000370 -0.000000262 -0.000000009 37 1 -0.000000460 -0.000000001 -0.000000091 38 1 0.000000110 -0.000000018 0.000000002 39 1 0.000000725 0.000000070 0.000000125 40 1 0.000001714 0.000000099 0.000000383 41 1 0.000001082 0.000000057 0.000000246 42 1 0.000000013 -0.000000731 -0.000000357 43 1 -0.000000475 -0.000000813 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000068 Search for a local minimum. Step number 92 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 6.82D-12 DEPred=-4.06D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00296 0.00538 0.00649 0.01099 Eigenvalues --- 0.01190 0.01433 0.01531 0.01611 0.01842 Eigenvalues --- 0.01849 0.01878 0.01977 0.02087 0.02122 Eigenvalues --- 0.02123 0.02149 0.02182 0.02189 0.02205 Eigenvalues --- 0.02228 0.02233 0.02255 0.02260 0.02307 Eigenvalues --- 0.02319 0.02366 0.02429 0.02506 0.02522 Eigenvalues --- 0.02594 0.03527 0.04423 0.05404 0.05484 Eigenvalues --- 0.05622 0.06154 0.06350 0.07194 0.07424 Eigenvalues --- 0.08108 0.08161 0.09300 0.12772 0.13218 Eigenvalues --- 0.15280 0.15675 0.15832 0.15887 0.15985 Eigenvalues --- 0.16000 0.16003 0.16009 0.16030 0.16119 Eigenvalues --- 0.16220 0.16484 0.19532 0.21506 0.22038 Eigenvalues --- 0.22842 0.23076 0.23321 0.23408 0.23653 Eigenvalues --- 0.23915 0.24333 0.24792 0.24903 0.24937 Eigenvalues --- 0.25075 0.25623 0.25859 0.26220 0.26540 Eigenvalues --- 0.27646 0.31483 0.32910 0.34136 0.34673 Eigenvalues --- 0.34936 0.35416 0.35540 0.35806 0.35861 Eigenvalues --- 0.35884 0.35964 0.35980 0.36061 0.36223 Eigenvalues --- 0.36458 0.36524 0.37150 0.38699 0.39833 Eigenvalues --- 0.40466 0.41253 0.41739 0.42593 0.43007 Eigenvalues --- 0.43754 0.44817 0.45267 0.46136 0.46273 Eigenvalues --- 0.46762 0.47253 0.47501 0.47822 0.49379 Eigenvalues --- 0.50210 0.51515 0.52315 0.52767 0.53888 Eigenvalues --- 0.53902 0.54505 0.54624 0.56018 0.57042 Eigenvalues --- 0.60965 0.67661 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.34254356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33161854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53712 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61350 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97123 A26 1.84492 0.00000 0.00000 0.00001 0.00001 1.84493 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 0.00000 0.00000 0.00001 0.00001 1.27068 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93216 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00001 -0.00001 -0.85435 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07127 0.00000 0.00000 -0.00001 -0.00001 -0.07128 D40 -3.11461 0.00000 0.00000 -0.00001 -0.00001 -3.11462 D41 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 D42 -1.09379 -0.00000 0.00000 -0.00001 -0.00001 -1.09380 D43 -2.20306 -0.00000 0.00000 -0.00001 -0.00001 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00001 -0.00001 1.03677 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02923 0.00000 0.00000 0.00001 0.00001 -3.02923 D47 -1.97922 0.00000 0.00000 0.00002 0.00002 -1.97920 D48 1.18592 0.00000 0.00000 0.00001 0.00001 1.18594 D49 2.20990 0.00000 0.00000 0.00002 0.00002 2.20992 D50 -0.90814 0.00000 0.00000 0.00001 0.00001 -0.90813 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09030 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00001 -0.00001 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00001 0.00001 3.02145 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00001 -0.00001 0.09395 D72 -3.10405 -0.00000 0.00000 -0.00001 -0.00001 -3.10407 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05949 0.00000 0.00000 0.00007 0.00007 -3.05943 D80 0.08187 0.00000 0.00000 0.00007 0.00007 0.08194 D81 0.09462 0.00000 0.00000 0.00007 0.00007 0.09469 D82 -3.04720 0.00000 0.00000 0.00007 0.00007 -3.04713 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01057 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13309 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.872335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230104 5.329649 7.763644 2 9 0 -0.202167 7.355387 1.467723 3 9 0 3.056410 10.102789 4.835395 4 8 0 2.796121 5.892598 5.092501 5 1 0 1.848776 5.714526 5.058403 6 7 0 4.823085 6.250490 1.485253 7 7 0 4.793596 8.246650 2.542681 8 7 0 4.713240 7.233130 3.432955 9 7 0 1.924695 7.702229 8.771195 10 7 0 -0.168730 9.200832 15.905159 11 6 0 4.861767 7.604459 1.395148 12 6 0 4.718883 6.055198 2.782141 13 6 0 4.478838 7.502932 4.825553 14 6 0 2.993685 7.285388 5.184840 15 6 0 2.087081 8.056269 4.170701 16 6 0 1.292221 7.347472 3.270784 17 6 0 0.558543 8.047977 2.330376 18 6 0 0.530596 9.442703 2.312160 19 6 0 1.358819 10.109783 3.179660 20 6 0 2.142550 9.441798 4.068030 21 6 0 2.642636 7.810300 6.510542 22 6 0 2.259782 7.094265 7.630106 23 6 0 1.764483 5.490337 9.380835 24 6 0 1.654682 6.828317 9.751699 25 6 0 1.266121 7.316116 11.080973 26 6 0 1.071241 6.442377 12.153599 27 6 0 0.701960 6.923081 13.395589 28 6 0 0.522773 8.296403 13.582299 29 6 0 0.718193 9.178816 12.516155 30 6 0 1.087062 8.688138 11.278260 31 6 0 0.141142 8.796484 14.864449 32 1 0 4.948599 8.130771 0.459524 33 1 0 4.647485 5.110840 3.293030 34 1 0 1.282536 6.269006 3.235214 35 1 0 -0.184712 9.941812 1.667713 36 1 0 2.662046 8.883325 6.635869 37 1 0 1.583589 4.618168 9.986171 38 1 0 1.213326 5.378393 12.028491 39 1 0 0.553427 6.244532 14.222658 40 1 0 0.579213 10.239657 12.664839 41 1 0 1.240678 9.359618 10.446692 42 1 0 4.764448 8.531443 5.012113 43 1 0 5.076178 6.831547 5.439878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046855 0.000000 3 F 5.660414 5.432104 0.000000 4 O 2.787883 4.926306 4.226057 0.000000 5 H 2.758962 4.448794 4.556858 0.964539 0.000000 6 N 6.854903 5.145315 5.402296 4.153181 4.679869 7 N 6.506830 5.187247 3.423390 4.004129 4.627361 8 N 5.342666 5.295121 3.598175 2.868181 3.626760 9 N 2.595683 7.614758 4.746998 4.191293 4.212072 10 N 9.328704 14.554942 11.565237 11.689667 11.570513 11 C 7.256594 5.070574 4.619119 4.568127 5.105820 12 C 5.615676 5.256892 4.833494 3.010186 3.678986 13 C 4.290961 5.762690 2.963554 2.344349 3.189018 14 C 3.325387 4.902584 2.839682 1.409759 1.947924 15 C 4.512666 3.610814 2.360013 2.456405 2.515663 16 C 5.013684 2.341855 3.626588 2.774351 2.484320 17 C 6.301097 1.342584 4.091053 4.157132 3.814685 18 C 7.037345 2.367890 3.630726 5.046400 4.814432 19 C 6.679950 3.599181 2.371355 4.848654 4.804999 20 C 5.529467 4.075832 1.364147 3.751469 3.867777 21 C 2.809641 5.807742 2.869291 2.389975 2.670429 22 C 1.769910 6.641110 4.182851 2.858514 2.947247 23 C 1.690541 8.364416 6.603393 4.428984 4.329063 24 C 2.555284 8.505877 6.071001 4.887390 4.827549 25 C 3.984970 9.724813 7.069507 6.342642 6.259068 26 C 4.674700 10.800143 8.419953 7.289483 7.174687 27 C 6.049219 11.969892 9.430318 8.624887 8.502027 28 C 6.750803 12.172674 9.283893 9.111699 9.004508 29 C 6.299866 11.235648 8.081773 8.380193 8.300457 30 C 4.993848 9.984236 6.884045 6.999967 6.936080 31 C 8.173379 13.478385 10.525547 10.534345 10.419837 32 H 8.281707 5.305476 5.159213 5.577370 6.049531 33 H 5.087043 5.647022 5.461681 2.697553 3.363592 34 H 4.720907 2.551193 4.517201 2.425312 1.987987 35 H 8.016468 2.594204 4.534865 6.083639 5.788073 36 H 3.753274 6.103117 2.210050 3.368146 3.631954 37 H 2.421530 9.123882 7.666860 5.200231 5.055217 38 H 4.384647 10.837063 8.800994 7.132853 7.007061 39 H 6.735511 12.825493 10.453314 9.408150 9.270512 40 H 7.131292 11.589002 8.213126 9.008435 8.941279 41 H 4.941493 9.312390 5.944395 6.565591 6.533768 42 H 4.923954 6.213942 2.327606 3.293066 4.054419 43 H 3.969348 6.626714 3.891771 2.490172 3.436478 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974533 6.879053 6.040931 0.000000 10 N 15.542086 14.286040 13.537406 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939901 15.440036 12 C 1.315643 2.205761 1.345776 6.810945 14.352608 13 C 3.583954 2.421506 1.437730 4.704409 12.134266 14 C 4.254958 3.338369 2.455341 3.765427 11.339975 15 C 4.237710 3.164161 2.849305 4.616954 12.004008 16 C 4.105909 3.687584 3.426768 5.548009 12.852889 17 C 4.704414 4.245022 4.375061 6.593183 13.643047 18 C 5.412898 4.433605 4.861369 6.833147 13.613125 19 C 5.455850 3.959128 4.426221 6.114066 12.849043 20 C 4.903107 3.283764 3.448185 5.019296 12.063072 21 C 5.695691 4.534418 3.753940 2.374379 9.904352 22 C 6.711311 5.799146 4.863622 1.335660 8.877601 23 C 8.501358 7.970767 6.863656 2.299955 7.750606 24 C 8.871685 7.989642 7.031726 1.340901 6.842421 25 C 10.289092 9.285010 8.389380 2.432669 5.374357 26 C 11.310471 10.463320 9.483621 3.708944 4.818797 27 C 12.621100 11.673856 10.744328 4.846356 3.499170 28 C 13.000652 11.837041 11.031761 5.046300 2.586860 29 C 12.128727 10.814250 10.111904 4.202461 3.503208 30 C 10.761180 9.499665 8.764419 2.821173 4.821624 31 C 14.401582 13.182321 12.410770 6.442530 1.158704 32 H 2.145537 2.092128 3.114874 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643732 14.106373 34 H 3.949455 4.088791 3.569085 5.754441 13.085461 35 H 6.223920 5.331293 5.868813 7.741110 14.256723 36 H 6.175010 4.658652 4.145986 2.549175 9.697105 37 H 9.242532 8.881191 7.718638 3.332259 7.688033 38 H 11.178138 10.536878 9.464285 4.064017 5.616910 39 H 13.433968 12.586078 11.605992 5.807211 3.477360 40 H 12.605834 11.144110 10.552586 4.838318 3.483998 41 H 10.139413 8.737007 8.110064 2.453997 5.639726 42 H 4.200586 2.485970 2.044989 4.783566 11.976760 43 H 4.005090 3.236683 2.078637 4.667720 11.943394 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543402 0.000000 15 C 3.950532 3.585912 2.540770 1.563543 0.000000 16 C 4.040508 3.694693 3.549084 2.561727 1.394290 17 C 4.425956 4.635050 4.678855 3.828763 2.392340 18 C 4.793651 5.407202 5.066406 4.355814 2.792673 19 C 4.661735 5.280882 4.386245 3.830241 2.393627 20 C 4.232523 4.445229 3.129102 2.573287 1.390435 21 C 5.579800 4.614343 2.511035 1.468419 2.417436 22 C 6.775347 5.534402 3.599546 2.560169 3.594824 23 C 8.822351 7.251918 5.671759 4.726469 5.816663 24 C 8.984416 7.652567 5.718206 4.781008 5.730826 25 C 10.335716 9.076459 7.034681 6.144087 6.998119 26 C 11.465722 10.063768 8.150874 7.278053 8.207511 27 C 12.719232 11.381308 9.383312 8.532272 9.396874 28 C 12.955010 11.801430 9.641610 8.811632 9.543736 29 C 11.971825 10.977865 8.723324 7.906396 8.531153 30 C 10.634786 9.607629 7.385546 6.537024 7.205324 31 C 14.322265 13.208048 11.012189 10.203687 10.894532 32 H 1.077003 3.123351 4.435884 5.183143 4.686861 33 H 3.141021 1.076066 2.845905 3.323049 4.000191 34 H 4.240303 3.472675 3.777313 2.786056 2.171805 35 H 5.568164 6.355546 6.137490 5.434057 3.870564 36 H 5.825755 5.203854 2.912638 2.183774 2.663017 37 H 9.667991 7.987062 6.583031 5.670556 6.774491 38 H 11.460125 9.911709 8.188989 7.324060 8.347414 39 H 13.599860 12.176711 10.261481 9.419150 10.328423 40 H 12.340603 11.502795 9.173393 8.396890 8.898946 41 H 9.905721 9.042258 6.747604 5.921363 6.465537 42 H 3.735131 3.332663 1.083611 2.172117 2.846412 43 H 4.123495 2.791763 1.088563 2.146577 3.470656 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540319 4.676935 4.975124 4.246243 2.979553 22 C 4.472581 5.647205 6.065130 5.450831 4.267675 23 C 6.403491 7.596366 8.192059 7.743282 6.631959 24 C 6.511770 7.600337 7.965257 7.351683 6.274743 25 C 7.810296 8.809611 9.052925 8.381165 7.380246 26 C 8.931541 9.966770 10.302824 9.698667 8.690262 27 C 10.150872 11.123170 11.367509 10.721555 9.768450 28 C 10.383634 11.254722 11.328287 10.592555 9.718895 29 C 9.442468 10.249604 10.209130 9.404639 8.571393 30 C 8.121524 8.986310 9.014986 8.226922 7.325946 31 C 11.740429 12.563338 12.574944 11.821243 10.999306 32 H 4.678230 4.772790 4.967110 4.919567 4.755419 33 H 4.032470 5.125712 6.056065 5.984781 5.062857 34 H 1.079096 2.123119 3.389661 3.841937 3.391139 35 H 3.388476 2.139664 1.084475 2.167184 3.380486 36 H 3.944497 4.864133 4.852880 3.892040 2.678724 37 H 7.254682 8.451361 9.125534 8.748539 7.655340 38 H 8.976688 10.080122 10.554233 10.035389 8.985748 39 H 11.032036 12.028250 12.332428 11.727601 10.764028 40 H 9.855018 10.564328 10.383423 9.518050 8.774152 41 H 7.452854 8.249866 8.165888 7.306603 6.442628 42 H 4.060834 5.011496 5.103494 4.177002 2.931619 43 H 4.391978 5.617626 6.104349 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 C 3.793674 2.425480 0.000000 24 C 3.527810 2.222168 1.392762 0.000000 25 C 4.798735 3.597925 2.544073 1.468298 0.000000 26 C 6.015363 4.722242 3.012504 2.501695 1.397113 27 C 7.208138 5.974689 4.393172 3.767571 2.414581 28 C 7.398639 6.315927 5.202706 4.255583 2.787500 29 C 6.453193 5.531304 4.952759 3.747542 2.414460 30 C 5.091321 4.150269 3.779557 2.472148 1.397651 31 C 8.775978 7.727994 6.605745 5.683722 4.215655 32 H 6.483439 7.727957 9.833629 9.944385 11.271180 33 H 4.653911 5.333416 6.746635 7.322636 8.772054 34 H 3.866941 4.577242 6.213474 6.551023 7.915343 35 H 5.999185 7.045155 9.116317 8.855961 9.879709 36 H 1.080493 2.085920 4.455651 3.866036 4.915659 37 H 4.836453 3.484154 1.076955 2.223688 2.928874 38 H 6.197166 4.835812 2.706730 2.735116 2.157626 39 H 8.142061 6.862611 5.047644 4.641448 3.395056 40 H 6.930719 6.169793 5.894539 4.613053 3.395227 41 H 4.456360 3.755469 4.047438 2.657423 2.139827 42 H 2.695816 3.897785 6.110143 5.919034 7.109598 43 H 2.833091 3.577458 5.319521 5.504402 6.824463 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404041 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435271 13.668732 13.850003 12.820182 11.500747 33 H 9.647393 10.996048 11.533868 10.819140 9.446564 34 H 8.922572 10.197947 10.571175 9.742759 8.401250 35 H 11.125523 12.142570 12.048454 10.912657 9.775056 36 H 6.239730 7.306047 7.292041 6.200294 4.906167 37 H 2.878886 4.208804 5.252322 5.286704 4.298918 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306913 9.453746 9.565309 8.549966 7.267209 43 H 7.827197 9.079400 9.443427 8.635704 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953333 4.152037 0.000000 34 H 11.955335 4.960911 3.559154 0.000000 35 H 13.250350 5.575883 7.023537 4.254336 0.000000 36 H 8.606511 6.628868 5.417396 4.505792 5.822971 37 H 6.583052 10.696665 7.377554 6.956387 10.033185 38 H 4.568981 12.464703 9.390064 8.838535 11.407235 39 H 2.663520 14.570493 11.726181 11.011636 13.108827 40 H 2.667009 13.134255 11.431816 10.255661 11.027650 41 H 4.587230 10.723910 8.990735 7.845957 8.912976 42 H 10.886401 4.573894 3.830072 4.516604 6.137454 43 H 10.818414 5.148610 2.784522 4.423654 7.181917 36 37 38 39 40 36 H 0.000000 37 H 5.529842 0.000000 38 H 6.592702 2.210454 0.000000 39 H 8.304750 4.653398 2.449496 0.000000 40 H 6.521221 6.307549 4.943575 4.288180 0.000000 41 H 4.095059 4.776087 4.284039 4.943075 2.476325 42 H 2.679646 7.083279 8.472412 10.382524 8.888105 43 H 3.386476 6.145404 7.774516 9.896317 9.167223 41 42 43 41 H 0.000000 42 H 6.529738 0.000000 43 H 6.794879 1.780395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367612 0.0584596 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5425814477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5073321407 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000068 0.000039 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1215 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000525 -0.000000282 -0.000000230 2 9 -0.000000807 0.000001189 0.000000490 3 9 0.000000444 -0.000000231 0.000000005 4 8 -0.000000933 -0.000000205 -0.000000166 5 1 -0.000000783 0.000000193 -0.000000051 6 7 -0.000001297 -0.000000486 -0.000000436 7 7 -0.000000485 -0.000000639 -0.000000399 8 7 -0.000000709 -0.000000568 -0.000000247 9 7 0.000000313 0.000000069 -0.000000081 10 7 0.000001855 0.000000191 0.000000491 11 6 -0.000000792 -0.000000449 -0.000000525 12 6 -0.000001078 -0.000000549 -0.000000607 13 6 -0.000000466 -0.000000653 -0.000000493 14 6 0.000000240 -0.000000105 -0.000000247 15 6 -0.000000401 0.000000342 0.000000161 16 6 -0.000000735 0.000000399 0.000000107 17 6 -0.000000688 0.000000516 0.000000005 18 6 0.000000066 0.000001245 0.000000579 19 6 0.000000237 0.000000009 0.000000271 20 6 0.000000013 0.000000543 -0.000000038 21 6 -0.000000051 0.000000023 -0.000000360 22 6 -0.000000253 -0.000000062 0.000000314 23 6 -0.000000303 0.000000044 0.000000063 24 6 0.000000245 -0.000000259 0.000000038 25 6 0.000000529 0.000000003 0.000000129 26 6 0.000000449 -0.000000068 0.000000124 27 6 0.000000773 -0.000000127 0.000000170 28 6 0.000001201 0.000000176 0.000000393 29 6 0.000001423 0.000000194 0.000000181 30 6 0.000001012 0.000000185 0.000000252 31 6 0.000001635 0.000000141 0.000000412 32 1 -0.000000830 -0.000000488 -0.000000350 33 1 -0.000001328 -0.000000536 -0.000000520 34 1 -0.000000981 0.000000513 0.000000034 35 1 -0.000000058 0.000001002 0.000000572 36 1 0.000000412 -0.000000049 -0.000000013 37 1 -0.000000465 0.000000025 -0.000000131 38 1 0.000000054 0.000000020 0.000000025 39 1 0.000000682 0.000000048 0.000000151 40 1 0.000001733 0.000000151 0.000000409 41 1 0.000001119 0.000000058 0.000000277 42 1 0.000000003 -0.000000732 -0.000000318 43 1 -0.000000473 -0.000000790 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000075 Search for a local minimum. Step number 93 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= 1.73D-11 DEPred=-1.87D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00372 0.00548 0.00678 0.01101 Eigenvalues --- 0.01197 0.01431 0.01524 0.01612 0.01816 Eigenvalues --- 0.01843 0.01880 0.01982 0.02091 0.02119 Eigenvalues --- 0.02124 0.02138 0.02182 0.02189 0.02197 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02304 Eigenvalues --- 0.02307 0.02367 0.02434 0.02506 0.02521 Eigenvalues --- 0.02589 0.03546 0.04428 0.05415 0.05483 Eigenvalues --- 0.05640 0.06217 0.06371 0.07237 0.07485 Eigenvalues --- 0.08110 0.08170 0.09304 0.12778 0.13161 Eigenvalues --- 0.15329 0.15666 0.15844 0.15892 0.15988 Eigenvalues --- 0.16002 0.16003 0.16009 0.16033 0.16124 Eigenvalues --- 0.16225 0.16554 0.19580 0.21524 0.22038 Eigenvalues --- 0.22861 0.23083 0.23334 0.23406 0.23654 Eigenvalues --- 0.23918 0.24334 0.24796 0.24907 0.24937 Eigenvalues --- 0.25077 0.25625 0.25858 0.26228 0.26563 Eigenvalues --- 0.27655 0.31521 0.32936 0.34181 0.34646 Eigenvalues --- 0.34932 0.35424 0.35545 0.35808 0.35861 Eigenvalues --- 0.35883 0.35964 0.35982 0.36067 0.36226 Eigenvalues --- 0.36460 0.36530 0.37100 0.38698 0.39852 Eigenvalues --- 0.40568 0.41189 0.41766 0.42552 0.43010 Eigenvalues --- 0.43771 0.44792 0.45229 0.46133 0.46374 Eigenvalues --- 0.46764 0.47253 0.47483 0.47772 0.49369 Eigenvalues --- 0.50253 0.51607 0.52317 0.52799 0.53775 Eigenvalues --- 0.53952 0.54501 0.54630 0.56046 0.57043 Eigenvalues --- 0.60960 0.67605 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.34029917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45694 0.54306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 0.00000 -0.00000 2.57005 R31 2.61350 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 -0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97123 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84493 -0.00000 -0.00000 -0.00000 -0.00001 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 -0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 -0.00000 0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23328 A52 1.99930 0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 -0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 0.00000 -0.00000 2.10259 A73 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 -0.00000 0.00000 3.08637 D3 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 -0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00001 -0.79349 D7 1.27068 -0.00000 -0.00000 0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 0.00000 -0.00000 0.00000 -0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 -0.00000 0.00000 -0.87881 D32 -2.93216 0.00000 0.00000 0.00000 0.00001 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85435 0.00000 0.00000 0.00000 0.00001 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00001 1.24702 D39 -0.07128 -0.00000 0.00000 0.00000 0.00001 -0.07127 D40 -3.11462 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94954 -0.00000 0.00000 0.00000 0.00001 1.94955 D42 -1.09380 -0.00000 0.00000 0.00000 0.00001 -1.09379 D43 -2.20307 0.00000 0.00001 0.00000 0.00001 -2.20306 D44 1.03677 0.00000 0.00001 0.00000 0.00001 1.03678 D45 0.08882 -0.00000 -0.00001 -0.00000 -0.00001 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00001 -3.02923 D47 -1.97920 -0.00000 -0.00001 -0.00001 -0.00002 -1.97921 D48 1.18594 -0.00000 -0.00001 -0.00000 -0.00001 1.18593 D49 2.20992 -0.00000 -0.00001 -0.00001 -0.00002 2.20990 D50 -0.90813 -0.00000 -0.00001 -0.00000 -0.00001 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09030 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00001 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02145 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09395 -0.00000 0.00001 0.00000 0.00001 0.09396 D72 -3.10407 0.00000 0.00001 0.00000 0.00001 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 0.00000 -0.00000 -3.12376 D78 0.00590 -0.00000 -0.00000 -0.00000 -0.00000 0.00589 D79 -3.05943 -0.00000 -0.00004 0.00000 -0.00004 -3.05946 D80 0.08194 -0.00000 -0.00004 0.00000 -0.00003 0.08190 D81 0.09469 -0.00000 -0.00004 0.00000 -0.00004 0.09466 D82 -3.04713 -0.00000 -0.00004 0.00000 -0.00004 -3.04717 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13309 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.547017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202198 7.355370 1.467769 3 9 0 3.056422 10.102784 4.835389 4 8 0 2.796151 5.892593 5.092504 5 1 0 1.848807 5.714516 5.058412 6 7 0 4.823080 6.250503 1.485236 7 7 0 4.793588 8.246661 2.542668 8 7 0 4.713246 7.233139 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168757 9.200842 15.905143 11 6 0 4.861753 7.604473 1.395133 12 6 0 4.718891 6.055208 2.782124 13 6 0 4.478855 7.502937 4.825541 14 6 0 2.993708 7.285384 5.184842 15 6 0 2.087087 8.056261 4.170713 16 6 0 1.292216 7.347461 3.270809 17 6 0 0.558523 8.047963 2.330410 18 6 0 0.530570 9.442689 2.312194 19 6 0 1.358806 10.109773 3.179680 20 6 0 2.142552 9.441791 4.068039 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764493 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071191 6.442375 12.153583 27 6 0 0.701904 6.923082 13.395571 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718227 9.178823 12.516155 30 6 0 1.087101 8.688143 11.278263 31 6 0 0.141121 8.796492 14.864435 32 1 0 4.948574 8.130787 0.459509 33 1 0 4.647502 5.110849 3.293013 34 1 0 1.282533 6.268995 3.235239 35 1 0 -0.184752 9.941795 1.667761 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583599 4.618167 9.986170 38 1 0 1.213241 5.378387 12.028469 39 1 0 0.553332 6.244531 14.222631 40 1 0 0.579278 10.239668 12.664845 41 1 0 1.240754 9.359624 10.446702 42 1 0 4.764463 8.531449 5.012100 43 1 0 5.076205 6.831555 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448790 4.556860 0.964538 0.000000 6 N 6.854914 5.145333 5.402284 4.153182 4.679869 7 N 6.506838 5.187262 3.423377 4.004129 4.627360 8 N 5.342677 5.295132 3.598165 2.868181 3.626759 9 N 2.595683 7.614725 4.747000 4.191294 4.212067 10 N 9.328705 14.554884 11.565238 11.689668 11.570506 11 C 7.256603 5.070594 4.619106 4.568128 5.105820 12 C 5.615689 5.256906 4.833484 3.010187 3.678986 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325388 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484316 17 C 6.301076 1.342583 4.091053 4.157134 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814430 19 C 6.679937 3.599181 2.371355 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869292 2.389975 2.670428 22 C 1.769911 6.641086 4.182853 2.858515 2.947242 23 C 1.690541 8.364378 6.603396 4.428985 4.329053 24 C 2.555285 8.505837 6.071003 4.887391 4.827541 25 C 3.984971 9.724767 7.069509 6.342643 6.259060 26 C 4.674701 10.800078 8.419958 7.289485 7.174672 27 C 6.049220 11.969825 9.430322 8.624888 8.502014 28 C 6.750804 12.172620 9.283894 9.111700 9.004501 29 C 6.299867 11.235612 8.081771 8.380195 8.300456 30 C 4.993849 9.984205 6.884044 6.999969 6.936080 31 C 8.173380 13.478329 10.525547 10.534346 10.419830 32 H 8.281714 5.305498 5.159199 5.577371 6.049531 33 H 5.087058 5.647033 5.461673 2.697553 3.363591 34 H 4.720888 2.551193 4.517201 2.425314 1.987982 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753274 6.103109 2.210052 3.368146 3.631956 37 H 2.421530 9.123842 7.666862 5.200232 5.055207 38 H 4.384648 10.836988 8.801003 7.132855 7.007041 39 H 6.735512 12.825415 10.453319 9.408151 9.270495 40 H 7.131293 11.588976 8.213121 9.008437 8.941282 41 H 4.941494 9.312377 5.944390 6.565592 6.533775 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040938 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765427 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105921 3.687595 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375069 6.593155 13.643000 18 C 5.412906 4.433613 4.861374 6.833118 13.613075 19 C 5.455850 3.959129 4.426221 6.114045 12.849008 20 C 4.903103 3.283761 3.448182 5.019284 12.063053 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842421 25 C 10.289100 9.285016 8.389392 2.432669 5.374357 26 C 11.310487 10.463335 9.483643 3.708945 4.818797 27 C 12.621115 11.673870 10.744347 4.846357 3.499170 28 C 13.000661 11.837047 11.031772 5.046300 2.586860 29 C 12.128728 10.814247 10.111906 4.202459 3.503208 30 C 10.761181 9.499662 8.764419 2.821172 4.821624 31 C 14.401590 13.182326 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949472 4.088805 3.569096 5.754419 13.085428 35 H 6.223932 5.331305 5.868820 7.741074 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242545 8.881200 7.718651 3.332259 7.688036 38 H 11.178162 10.536902 9.464315 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477360 40 H 12.605830 11.144099 10.552581 4.838316 3.483999 41 H 10.139407 8.736995 8.110055 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078637 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549089 2.561728 1.394291 17 C 4.425970 4.635059 4.678860 3.828764 2.392340 18 C 4.793661 5.407207 5.066409 4.355814 2.792673 19 C 4.661736 5.280882 4.386246 3.830241 2.393627 20 C 4.232519 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251932 5.671774 4.726471 5.816649 24 C 8.984422 7.652579 5.718220 4.781009 5.730811 25 C 10.335722 9.076471 7.034695 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207490 27 C 12.719243 11.381328 9.383336 8.532274 9.396852 28 C 12.955015 11.801442 9.641624 8.811633 9.543718 29 C 11.971822 10.977870 8.723328 7.906395 8.531138 30 C 10.634783 9.607633 7.385548 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472689 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670556 6.774477 38 H 11.460146 9.911738 8.189024 7.324066 8.347392 39 H 13.599876 12.176736 10.261511 9.419153 10.328399 40 H 12.340594 11.502793 9.173389 8.396887 8.898934 41 H 9.905710 9.042254 6.747595 5.921359 6.465530 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764617 2.369129 1.372409 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596335 8.192029 7.743261 6.631947 24 C 6.511743 7.600303 7.965223 7.351660 6.274729 25 C 7.810266 8.809572 9.052886 8.381137 7.380231 26 C 8.931501 9.966718 10.302771 9.698631 8.690244 27 C 10.150831 11.123116 11.367454 10.721517 9.768430 28 C 10.383601 11.254678 11.328241 10.592522 9.718877 29 C 9.442445 10.249573 10.209096 9.404614 8.571378 30 C 8.121504 8.986284 9.014957 8.226900 7.325933 31 C 11.740395 12.563292 12.574895 11.821208 10.999287 32 H 4.678243 4.772806 4.967121 4.919568 4.755415 33 H 4.032477 5.125718 6.056069 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841937 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254655 8.451328 9.125502 8.748518 7.655329 38 H 8.976642 10.080062 10.554174 10.035350 8.985729 39 H 11.031990 12.028188 12.332365 11.727559 10.764006 40 H 9.855002 10.564305 10.383396 9.518029 8.774139 41 H 7.452845 8.249854 8.165873 7.306590 6.442619 42 H 4.060840 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322651 8.772070 34 H 3.866934 4.577225 6.213448 6.550997 7.915314 35 H 5.999174 7.045130 9.116279 8.855919 9.879660 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894541 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833096 3.577475 5.319547 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820176 11.500741 33 H 9.647418 10.996072 11.533884 10.819148 9.446571 34 H 8.922532 10.197907 10.571144 9.742738 8.401232 35 H 11.125457 12.142500 12.048395 10.912614 9.775019 36 H 6.239735 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080061 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863020 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565324 8.549968 7.267210 43 H 7.827239 9.079440 9.443453 8.635716 7.310733 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955303 4.960927 3.559165 0.000000 35 H 13.250287 5.575899 7.023543 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822961 37 H 6.583055 10.696673 7.377573 6.956360 10.033145 38 H 4.568981 12.464720 9.390097 8.838488 11.407162 39 H 2.663520 14.570505 11.726210 11.011590 13.108748 40 H 2.667009 13.134243 11.431818 10.255646 11.027616 41 H 4.587230 10.723898 8.990734 7.845950 8.912956 42 H 10.886415 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210449 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288180 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472450 10.382557 8.888098 43 H 3.386476 6.145430 7.774571 9.896365 9.167224 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429556499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077063491 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000038 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2875 2688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000567 -0.000000121 -0.000000185 2 9 -0.000000884 0.000001115 0.000000383 3 9 0.000000438 -0.000000187 -0.000000017 4 8 -0.000000766 -0.000000105 -0.000000207 5 1 -0.000000917 0.000000214 -0.000000059 6 7 -0.000001249 -0.000000503 -0.000000486 7 7 -0.000000474 -0.000000551 -0.000000373 8 7 -0.000000630 -0.000000587 -0.000000408 9 7 0.000000305 0.000000015 0.000000104 10 7 0.000001890 0.000000177 0.000000463 11 6 -0.000000841 -0.000000493 -0.000000413 12 6 -0.000001131 -0.000000553 -0.000000497 13 6 -0.000000358 -0.000000610 -0.000000396 14 6 -0.000000333 -0.000000152 -0.000000213 15 6 -0.000000298 0.000000268 0.000000002 16 6 -0.000000653 0.000000494 0.000000099 17 6 -0.000000571 0.000000849 0.000000254 18 6 -0.000000051 0.000000919 0.000000454 19 6 0.000000202 0.000000128 0.000000266 20 6 0.000000121 0.000000351 0.000000082 21 6 0.000000040 -0.000000118 -0.000000134 22 6 -0.000000070 -0.000000114 0.000000008 23 6 -0.000000298 -0.000000005 -0.000000027 24 6 0.000000189 -0.000000067 0.000000068 25 6 0.000000558 0.000000018 0.000000107 26 6 0.000000454 0.000000022 0.000000057 27 6 0.000000799 -0.000000036 0.000000161 28 6 0.000001255 0.000000095 0.000000266 29 6 0.000001377 0.000000163 0.000000248 30 6 0.000001025 0.000000039 0.000000208 31 6 0.000001560 0.000000198 0.000000525 32 1 -0.000000819 -0.000000481 -0.000000387 33 1 -0.000001334 -0.000000565 -0.000000531 34 1 -0.000000978 0.000000491 0.000000057 35 1 -0.000000036 0.000001038 0.000000528 36 1 0.000000360 -0.000000075 0.000000017 37 1 -0.000000464 -0.000000018 -0.000000093 38 1 0.000000087 -0.000000024 0.000000011 39 1 0.000000692 0.000000040 0.000000192 40 1 0.000001715 0.000000169 0.000000421 41 1 0.000001104 0.000000080 0.000000249 42 1 0.000000004 -0.000000679 -0.000000331 43 1 -0.000000455 -0.000000840 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000033 Search for a local minimum. Step number 94 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= -8.19D-12 DEPred=-2.55D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00371 0.00547 0.00673 0.01097 Eigenvalues --- 0.01195 0.01431 0.01523 0.01611 0.01825 Eigenvalues --- 0.01843 0.01879 0.01974 0.02088 0.02121 Eigenvalues --- 0.02123 0.02149 0.02182 0.02190 0.02197 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02307 Eigenvalues --- 0.02309 0.02362 0.02431 0.02506 0.02521 Eigenvalues --- 0.02592 0.03536 0.04436 0.05411 0.05490 Eigenvalues --- 0.05641 0.06207 0.06365 0.07232 0.07492 Eigenvalues --- 0.08109 0.08169 0.09298 0.12785 0.13174 Eigenvalues --- 0.15346 0.15677 0.15832 0.15887 0.15986 Eigenvalues --- 0.16002 0.16002 0.16008 0.16032 0.16119 Eigenvalues --- 0.16226 0.16571 0.19625 0.21499 0.22037 Eigenvalues --- 0.22832 0.23077 0.23332 0.23385 0.23654 Eigenvalues --- 0.23917 0.24337 0.24789 0.24900 0.24940 Eigenvalues --- 0.25077 0.25614 0.25857 0.26222 0.26513 Eigenvalues --- 0.27662 0.31480 0.32938 0.34198 0.34683 Eigenvalues --- 0.34937 0.35418 0.35536 0.35802 0.35851 Eigenvalues --- 0.35881 0.35962 0.35986 0.36063 0.36227 Eigenvalues --- 0.36461 0.36539 0.37126 0.38693 0.39920 Eigenvalues --- 0.40501 0.41103 0.41761 0.42515 0.43009 Eigenvalues --- 0.43750 0.44742 0.45236 0.46128 0.46381 Eigenvalues --- 0.46765 0.47253 0.47459 0.47766 0.49363 Eigenvalues --- 0.50248 0.51685 0.52318 0.52853 0.53699 Eigenvalues --- 0.53919 0.54508 0.54659 0.56096 0.57032 Eigenvalues --- 0.60976 0.67697 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-6.72826001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.23890993D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06910 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00001 -0.00001 -3.05947 D80 0.08190 -0.00000 0.00000 -0.00001 -0.00001 0.08189 D81 0.09466 -0.00000 0.00000 -0.00001 -0.00001 0.09465 D82 -3.04717 -0.00000 0.00000 -0.00001 -0.00001 -3.04718 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.058343D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.329646 7.763648 2 9 0 -0.202198 7.355365 1.467770 3 9 0 3.056420 10.102785 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848810 5.714514 5.058414 6 7 0 4.823081 6.250506 1.485235 7 7 0 4.793587 8.246663 2.542668 8 7 0 4.713246 7.233141 3.432940 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168757 9.200843 15.905143 11 6 0 4.861752 7.604476 1.395132 12 6 0 4.718892 6.055211 2.782124 13 6 0 4.478855 7.502940 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087087 8.056260 4.170713 16 6 0 1.292216 7.347459 3.270809 17 6 0 0.558522 8.047960 2.330410 18 6 0 0.530568 9.442686 2.312194 19 6 0 1.358803 10.109770 3.179680 20 6 0 2.142550 9.441790 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071181 6.442374 12.153581 27 6 0 0.701894 6.923081 13.395569 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718236 9.178824 12.516157 30 6 0 1.087110 8.688144 11.278265 31 6 0 0.141121 8.796493 14.864435 32 1 0 4.948572 8.130789 0.459509 33 1 0 4.647506 5.110852 3.293013 34 1 0 1.282534 6.268993 3.235240 35 1 0 -0.184755 9.941790 1.667761 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583604 4.618166 9.986171 38 1 0 1.213222 5.378385 12.028465 39 1 0 0.553315 6.244530 14.222627 40 1 0 0.579296 10.239670 12.664849 41 1 0 1.240771 9.359625 10.446706 42 1 0 4.764462 8.531452 5.012100 43 1 0 5.076206 6.831557 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153183 4.679870 7 N 6.506838 5.187262 3.423375 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328706 14.554884 11.565239 11.689669 11.570505 11 C 7.256603 5.070594 4.619105 4.568128 5.105821 12 C 5.615690 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301077 1.342583 4.091053 4.157134 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071004 4.887392 4.827540 25 C 3.984971 9.724766 7.069510 6.342644 6.259059 26 C 4.674701 10.800074 8.419960 7.289485 7.174670 27 C 6.049220 11.969822 9.430324 8.624889 8.502012 28 C 6.750805 12.172620 9.283895 9.111701 9.004500 29 C 6.299867 11.235615 8.081771 8.380195 8.300456 30 C 4.993849 9.984209 6.884044 6.999969 6.936080 31 C 8.173381 13.478329 10.525548 10.534347 10.419830 32 H 8.281714 5.305498 5.159197 5.577371 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123843 7.666863 5.200232 5.055206 38 H 4.384648 10.836981 8.801005 7.132856 7.007037 39 H 6.735512 12.825409 10.453321 9.408152 9.270492 40 H 7.131294 11.588982 8.213120 9.008437 8.941283 41 H 4.941494 9.312385 5.944389 6.565592 6.533777 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105921 3.687595 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375069 6.593155 13.643000 18 C 5.412906 4.433613 4.861374 6.833118 13.613075 19 C 5.455849 3.959128 4.426220 6.114045 12.849008 20 C 4.903102 3.283760 3.448182 5.019284 12.063053 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310489 10.463337 9.483645 3.708946 4.818798 27 C 12.621116 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128727 10.814245 10.111904 4.202459 3.503208 30 C 10.761180 9.499660 8.764417 2.821171 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949472 4.088805 3.569097 5.754419 13.085428 35 H 6.223931 5.331304 5.868820 7.741074 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881200 7.718652 3.332259 7.688037 38 H 11.178165 10.536906 9.464319 4.064021 5.616910 39 H 13.433990 12.586099 11.606021 5.807213 3.477361 40 H 12.605828 11.144096 10.552578 4.838316 3.483999 41 H 10.139405 8.736991 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816650 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465737 10.063791 8.150902 7.278057 8.207489 27 C 12.719245 11.381330 9.383339 8.532275 9.396852 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971820 10.977869 8.723326 7.906394 8.531139 30 C 10.634781 9.607632 7.385546 6.537022 7.205313 31 C 14.322269 13.208061 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774477 38 H 11.460149 9.911743 8.189030 7.324067 8.347391 39 H 13.599879 12.176739 10.261515 9.419154 10.328398 40 H 12.340591 11.502791 9.173385 8.396886 8.898936 41 H 9.905708 9.042251 6.747590 5.921358 6.465532 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267666 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511744 7.600303 7.965224 7.351660 6.274730 25 C 7.810266 8.809572 9.052886 8.381137 7.380231 26 C 8.931499 9.966715 10.302768 9.698630 8.690243 27 C 10.150829 11.123113 11.367452 10.721516 9.768430 28 C 10.383601 11.254678 11.328241 10.592522 9.718878 29 C 9.442447 10.249576 10.209099 9.404615 8.571379 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740396 12.563292 12.574895 11.821208 10.999287 32 H 4.678243 4.772805 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254656 8.451328 9.125503 8.748518 7.655329 38 H 8.976638 10.080056 10.554169 10.035348 8.985728 39 H 11.031987 12.028184 12.332361 11.727556 10.764006 40 H 9.855005 10.564310 10.383401 9.518032 8.774140 41 H 7.452849 8.249860 8.165879 7.306594 6.442621 42 H 4.060841 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746654 7.322652 8.772071 34 H 3.866934 4.577225 6.213448 6.550996 7.915314 35 H 5.999174 7.045130 9.116279 8.855919 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833097 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668741 13.850003 12.820174 11.500740 33 H 9.647420 10.996075 11.533885 10.819147 9.446570 34 H 8.922530 10.197904 10.571144 9.742739 8.401234 35 H 11.125453 12.142497 12.048395 10.912617 9.775022 36 H 6.239735 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306944 9.453775 9.565323 8.549965 7.267206 43 H 7.827244 9.079443 9.443454 8.635713 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960928 3.559166 0.000000 35 H 13.250287 5.575898 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822961 37 H 6.583056 10.696673 7.377574 6.956360 10.033146 38 H 4.568981 12.464723 9.390102 8.838484 11.407156 39 H 2.663520 14.570507 11.726214 11.011586 13.108743 40 H 2.667009 13.134240 11.431816 10.255649 11.027622 41 H 4.587230 10.723895 8.990731 7.845954 8.912963 42 H 10.886415 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472456 10.382561 8.888092 43 H 3.386476 6.145430 7.774579 9.896370 9.167219 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.794866 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429014752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076521748 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000008 -0.000005 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2644 2438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000065 -0.000000165 2 9 -0.000000918 0.000001080 0.000000344 3 9 0.000000502 -0.000000139 0.000000039 4 8 -0.000000842 -0.000000076 -0.000000203 5 1 -0.000000852 0.000000217 -0.000000068 6 7 -0.000001259 -0.000000496 -0.000000487 7 7 -0.000000458 -0.000000551 -0.000000369 8 7 -0.000000660 -0.000000585 -0.000000413 9 7 0.000000323 -0.000000026 0.000000042 10 7 0.000001882 0.000000180 0.000000470 11 6 -0.000000840 -0.000000523 -0.000000402 12 6 -0.000001107 -0.000000552 -0.000000504 13 6 -0.000000350 -0.000000595 -0.000000337 14 6 -0.000000359 -0.000000169 -0.000000186 15 6 -0.000000289 0.000000193 0.000000040 16 6 -0.000000625 0.000000503 0.000000129 17 6 -0.000000531 0.000000779 0.000000290 18 6 -0.000000116 0.000000821 0.000000366 19 6 0.000000239 0.000000462 0.000000293 20 6 0.000000103 0.000000167 0.000000093 21 6 0.000000008 -0.000000115 -0.000000044 22 6 -0.000000036 -0.000000080 -0.000000068 23 6 -0.000000282 -0.000000036 -0.000000066 24 6 0.000000194 -0.000000015 0.000000036 25 6 0.000000553 0.000000027 0.000000129 26 6 0.000000444 0.000000027 0.000000102 27 6 0.000000780 0.000000101 0.000000200 28 6 0.000001244 0.000000102 0.000000303 29 6 0.000001352 0.000000086 0.000000356 30 6 0.000001013 0.000000065 0.000000248 31 6 0.000001630 0.000000112 0.000000309 32 1 -0.000000822 -0.000000478 -0.000000390 33 1 -0.000001339 -0.000000551 -0.000000536 34 1 -0.000000980 0.000000519 0.000000058 35 1 -0.000000076 0.000001065 0.000000502 36 1 0.000000366 -0.000000146 0.000000005 37 1 -0.000000467 -0.000000015 -0.000000092 38 1 0.000000095 -0.000000021 0.000000009 39 1 0.000000704 0.000000060 0.000000155 40 1 0.000001717 0.000000129 0.000000404 41 1 0.000001097 0.000000072 0.000000248 42 1 0.000000006 -0.000000707 -0.000000344 43 1 -0.000000464 -0.000000825 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000010 Search for a local minimum. Step number 95 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00365 0.00551 0.00672 0.01098 Eigenvalues --- 0.01194 0.01430 0.01523 0.01611 0.01820 Eigenvalues --- 0.01843 0.01879 0.01977 0.02088 0.02122 Eigenvalues --- 0.02122 0.02149 0.02182 0.02190 0.02199 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02307 Eigenvalues --- 0.02315 0.02362 0.02431 0.02506 0.02520 Eigenvalues --- 0.02592 0.03530 0.04430 0.05406 0.05489 Eigenvalues --- 0.05637 0.06203 0.06371 0.07236 0.07497 Eigenvalues --- 0.08110 0.08163 0.09299 0.12782 0.13176 Eigenvalues --- 0.15341 0.15683 0.15828 0.15883 0.15987 Eigenvalues --- 0.16002 0.16003 0.16008 0.16031 0.16118 Eigenvalues --- 0.16227 0.16563 0.19626 0.21481 0.22036 Eigenvalues --- 0.22828 0.23077 0.23329 0.23370 0.23652 Eigenvalues --- 0.23914 0.24344 0.24785 0.24899 0.24940 Eigenvalues --- 0.25078 0.25617 0.25857 0.26222 0.26500 Eigenvalues --- 0.27667 0.31464 0.32955 0.34184 0.34676 Eigenvalues --- 0.34934 0.35420 0.35537 0.35801 0.35850 Eigenvalues --- 0.35881 0.35962 0.35988 0.36060 0.36225 Eigenvalues --- 0.36461 0.36538 0.37087 0.38628 0.39861 Eigenvalues --- 0.40458 0.41117 0.41755 0.42522 0.43008 Eigenvalues --- 0.43747 0.44739 0.45225 0.46128 0.46347 Eigenvalues --- 0.46768 0.47254 0.47442 0.47767 0.49331 Eigenvalues --- 0.50270 0.51688 0.52322 0.52817 0.53710 Eigenvalues --- 0.53908 0.54504 0.54659 0.56065 0.57032 Eigenvalues --- 0.60942 0.67687 1.28725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.05432148D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.34174281D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.12999 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05947 0.00000 0.00000 0.00002 0.00002 -3.05945 D80 0.08189 0.00000 0.00000 0.00002 0.00002 0.08191 D81 0.09465 0.00000 0.00000 0.00002 0.00002 0.09467 D82 -3.04718 0.00000 0.00000 0.00002 0.00002 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.236833D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763646 2 9 0 -0.202198 7.355375 1.467769 3 9 0 3.056427 10.102784 4.835389 4 8 0 2.796148 5.892593 5.092503 5 1 0 1.848804 5.714517 5.058412 6 7 0 4.823079 6.250501 1.485236 7 7 0 4.793590 8.246658 2.542669 8 7 0 4.713246 7.233136 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168757 9.200841 15.905143 11 6 0 4.861754 7.604471 1.395133 12 6 0 4.718889 6.055206 2.782124 13 6 0 4.478855 7.502935 4.825542 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087088 8.056263 4.170713 16 6 0 1.292216 7.347464 3.270808 17 6 0 0.558525 8.047967 2.330409 18 6 0 0.530574 9.442694 2.312194 19 6 0 1.358811 10.109775 3.179680 20 6 0 2.142556 9.441792 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071203 6.442376 12.153586 27 6 0 0.701916 6.923082 13.395574 28 6 0 0.522758 8.296408 13.582289 29 6 0 0.718214 9.178822 12.516152 30 6 0 1.087088 8.688142 11.278260 31 6 0 0.141121 8.796492 14.864436 32 1 0 4.948576 8.130785 0.459510 33 1 0 4.647499 5.110847 3.293012 34 1 0 1.282531 6.268998 3.235239 35 1 0 -0.184747 9.941800 1.667761 36 1 0 2.662074 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986169 38 1 0 1.213263 5.378389 12.028475 39 1 0 0.553354 6.244533 14.222637 40 1 0 0.579256 10.239666 12.664840 41 1 0 1.240732 9.359622 10.446697 42 1 0 4.764464 8.531446 5.012101 43 1 0 5.076203 6.831551 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448791 4.556860 0.964538 0.000000 6 N 6.854914 5.145334 5.402284 4.153182 4.679870 7 N 6.506838 5.187262 3.423376 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868181 3.626760 9 N 2.595683 7.614725 4.747002 4.191294 4.212066 10 N 9.328705 14.554884 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619105 4.568128 5.105821 12 C 5.615689 5.256906 4.833483 3.010187 3.678986 13 C 4.290973 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301077 1.342583 4.091053 4.157133 3.814683 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428985 4.329053 24 C 2.555285 8.505837 6.071005 4.887391 4.827540 25 C 3.984971 9.724767 7.069511 6.342643 6.259059 26 C 4.674701 10.800083 8.419959 7.289485 7.174673 27 C 6.049220 11.969830 9.430323 8.624889 8.502014 28 C 6.750804 12.172620 9.283896 9.111700 9.004500 29 C 6.299867 11.235607 8.081774 8.380195 8.300453 30 C 4.993849 9.984200 6.884046 6.999969 6.936077 31 C 8.173380 13.478329 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159198 5.577371 6.049532 33 H 5.087058 5.647033 5.461673 2.697553 3.363591 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123843 7.666864 5.200232 5.055206 38 H 4.384648 10.836997 8.801002 7.132856 7.007044 39 H 6.735512 12.825423 10.453320 9.408152 9.270497 40 H 7.131293 11.588968 8.213124 9.008437 8.941278 41 H 4.941493 9.312368 5.944394 6.565592 6.533770 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969368 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003990 16 C 4.105921 3.687595 3.426777 5.547985 12.852855 17 C 4.704426 4.245034 4.375069 6.593155 13.643000 18 C 5.412906 4.433613 4.861374 6.833119 13.613076 19 C 5.455849 3.959128 4.426220 6.114045 12.849009 20 C 4.903103 3.283760 3.448182 5.019284 12.063054 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289100 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483640 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128730 10.814249 10.111908 4.202460 3.503208 30 C 10.761182 9.499664 8.764422 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949473 4.088806 3.569097 5.754419 13.085428 35 H 6.223931 5.331304 5.868820 7.741075 14.256660 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242545 8.881200 7.718652 3.332259 7.688036 38 H 11.178159 10.536898 9.464310 4.064019 5.616910 39 H 13.433985 12.586094 11.606014 5.807212 3.477360 40 H 12.605832 11.144103 10.552585 4.838317 3.483999 41 H 10.139410 8.736999 8.110060 2.453995 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976775 43 H 4.005090 3.236683 2.078638 4.667739 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066409 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251932 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144088 6.998103 26 C 11.465734 10.063787 8.150897 7.278055 8.207492 27 C 12.719242 11.381327 9.383334 8.532274 9.396854 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971824 10.977872 8.723331 7.906396 8.531138 30 C 10.634784 9.607635 7.385551 6.537024 7.205310 31 C 14.322269 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774477 38 H 11.460143 9.911735 8.189019 7.324065 8.347395 39 H 13.599874 12.176734 10.261507 9.419153 10.328402 40 H 12.340597 11.502796 9.173394 8.396888 8.898932 41 H 9.905713 9.042257 6.747601 5.921361 6.465527 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450817 4.267667 23 C 6.403466 7.596336 8.192030 7.743262 6.631948 24 C 6.511744 7.600304 7.965225 7.351661 6.274731 25 C 7.810266 8.809573 9.052887 8.381138 7.380232 26 C 8.931504 9.966723 10.302776 9.698635 8.690246 27 C 10.150834 11.123120 11.367459 10.721521 9.768432 28 C 10.383602 11.254678 11.328242 10.592523 9.718879 29 C 9.442443 10.249570 10.209094 9.404613 8.571378 30 C 8.121501 8.986280 9.014954 8.226899 7.325933 31 C 11.740396 12.563293 12.574897 11.821210 10.999289 32 H 4.678243 4.772806 4.967120 4.919567 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254656 8.451329 9.125503 8.748519 7.655330 38 H 8.976648 10.080069 10.554182 10.035355 8.985732 39 H 11.031995 12.028195 12.332372 11.727564 10.764009 40 H 9.854997 10.564299 10.383391 9.518027 8.774138 41 H 7.452839 8.249846 8.165866 7.306586 6.442617 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322651 8.772070 34 H 3.866933 4.577225 6.213448 6.550997 7.915314 35 H 5.999174 7.045130 9.116280 8.855920 9.879661 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109613 43 H 2.833096 3.577474 5.319547 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820178 11.500743 33 H 9.647416 10.996071 11.533884 10.819150 9.446573 34 H 8.922535 10.197909 10.571144 9.742734 8.401229 35 H 11.125462 12.142505 12.048396 10.912610 9.775015 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565324 8.549972 7.267214 43 H 7.827235 9.079436 9.443453 8.635720 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955302 4.960928 3.559166 0.000000 35 H 13.250289 5.575899 7.023543 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696673 7.377574 6.956360 10.033146 38 H 4.568981 12.464718 9.390094 8.838494 11.407171 39 H 2.663520 14.570504 11.726208 11.011594 13.108756 40 H 2.667009 13.134246 11.431821 10.255641 11.027609 41 H 4.587230 10.723901 8.990737 7.845944 8.912948 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818441 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472443 10.382552 8.888104 43 H 3.386476 6.145430 7.774563 9.896359 9.167230 41 42 43 41 H 0.000000 42 H 6.529732 0.000000 43 H 6.794880 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429119790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076626784 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2864. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2464 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2864. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2862 2668. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000076 -0.000000141 2 9 -0.000000905 0.000001081 0.000000350 3 9 0.000000483 -0.000000153 0.000000029 4 8 -0.000000797 -0.000000081 -0.000000202 5 1 -0.000000888 0.000000208 -0.000000066 6 7 -0.000001244 -0.000000502 -0.000000513 7 7 -0.000000470 -0.000000569 -0.000000355 8 7 -0.000000637 -0.000000576 -0.000000428 9 7 0.000000321 -0.000000025 0.000000036 10 7 0.000001892 0.000000174 0.000000453 11 6 -0.000000848 -0.000000498 -0.000000417 12 6 -0.000001127 -0.000000542 -0.000000464 13 6 -0.000000350 -0.000000605 -0.000000365 14 6 -0.000000342 -0.000000153 -0.000000169 15 6 -0.000000243 0.000000170 0.000000089 16 6 -0.000000654 0.000000476 0.000000096 17 6 -0.000000567 0.000000831 0.000000262 18 6 -0.000000108 0.000000842 0.000000390 19 6 0.000000196 0.000000408 0.000000256 20 6 0.000000130 0.000000250 0.000000087 21 6 0.000000004 -0.000000109 -0.000000065 22 6 -0.000000062 -0.000000094 -0.000000022 23 6 -0.000000285 -0.000000027 -0.000000068 24 6 0.000000207 -0.000000034 0.000000031 25 6 0.000000551 0.000000023 0.000000119 26 6 0.000000444 0.000000008 0.000000091 27 6 0.000000781 0.000000022 0.000000177 28 6 0.000001250 0.000000098 0.000000291 29 6 0.000001375 0.000000133 0.000000301 30 6 0.000001024 0.000000070 0.000000222 31 6 0.000001587 0.000000161 0.000000435 32 1 -0.000000820 -0.000000477 -0.000000396 33 1 -0.000001334 -0.000000564 -0.000000534 34 1 -0.000000981 0.000000497 0.000000052 35 1 -0.000000054 0.000001051 0.000000520 36 1 0.000000364 -0.000000133 0.000000004 37 1 -0.000000461 -0.000000007 -0.000000099 38 1 0.000000080 -0.000000018 0.000000008 39 1 0.000000691 0.000000049 0.000000167 40 1 0.000001725 0.000000149 0.000000412 41 1 0.000001110 0.000000072 0.000000256 42 1 0.000000005 -0.000000700 -0.000000338 43 1 -0.000000465 -0.000000828 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000014 Search for a local minimum. Step number 96 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 Trust test= 0.00D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00387 0.00547 0.00673 0.01108 Eigenvalues --- 0.01195 0.01436 0.01522 0.01611 0.01824 Eigenvalues --- 0.01843 0.01878 0.01974 0.02088 0.02121 Eigenvalues --- 0.02122 0.02146 0.02182 0.02190 0.02197 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02307 Eigenvalues --- 0.02308 0.02362 0.02432 0.02506 0.02520 Eigenvalues --- 0.02591 0.03533 0.04429 0.05410 0.05490 Eigenvalues --- 0.05637 0.06214 0.06370 0.07241 0.07505 Eigenvalues --- 0.08110 0.08168 0.09302 0.12781 0.13175 Eigenvalues --- 0.15335 0.15694 0.15832 0.15883 0.15987 Eigenvalues --- 0.16002 0.16003 0.16008 0.16031 0.16118 Eigenvalues --- 0.16232 0.16564 0.19632 0.21558 0.22035 Eigenvalues --- 0.22838 0.23082 0.23326 0.23362 0.23652 Eigenvalues --- 0.23918 0.24344 0.24789 0.24900 0.24940 Eigenvalues --- 0.25078 0.25616 0.25857 0.26226 0.26523 Eigenvalues --- 0.27670 0.31490 0.32967 0.34195 0.34674 Eigenvalues --- 0.34932 0.35422 0.35538 0.35801 0.35848 Eigenvalues --- 0.35881 0.35962 0.35990 0.36061 0.36223 Eigenvalues --- 0.36462 0.36539 0.37088 0.38669 0.39830 Eigenvalues --- 0.40475 0.41109 0.41757 0.42519 0.43008 Eigenvalues --- 0.43751 0.44724 0.45232 0.46131 0.46361 Eigenvalues --- 0.46767 0.47255 0.47462 0.47770 0.49307 Eigenvalues --- 0.50282 0.51696 0.52317 0.52833 0.53669 Eigenvalues --- 0.53929 0.54495 0.54655 0.56053 0.57033 Eigenvalues --- 0.60941 0.67657 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.00035728D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.36043742D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00005 -0.00005 -3.05950 D80 0.08191 -0.00000 0.00000 -0.00005 -0.00005 0.08186 D81 0.09467 -0.00000 0.00000 -0.00005 -0.00005 0.09461 D82 -3.04715 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.210410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329646 7.763650 2 9 0 -0.202199 7.355350 1.467772 3 9 0 3.056409 10.102786 4.835386 4 8 0 2.796161 5.892594 5.092505 5 1 0 1.848818 5.714511 5.058416 6 7 0 4.823085 6.250512 1.485235 7 7 0 4.793582 8.246671 2.542666 8 7 0 4.713247 7.233149 3.432939 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168758 9.200845 15.905141 11 6 0 4.861750 7.604483 1.395131 12 6 0 4.718898 6.055218 2.782124 13 6 0 4.478856 7.502947 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170713 16 6 0 1.292216 7.347451 3.270810 17 6 0 0.558519 8.047948 2.330411 18 6 0 0.530558 9.442675 2.312195 19 6 0 1.358790 10.109762 3.179679 20 6 0 2.142542 9.441787 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764503 5.490335 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071148 6.442372 12.153573 27 6 0 0.701861 6.923079 13.395560 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718269 9.178828 12.516164 30 6 0 1.087144 8.688147 11.278273 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948566 8.130796 0.459507 33 1 0 4.647516 5.110859 3.293013 34 1 0 1.282539 6.268985 3.235242 35 1 0 -0.184768 9.941775 1.667762 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583618 4.618165 9.986173 38 1 0 1.213161 5.378380 12.028451 39 1 0 0.553254 6.244525 14.222611 40 1 0 0.579354 10.239676 12.664862 41 1 0 1.240830 9.359630 10.446720 42 1 0 4.764458 8.531460 5.012099 43 1 0 5.076210 6.831567 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679870 7 N 6.506839 5.187261 3.423375 4.004129 4.627361 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191295 4.212065 10 N 9.328707 14.554882 11.565236 11.689670 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105821 12 C 5.615691 5.256906 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724764 7.069510 6.342644 6.259059 26 C 4.674702 10.800059 8.419962 7.289485 7.174664 27 C 6.049221 11.969808 9.430325 8.624889 8.502007 28 C 6.750806 12.172618 9.283893 9.111701 9.004500 29 C 6.299868 11.235626 8.081767 8.380196 8.300460 30 C 4.993850 9.984221 6.884040 6.999970 6.936085 31 C 8.173382 13.478327 10.525546 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577371 6.049532 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123841 7.666863 5.200232 5.055205 38 H 4.384649 10.836955 8.801010 7.132857 7.007027 39 H 6.735512 12.825387 10.453323 9.408152 9.270485 40 H 7.131294 11.589002 8.213114 9.008437 8.941291 41 H 4.941494 9.312410 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003988 16 C 4.105921 3.687594 3.426777 5.547985 12.852853 17 C 4.704426 4.245033 4.375069 6.593154 13.642998 18 C 5.412906 4.433613 4.861375 6.833117 13.613072 19 C 5.455849 3.959128 4.426220 6.114044 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970777 6.863670 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310494 10.463342 9.483652 3.708947 4.818798 27 C 12.621120 11.673876 10.744355 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814239 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821170 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569097 5.754418 13.085428 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688040 38 H 11.178174 10.536917 9.464333 4.064023 5.616910 39 H 13.433996 12.586107 11.606030 5.807214 3.477361 40 H 12.605821 11.144085 10.552567 4.838314 3.483999 41 H 10.139397 8.736979 8.110039 2.453990 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465741 10.063797 8.150911 7.278058 8.207485 27 C 12.719248 11.381335 9.383346 8.532276 9.396847 28 C 12.955014 11.801443 9.641624 8.811633 9.543717 29 C 11.971815 10.977864 8.723318 7.906393 8.531142 30 C 10.634776 9.607627 7.385538 6.537021 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460158 9.911754 8.189046 7.324071 8.347384 39 H 13.599885 12.176747 10.261526 9.419156 10.328392 40 H 12.340583 11.502783 9.173373 8.396883 8.898940 41 H 9.905699 9.042242 6.747574 5.921355 6.465539 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246235 2.979549 22 C 4.472563 5.647184 6.065109 5.450815 4.267666 23 C 6.403465 7.596333 8.192027 7.743259 6.631947 24 C 6.511743 7.600302 7.965221 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381134 7.380230 26 C 8.931490 9.966703 10.302756 9.698621 8.690239 27 C 10.150821 11.123102 11.367440 10.721508 9.768425 28 C 10.383600 11.254676 11.328238 10.592519 9.718876 29 C 9.442453 10.249584 10.209106 9.404619 8.571380 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740395 12.563290 12.574892 11.821205 10.999285 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032477 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254655 8.451327 9.125501 8.748517 7.655328 38 H 8.976623 10.080036 10.554150 10.035335 8.985723 39 H 11.031975 12.028166 12.332344 11.727544 10.764000 40 H 9.855016 10.564326 10.383415 9.518040 8.774143 41 H 7.452864 8.249880 8.165898 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746655 7.322654 8.772072 34 H 3.866934 4.577225 6.213447 6.550996 7.915313 35 H 5.999173 7.045129 9.116276 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577475 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668743 13.850002 12.820170 11.500735 33 H 9.647427 10.996081 11.533886 10.819143 9.446566 34 H 8.922521 10.197897 10.571144 9.742746 8.401242 35 H 11.125438 12.142482 12.048391 10.912625 9.775032 36 H 6.239738 7.306052 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306954 9.453783 9.565323 8.549955 7.267195 43 H 7.827257 9.079454 9.443454 8.635704 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960927 3.559166 0.000000 35 H 13.250283 5.575899 7.023544 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583059 10.696673 7.377575 6.956359 10.033143 38 H 4.568980 12.464730 9.390114 8.838468 11.407131 39 H 2.663520 14.570512 11.726223 11.011573 13.108721 40 H 2.667009 13.134233 11.431809 10.255662 11.027639 41 H 4.587230 10.723887 8.990723 7.845970 8.912986 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472475 10.382575 8.888075 43 H 3.386477 6.145431 7.774603 9.896388 9.167202 41 42 43 41 H 0.000000 42 H 6.529696 0.000000 43 H 6.794844 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429429357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076936348 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2867 2698. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000101 -0.000000213 2 9 -0.000000891 0.000001109 0.000000383 3 9 0.000000510 -0.000000125 0.000000045 4 8 -0.000000868 -0.000000100 -0.000000194 5 1 -0.000000828 0.000000222 -0.000000069 6 7 -0.000001300 -0.000000516 -0.000000468 7 7 -0.000000457 -0.000000548 -0.000000373 8 7 -0.000000677 -0.000000578 -0.000000390 9 7 0.000000323 -0.000000060 0.000000033 10 7 0.000001883 0.000000177 0.000000465 11 6 -0.000000812 -0.000000503 -0.000000404 12 6 -0.000001073 -0.000000568 -0.000000530 13 6 -0.000000349 -0.000000605 -0.000000373 14 6 -0.000000315 -0.000000172 -0.000000121 15 6 -0.000000300 0.000000231 0.000000020 16 6 -0.000000656 0.000000500 0.000000114 17 6 -0.000000564 0.000000757 0.000000249 18 6 -0.000000111 0.000000823 0.000000374 19 6 0.000000242 0.000000439 0.000000293 20 6 0.000000082 0.000000183 0.000000073 21 6 -0.000000001 -0.000000146 -0.000000026 22 6 -0.000000032 -0.000000015 -0.000000059 23 6 -0.000000285 -0.000000038 -0.000000016 24 6 0.000000185 0.000000017 -0.000000019 25 6 0.000000558 0.000000014 0.000000140 26 6 0.000000439 0.000000018 0.000000117 27 6 0.000000796 0.000000065 0.000000192 28 6 0.000001239 0.000000115 0.000000310 29 6 0.000001349 0.000000090 0.000000316 30 6 0.000001008 0.000000090 0.000000249 31 6 0.000001620 0.000000128 0.000000349 32 1 -0.000000822 -0.000000477 -0.000000385 33 1 -0.000001338 -0.000000549 -0.000000539 34 1 -0.000000973 0.000000519 0.000000055 35 1 -0.000000059 0.000001060 0.000000509 36 1 0.000000376 -0.000000148 -0.000000006 37 1 -0.000000470 -0.000000019 -0.000000085 38 1 0.000000101 -0.000000020 0.000000009 39 1 0.000000704 0.000000059 0.000000158 40 1 0.000001717 0.000000131 0.000000407 41 1 0.000001094 0.000000063 0.000000249 42 1 0.000000005 -0.000000709 -0.000000342 43 1 -0.000000470 -0.000000816 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000015 Search for a local minimum. Step number 97 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 1.36D-12 DEPred=-5.21D-12 R=-2.62D-01 Trust test=-2.62D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00373 0.00549 0.00673 0.01103 Eigenvalues --- 0.01194 0.01436 0.01524 0.01611 0.01829 Eigenvalues --- 0.01843 0.01878 0.01975 0.02087 0.02121 Eigenvalues --- 0.02122 0.02149 0.02182 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02307 Eigenvalues --- 0.02314 0.02361 0.02431 0.02506 0.02520 Eigenvalues --- 0.02593 0.03531 0.04430 0.05407 0.05488 Eigenvalues --- 0.05635 0.06207 0.06366 0.07236 0.07501 Eigenvalues --- 0.08110 0.08166 0.09301 0.12781 0.13174 Eigenvalues --- 0.15331 0.15690 0.15829 0.15885 0.15987 Eigenvalues --- 0.16002 0.16003 0.16008 0.16030 0.16116 Eigenvalues --- 0.16231 0.16561 0.19622 0.21509 0.22034 Eigenvalues --- 0.22846 0.23085 0.23325 0.23362 0.23651 Eigenvalues --- 0.23918 0.24344 0.24795 0.24898 0.24941 Eigenvalues --- 0.25078 0.25616 0.25858 0.26228 0.26543 Eigenvalues --- 0.27671 0.31483 0.32977 0.34204 0.34687 Eigenvalues --- 0.34934 0.35423 0.35538 0.35799 0.35847 Eigenvalues --- 0.35881 0.35962 0.35990 0.36062 0.36224 Eigenvalues --- 0.36461 0.36538 0.37116 0.38650 0.39809 Eigenvalues --- 0.40441 0.41117 0.41754 0.42530 0.43008 Eigenvalues --- 0.43744 0.44719 0.45231 0.46133 0.46371 Eigenvalues --- 0.46769 0.47255 0.47470 0.47776 0.49305 Eigenvalues --- 0.50308 0.51705 0.52319 0.52833 0.53667 Eigenvalues --- 0.53957 0.54496 0.54655 0.56035 0.57031 Eigenvalues --- 0.60936 0.67695 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.87226636D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99025554D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.680361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355373 1.467772 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714516 5.058413 6 7 0 4.823079 6.250502 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233137 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861753 7.604472 1.395132 12 6 0 4.718889 6.055207 2.782123 13 6 0 4.478856 7.502936 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087089 8.056262 4.170713 16 6 0 1.292216 7.347462 3.270810 17 6 0 0.558523 8.047965 2.330411 18 6 0 0.530572 9.442692 2.312195 19 6 0 1.358809 10.109773 3.179681 20 6 0 2.142555 9.441792 4.068039 21 6 0 2.642662 7.810296 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071198 6.442376 12.153585 27 6 0 0.701911 6.923082 13.395573 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718219 9.178822 12.516152 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948574 8.130786 0.459509 33 1 0 4.647500 5.110848 3.293011 34 1 0 1.282531 6.268996 3.235241 35 1 0 -0.184749 9.941798 1.667763 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986169 38 1 0 1.213254 5.378389 12.028473 39 1 0 0.553345 6.244532 14.222634 40 1 0 0.579264 10.239667 12.664841 41 1 0 1.240741 9.359623 10.446698 42 1 0 4.764465 8.531447 5.012100 43 1 0 5.076205 6.831552 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212065 10 N 9.328705 14.554881 11.565240 11.689669 11.570504 11 C 7.256603 5.070596 4.619104 4.568128 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329052 24 C 2.555285 8.505835 6.071005 4.887392 4.827540 25 C 3.984971 9.724765 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174672 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750805 12.172618 9.283896 9.111701 9.004500 29 C 6.299867 11.235607 8.081774 8.380195 8.300453 30 C 4.993849 9.984200 6.884046 6.999969 6.936077 31 C 8.173381 13.478327 10.525550 10.534347 10.419829 32 H 8.281714 5.305499 5.159197 5.577371 6.049532 33 H 5.087059 5.647033 5.461672 2.697553 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123840 7.666864 5.200233 5.055205 38 H 4.384648 10.836991 8.801003 7.132856 7.007042 39 H 6.735512 12.825418 10.453321 9.408152 9.270495 40 H 7.131293 11.588969 8.213124 9.008437 8.941279 41 H 4.941493 9.312369 5.944393 6.565592 6.533771 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547984 12.852853 17 C 4.704426 4.245034 4.375070 6.593154 13.642998 18 C 5.412906 4.433613 4.861374 6.833118 13.613074 19 C 5.455848 3.959127 4.426220 6.114045 12.849008 20 C 4.903102 3.283760 3.448182 5.019284 12.063054 21 C 5.695691 4.534417 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754418 13.085426 35 H 6.223931 5.331304 5.868820 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242547 8.881201 7.718653 3.332259 7.688036 38 H 11.178161 10.536900 9.464313 4.064020 5.616910 39 H 13.433987 12.586095 11.606017 5.807212 3.477360 40 H 12.605832 11.144102 10.552584 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485970 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792672 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634784 9.607635 7.385551 6.537023 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774477 38 H 11.460145 9.911738 8.189022 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502796 9.173393 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631948 24 C 6.511743 7.600302 7.965223 7.351659 6.274730 25 C 7.810265 8.809571 9.052885 8.381137 7.380231 26 C 8.931502 9.966719 10.302772 9.698633 8.690245 27 C 10.150832 11.123117 11.367456 10.721519 9.768431 28 C 10.383600 11.254676 11.328240 10.592522 9.718878 29 C 9.442442 10.249569 10.209093 9.404612 8.571378 30 C 8.121500 8.986280 9.014954 8.226899 7.325933 31 C 11.740394 12.563291 12.574895 11.821208 10.999288 32 H 4.678244 4.772806 4.967120 4.919566 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852872 3.892034 2.678721 37 H 7.254654 8.451327 9.125501 8.748517 7.655329 38 H 8.976644 10.080065 10.554177 10.035353 8.985731 39 H 11.031992 12.028191 12.332368 11.727561 10.764008 40 H 9.854997 10.564300 10.383391 9.518027 8.774138 41 H 7.452840 8.249848 8.165867 7.306587 6.442618 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833637 9.944388 11.271182 33 H 4.653913 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213447 6.550995 7.915313 35 H 5.999173 7.045129 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577475 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850004 12.820177 11.500742 33 H 9.647418 10.996073 11.533886 10.819150 9.446573 34 H 8.922533 10.197907 10.571142 9.742734 8.401228 35 H 11.125458 12.142501 12.048393 10.912609 9.775014 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306939 9.453771 9.565325 8.549971 7.267213 43 H 7.827238 9.079439 9.443455 8.635720 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960929 3.559166 0.000000 35 H 13.250286 5.575899 7.023543 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956358 10.033144 38 H 4.568981 12.464719 9.390097 8.838490 11.407166 39 H 2.663520 14.570505 11.726210 11.011591 13.108751 40 H 2.667009 13.134244 11.431821 10.255641 11.027610 41 H 4.587230 10.723899 8.990736 7.845945 8.912949 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943076 2.476325 42 H 2.679642 7.083294 8.472447 10.382555 8.888102 43 H 3.386476 6.145432 7.774568 9.896363 9.167229 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794878 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429103502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076610499 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000572 -0.000000062 -0.000000135 2 9 -0.000000924 0.000001063 0.000000321 3 9 0.000000460 -0.000000172 0.000000011 4 8 -0.000000816 -0.000000085 -0.000000193 5 1 -0.000000869 0.000000210 -0.000000073 6 7 -0.000001240 -0.000000491 -0.000000492 7 7 -0.000000474 -0.000000557 -0.000000364 8 7 -0.000000631 -0.000000594 -0.000000428 9 7 0.000000320 -0.000000042 0.000000028 10 7 0.000001891 0.000000181 0.000000465 11 6 -0.000000847 -0.000000512 -0.000000419 12 6 -0.000001133 -0.000000549 -0.000000478 13 6 -0.000000360 -0.000000590 -0.000000344 14 6 -0.000000366 -0.000000137 -0.000000168 15 6 -0.000000275 0.000000184 0.000000051 16 6 -0.000000604 0.000000511 0.000000146 17 6 -0.000000555 0.000000782 0.000000291 18 6 -0.000000128 0.000000825 0.000000360 19 6 0.000000234 0.000000498 0.000000294 20 6 0.000000160 0.000000174 0.000000126 21 6 0.000000005 -0.000000115 -0.000000077 22 6 -0.000000064 -0.000000086 -0.000000035 23 6 -0.000000277 -0.000000033 -0.000000085 24 6 0.000000207 -0.000000011 0.000000055 25 6 0.000000548 0.000000031 0.000000115 26 6 0.000000441 0.000000010 0.000000085 27 6 0.000000769 0.000000067 0.000000189 28 6 0.000001249 0.000000109 0.000000300 29 6 0.000001374 0.000000108 0.000000337 30 6 0.000001028 0.000000063 0.000000233 31 6 0.000001604 0.000000129 0.000000359 32 1 -0.000000819 -0.000000477 -0.000000393 33 1 -0.000001334 -0.000000554 -0.000000534 34 1 -0.000000987 0.000000506 0.000000047 35 1 -0.000000073 0.000001067 0.000000504 36 1 0.000000369 -0.000000146 0.000000006 37 1 -0.000000461 -0.000000009 -0.000000100 38 1 0.000000076 -0.000000019 0.000000008 39 1 0.000000694 0.000000049 0.000000159 40 1 0.000001727 0.000000140 0.000000407 41 1 0.000001109 0.000000072 0.000000257 42 1 0.000000007 -0.000000709 -0.000000342 43 1 -0.000000462 -0.000000830 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000013 Search for a local minimum. Step number 98 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -3.96D-11 DEPred=-4.68D-12 R= 8.45D+00 Trust test= 8.45D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00393 0.00548 0.00677 0.01109 Eigenvalues --- 0.01195 0.01438 0.01524 0.01611 0.01824 Eigenvalues --- 0.01843 0.01878 0.01976 0.02088 0.02121 Eigenvalues --- 0.02122 0.02144 0.02182 0.02190 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02307 Eigenvalues --- 0.02307 0.02362 0.02432 0.02506 0.02519 Eigenvalues --- 0.02591 0.03530 0.04427 0.05411 0.05488 Eigenvalues --- 0.05637 0.06215 0.06373 0.07245 0.07508 Eigenvalues --- 0.08111 0.08170 0.09303 0.12780 0.13172 Eigenvalues --- 0.15330 0.15697 0.15832 0.15887 0.15987 Eigenvalues --- 0.16002 0.16003 0.16008 0.16030 0.16117 Eigenvalues --- 0.16234 0.16556 0.19640 0.21558 0.22033 Eigenvalues --- 0.22853 0.23087 0.23326 0.23365 0.23652 Eigenvalues --- 0.23919 0.24347 0.24798 0.24899 0.24941 Eigenvalues --- 0.25078 0.25622 0.25858 0.26233 0.26562 Eigenvalues --- 0.27675 0.31508 0.32985 0.34194 0.34685 Eigenvalues --- 0.34933 0.35424 0.35538 0.35800 0.35848 Eigenvalues --- 0.35881 0.35962 0.35991 0.36062 0.36222 Eigenvalues --- 0.36461 0.36537 0.37133 0.38646 0.39787 Eigenvalues --- 0.40473 0.41131 0.41763 0.42541 0.43008 Eigenvalues --- 0.43749 0.44739 0.45235 0.46136 0.46376 Eigenvalues --- 0.46769 0.47256 0.47484 0.47778 0.49305 Eigenvalues --- 0.50321 0.51710 0.52318 0.52831 0.53677 Eigenvalues --- 0.53945 0.54502 0.54654 0.56020 0.57031 Eigenvalues --- 0.60941 0.67671 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.95998143D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.99736596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00007 -0.00007 0.08184 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.276476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202198 7.355340 1.467770 3 9 0 3.056400 10.102787 4.835385 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058416 6 7 0 4.823088 6.250516 1.485236 7 7 0 4.793579 8.246675 2.542666 8 7 0 4.713247 7.233154 3.432940 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168757 9.200846 15.905142 11 6 0 4.861749 7.604487 1.395132 12 6 0 4.718902 6.055222 2.782125 13 6 0 4.478855 7.502952 4.825541 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087082 8.056255 4.170712 16 6 0 1.292217 7.347447 3.270809 17 6 0 0.558518 8.047941 2.330410 18 6 0 0.530552 9.442667 2.312192 19 6 0 1.358783 10.109758 3.179677 20 6 0 2.142535 9.441785 4.068036 21 6 0 2.642659 7.810299 6.510543 22 6 0 2.259807 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380838 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071128 6.442370 12.153568 27 6 0 0.701841 6.923077 13.395555 28 6 0 0.522759 8.296411 13.582288 29 6 0 0.718291 9.178830 12.516170 30 6 0 1.087165 8.688149 11.278278 31 6 0 0.141121 8.796495 14.864434 32 1 0 4.948564 8.130800 0.459507 33 1 0 4.647522 5.110863 3.293015 34 1 0 1.282543 6.268980 3.235241 35 1 0 -0.184774 9.941766 1.667759 36 1 0 2.662062 8.883324 6.635868 37 1 0 1.583626 4.618165 9.986175 38 1 0 1.213123 5.378376 12.028442 39 1 0 0.553218 6.244522 14.222603 40 1 0 0.579392 10.239679 12.664871 41 1 0 1.240866 9.359633 10.446730 42 1 0 4.764455 8.531466 5.012099 43 1 0 5.076210 6.831574 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556860 0.964538 0.000000 6 N 6.854915 5.145332 5.402284 4.153183 4.679870 7 N 6.506838 5.187260 3.423376 4.004129 4.627360 8 N 5.342678 5.295131 3.598165 2.868182 3.626760 9 N 2.595683 7.614726 4.747001 4.191295 4.212066 10 N 9.328707 14.554886 11.565235 11.689669 11.570506 11 C 7.256603 5.070592 4.619105 4.568128 5.105820 12 C 5.615690 5.256905 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603396 4.428986 4.329052 24 C 2.555285 8.505836 6.071004 4.887392 4.827540 25 C 3.984971 9.724766 7.069509 6.342644 6.259059 26 C 4.674702 10.800053 8.419963 7.289485 7.174661 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172621 9.283892 9.111701 9.004501 29 C 6.299868 11.235637 8.081764 8.380196 8.300464 30 C 4.993850 9.984232 6.884037 6.999970 6.936089 31 C 8.173382 13.478331 10.525545 10.534347 10.419830 32 H 8.281714 5.305495 5.159198 5.577371 6.049531 33 H 5.087059 5.647033 5.461673 2.697554 3.363593 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368147 3.631955 37 H 2.421529 9.123843 7.666863 5.200232 5.055205 38 H 4.384649 10.836942 8.801012 7.132857 7.007022 39 H 6.735513 12.825378 10.453324 9.408152 9.270481 40 H 7.131295 11.589019 8.213110 9.008437 8.941296 41 H 4.941495 9.312429 5.944378 6.565594 6.533794 42 H 4.923964 6.213949 2.327601 3.293065 4.054418 43 H 3.969369 6.626719 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542092 14.286041 13.537414 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810953 14.352620 13 C 3.583954 2.421506 1.437730 4.704419 12.134278 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105920 3.687593 3.426777 5.547986 12.852855 17 C 4.704425 4.245032 4.375069 6.593155 13.643000 18 C 5.412906 4.433612 4.861374 6.833118 13.613074 19 C 5.455849 3.959127 4.426220 6.114044 12.849005 20 C 4.903103 3.283759 3.448182 5.019284 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000660 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814234 10.111894 4.202457 3.503208 30 C 10.761173 9.499649 8.764406 2.821168 4.821624 31 C 14.401589 13.182323 12.410779 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949471 4.088804 3.569096 5.754420 13.085430 35 H 6.223932 5.331304 5.868821 7.741075 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697102 37 H 9.242545 8.881200 7.718651 3.332259 7.688042 38 H 11.178178 10.536924 9.464340 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477361 40 H 12.605817 11.144079 10.552560 4.838312 3.483999 41 H 10.139393 8.736971 8.110030 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976770 43 H 4.005090 3.236683 2.078637 4.667740 11.943419 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040519 3.694702 3.549089 2.561728 1.394291 17 C 4.425968 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830240 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671775 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465744 10.063800 8.150915 7.278059 8.207483 27 C 12.719250 11.381337 9.383349 8.532277 9.396846 28 C 12.955013 11.801442 9.641623 8.811632 9.543717 29 C 11.971812 10.977861 8.723313 7.906392 8.531145 30 C 10.634773 9.607623 7.385532 6.537019 7.205319 31 C 14.322267 13.208060 11.012201 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777320 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987078 6.583046 5.670556 6.774477 38 H 11.460163 9.911760 8.189055 7.324073 8.347381 39 H 13.599888 12.176751 10.261532 9.419157 10.328389 40 H 12.340578 11.502778 9.173364 8.396882 8.898945 41 H 9.905693 9.042235 6.747563 5.921353 6.465545 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472564 5.647185 6.065110 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743259 6.631947 24 C 6.511744 7.600303 7.965223 7.351659 6.274730 25 C 7.810266 8.809572 9.052885 8.381135 7.380230 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150818 11.123098 11.367436 10.721505 9.768424 28 C 10.383602 11.254678 11.328240 10.592519 9.718876 29 C 9.442460 10.249592 10.209114 9.404624 8.571382 30 C 8.121520 8.986305 9.014977 8.226912 7.325938 31 C 11.740396 12.563293 12.574894 11.821206 10.999285 32 H 4.678241 4.772803 4.967119 4.919566 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451328 9.125502 8.748517 7.655329 38 H 8.976616 10.080026 10.554140 10.035329 8.985720 39 H 11.031969 12.028159 12.332336 11.727539 10.763998 40 H 9.855026 10.564339 10.383428 9.518048 8.774146 41 H 7.452876 8.249896 8.165913 7.306616 6.442631 42 H 4.060841 5.011502 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577226 6.213448 6.550997 7.915315 35 H 5.999174 7.045130 9.116277 8.855918 9.879658 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833096 3.577474 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820167 11.500732 33 H 9.647430 10.996083 11.533885 10.819140 9.446562 34 H 8.922517 10.197894 10.571146 9.742753 8.401249 35 H 11.125432 12.142478 12.048394 10.912635 9.775043 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453787 9.565321 8.549948 7.267188 43 H 7.827263 9.079459 9.443453 8.635696 7.310710 31 32 33 34 35 31 C 0.000000 32 H 15.200545 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960926 3.559165 0.000000 35 H 13.250286 5.575898 7.023543 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696672 7.377574 6.956360 10.033145 38 H 4.568980 12.464735 9.390120 8.838460 11.407120 39 H 2.663520 14.570515 11.726227 11.011568 13.108712 40 H 2.667009 13.134228 11.431803 10.255672 11.027655 41 H 4.587230 10.723883 8.990716 7.845982 8.913004 42 H 10.886412 4.573895 3.830071 4.516611 6.137460 43 H 10.818439 5.148610 2.784521 4.423659 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521204 6.307561 4.943575 4.288181 0.000000 41 H 4.095038 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083292 8.472486 10.382582 8.888064 43 H 3.386477 6.145430 7.774616 9.896397 9.167189 41 42 43 41 H 0.000000 42 H 6.529682 0.000000 43 H 6.794829 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429491175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076998158 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000059 -0.000034 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1674 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1985 715. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000122 -0.000000170 2 9 -0.000000887 0.000001117 0.000000391 3 9 0.000000527 -0.000000098 0.000000062 4 8 -0.000000862 -0.000000098 -0.000000191 5 1 -0.000000830 0.000000220 -0.000000068 6 7 -0.000001324 -0.000000509 -0.000000449 7 7 -0.000000450 -0.000000538 -0.000000382 8 7 -0.000000702 -0.000000582 -0.000000358 9 7 0.000000307 -0.000000052 0.000000073 10 7 0.000001883 0.000000175 0.000000463 11 6 -0.000000797 -0.000000517 -0.000000417 12 6 -0.000001043 -0.000000576 -0.000000566 13 6 -0.000000368 -0.000000609 -0.000000379 14 6 -0.000000259 -0.000000190 -0.000000144 15 6 -0.000000315 0.000000224 0.000000025 16 6 -0.000000663 0.000000492 0.000000122 17 6 -0.000000570 0.000000748 0.000000228 18 6 -0.000000114 0.000000815 0.000000376 19 6 0.000000220 0.000000497 0.000000262 20 6 0.000000082 0.000000152 0.000000077 21 6 0.000000006 -0.000000139 -0.000000059 22 6 -0.000000043 -0.000000034 -0.000000030 23 6 -0.000000283 0.000000002 -0.000000007 24 6 0.000000179 -0.000000059 -0.000000035 25 6 0.000000565 -0.000000009 0.000000136 26 6 0.000000446 0.000000019 0.000000087 27 6 0.000000810 -0.000000003 0.000000167 28 6 0.000001236 0.000000113 0.000000320 29 6 0.000001357 0.000000127 0.000000268 30 6 0.000001015 0.000000076 0.000000233 31 6 0.000001602 0.000000155 0.000000415 32 1 -0.000000824 -0.000000475 -0.000000383 33 1 -0.000001340 -0.000000549 -0.000000534 34 1 -0.000000975 0.000000520 0.000000049 35 1 -0.000000051 0.000001059 0.000000516 36 1 0.000000381 -0.000000125 -0.000000004 37 1 -0.000000461 0.000000024 -0.000000115 38 1 0.000000097 0.000000006 0.000000017 39 1 0.000000700 0.000000060 0.000000168 40 1 0.000001714 0.000000145 0.000000413 41 1 0.000001093 0.000000066 0.000000253 42 1 0.000000009 -0.000000708 -0.000000340 43 1 -0.000000467 -0.000000817 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 99 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 2.36D-11 DEPred=-8.28D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00357 0.00552 0.00666 0.01097 Eigenvalues --- 0.01193 0.01432 0.01527 0.01611 0.01831 Eigenvalues --- 0.01843 0.01878 0.01972 0.02087 0.02121 Eigenvalues --- 0.02122 0.02144 0.02183 0.02189 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02306 Eigenvalues --- 0.02308 0.02362 0.02433 0.02505 0.02519 Eigenvalues --- 0.02593 0.03524 0.04432 0.05412 0.05491 Eigenvalues --- 0.05634 0.06179 0.06367 0.07238 0.07466 Eigenvalues --- 0.08111 0.08171 0.09299 0.12779 0.13169 Eigenvalues --- 0.15272 0.15690 0.15828 0.15889 0.15986 Eigenvalues --- 0.16001 0.16003 0.16008 0.16029 0.16112 Eigenvalues --- 0.16229 0.16503 0.19580 0.21504 0.22032 Eigenvalues --- 0.22859 0.23086 0.23325 0.23374 0.23652 Eigenvalues --- 0.23922 0.24357 0.24803 0.24899 0.24940 Eigenvalues --- 0.25078 0.25628 0.25859 0.26236 0.26621 Eigenvalues --- 0.27677 0.31452 0.33011 0.34190 0.34678 Eigenvalues --- 0.34933 0.35425 0.35538 0.35800 0.35848 Eigenvalues --- 0.35882 0.35962 0.35988 0.36061 0.36216 Eigenvalues --- 0.36458 0.36533 0.37132 0.38639 0.39826 Eigenvalues --- 0.40460 0.41153 0.41765 0.42547 0.43009 Eigenvalues --- 0.43752 0.44735 0.45245 0.46141 0.46397 Eigenvalues --- 0.46792 0.47252 0.47491 0.47783 0.49306 Eigenvalues --- 0.50358 0.51740 0.52317 0.52840 0.53640 Eigenvalues --- 0.53948 0.54456 0.54658 0.56017 0.57032 Eigenvalues --- 0.60934 0.67700 1.28732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.01778222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00984194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05948 D80 0.08184 0.00000 0.00000 0.00004 0.00004 0.08188 D81 0.09459 0.00000 0.00000 0.00005 0.00005 0.09464 D82 -3.04723 0.00000 0.00000 0.00004 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.386486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230129 5.329646 7.763648 2 9 0 -0.202198 7.355361 1.467771 3 9 0 3.056417 10.102786 4.835387 4 8 0 2.796155 5.892594 5.092504 5 1 0 1.848812 5.714514 5.058414 6 7 0 4.823082 6.250507 1.485236 7 7 0 4.793585 8.246665 2.542667 8 7 0 4.713247 7.233143 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200843 15.905143 11 6 0 4.861751 7.604477 1.395132 12 6 0 4.718894 6.055213 2.782124 13 6 0 4.478856 7.502942 4.825541 14 6 0 2.993709 7.285385 5.184842 15 6 0 2.087086 8.056260 4.170713 16 6 0 1.292216 7.347457 3.270809 17 6 0 0.558522 8.047956 2.330410 18 6 0 0.530565 9.442683 2.312194 19 6 0 1.358799 10.109768 3.179679 20 6 0 2.142548 9.441790 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764496 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071173 6.442374 12.153579 27 6 0 0.701885 6.923080 13.395566 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718245 9.178825 12.516159 30 6 0 1.087119 8.688145 11.278267 31 6 0 0.141120 8.796493 14.864435 32 1 0 4.948570 8.130791 0.459508 33 1 0 4.647509 5.110854 3.293013 34 1 0 1.282536 6.268990 3.235240 35 1 0 -0.184758 9.941786 1.667761 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583605 4.618166 9.986171 38 1 0 1.213206 5.378384 12.028461 39 1 0 0.553299 6.244528 14.222623 40 1 0 0.579311 10.239671 12.664852 41 1 0 1.240786 9.359627 10.446710 42 1 0 4.764461 8.531454 5.012100 43 1 0 5.076207 6.831560 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153182 4.679869 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328706 14.554883 11.565238 11.689669 11.570506 11 C 7.256603 5.070594 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626589 2.774352 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046400 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887392 4.827540 25 C 3.984971 9.724766 7.069510 6.342644 6.259059 26 C 4.674701 10.800070 8.419961 7.289485 7.174668 27 C 6.049220 11.969818 9.430324 8.624889 8.502011 28 C 6.750805 12.172619 9.283895 9.111701 9.004501 29 C 6.299867 11.235618 8.081770 8.380195 8.300457 30 C 4.993849 9.984212 6.884043 6.999970 6.936082 31 C 8.173381 13.478329 10.525548 10.534347 10.419830 32 H 8.281714 5.305497 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461674 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421530 9.123841 7.666864 5.200233 5.055205 38 H 4.384648 10.836973 8.801007 7.132857 7.007035 39 H 6.735512 12.825403 10.453322 9.408152 9.270490 40 H 7.131294 11.588988 8.213119 9.008437 8.941286 41 H 4.941494 9.312391 5.944387 6.565593 6.533779 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891768 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849306 4.616940 12.003989 16 C 4.105921 3.687594 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375070 6.593155 13.643000 18 C 5.412906 4.433612 4.861375 6.833118 13.613074 19 C 5.455849 3.959128 4.426220 6.114045 12.849007 20 C 4.903102 3.283760 3.448182 5.019284 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750608 24 C 8.871694 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128726 10.814243 10.111903 4.202458 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949471 4.088805 3.569097 5.754419 13.085428 35 H 6.223931 5.331304 5.868821 7.741075 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718653 3.332259 7.688038 38 H 11.178167 10.536909 9.464323 4.064022 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477361 40 H 12.605826 11.144093 10.552575 4.838315 3.483999 41 H 10.139403 8.736988 8.110048 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549090 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465738 10.063793 8.150905 7.278057 8.207488 27 C 12.719246 11.381332 9.383341 8.532275 9.396851 28 C 12.955014 11.801443 9.641624 8.811633 9.543718 29 C 11.971819 10.977868 8.723324 7.906394 8.531140 30 C 10.634780 9.607630 7.385544 6.537022 7.205314 31 C 14.322269 13.208061 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460151 9.911745 8.189034 7.324068 8.347389 39 H 13.599880 12.176741 10.261518 9.419155 10.328396 40 H 12.340589 11.502789 9.173382 8.396886 8.898937 41 H 9.905705 9.042248 6.747586 5.921358 6.465534 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979550 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403465 7.596334 8.192028 7.743260 6.631948 24 C 6.511743 7.600303 7.965223 7.351659 6.274730 25 C 7.810266 8.809572 9.052885 8.381136 7.380231 26 C 8.931496 9.966712 10.302765 9.698628 8.690243 27 C 10.150827 11.123110 11.367449 10.721514 9.768429 28 C 10.383601 11.254677 11.328240 10.592521 9.718877 29 C 9.442449 10.249578 10.209101 9.404617 8.571379 30 C 8.121508 8.986290 9.014963 8.226904 7.325935 31 C 11.740395 12.563292 12.574895 11.821208 10.999287 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852873 3.892035 2.678722 37 H 7.254655 8.451327 9.125502 8.748517 7.655329 38 H 8.976634 10.080051 10.554164 10.035344 8.985727 39 H 11.031984 12.028179 12.332357 11.727553 10.764004 40 H 9.855008 10.564315 10.383405 9.518035 8.774141 41 H 7.452853 8.249866 8.165884 7.306598 6.442622 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577225 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894542 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919049 7.109614 43 H 2.833096 3.577475 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820173 11.500738 33 H 9.647422 10.996076 11.533885 10.819146 9.446569 34 H 8.922527 10.197902 10.571144 9.742741 8.401237 35 H 11.125449 12.142493 12.048394 10.912619 9.775025 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878885 4.208805 5.252326 5.286709 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565323 8.549962 7.267203 43 H 7.827247 9.079446 9.443454 8.635711 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250287 5.575898 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377575 6.956359 10.033144 38 H 4.568981 12.464725 9.390105 8.838480 11.407149 39 H 2.663520 14.570508 11.726216 11.011583 13.108737 40 H 2.667009 13.134238 11.431814 10.255653 11.027627 41 H 4.587230 10.723893 8.990729 7.845959 8.912970 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210447 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095048 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472461 10.382565 8.888088 43 H 3.386476 6.145432 7.774585 9.896375 9.167214 41 42 43 41 H 0.000000 42 H 6.529712 0.000000 43 H 6.794860 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429001409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076508404 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2765 96. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000570 -0.000000104 -0.000000122 2 9 -0.000000891 0.000001093 0.000000358 3 9 0.000000478 -0.000000173 0.000000026 4 8 -0.000000856 -0.000000139 -0.000000187 5 1 -0.000000835 0.000000220 -0.000000068 6 7 -0.000001232 -0.000000509 -0.000000472 7 7 -0.000000481 -0.000000546 -0.000000384 8 7 -0.000000644 -0.000000610 -0.000000399 9 7 0.000000325 -0.000000058 0.000000026 10 7 0.000001886 0.000000181 0.000000470 11 6 -0.000000839 -0.000000487 -0.000000420 12 6 -0.000001145 -0.000000562 -0.000000515 13 6 -0.000000372 -0.000000611 -0.000000358 14 6 -0.000000297 -0.000000116 -0.000000167 15 6 -0.000000267 0.000000177 0.000000086 16 6 -0.000000635 0.000000516 0.000000102 17 6 -0.000000595 0.000000729 0.000000243 18 6 -0.000000127 0.000000812 0.000000369 19 6 0.000000251 0.000000537 0.000000295 20 6 0.000000148 0.000000190 0.000000118 21 6 -0.000000014 -0.000000123 -0.000000080 22 6 -0.000000082 -0.000000041 -0.000000013 23 6 -0.000000285 0.000000013 -0.000000092 24 6 0.000000211 -0.000000048 0.000000052 25 6 0.000000549 0.000000016 0.000000117 26 6 0.000000451 0.000000020 0.000000066 27 6 0.000000777 0.000000041 0.000000188 28 6 0.000001249 0.000000098 0.000000288 29 6 0.000001373 0.000000127 0.000000306 30 6 0.000001020 0.000000054 0.000000239 31 6 0.000001605 0.000000138 0.000000383 32 1 -0.000000819 -0.000000476 -0.000000390 33 1 -0.000001338 -0.000000548 -0.000000528 34 1 -0.000000984 0.000000504 0.000000055 35 1 -0.000000074 0.000001068 0.000000503 36 1 0.000000372 -0.000000131 0.000000001 37 1 -0.000000461 0.000000004 -0.000000112 38 1 0.000000078 -0.000000008 0.000000016 39 1 0.000000696 0.000000055 0.000000160 40 1 0.000001724 0.000000138 0.000000410 41 1 0.000001105 0.000000072 0.000000262 42 1 0.000000007 -0.000000694 -0.000000339 43 1 -0.000000463 -0.000000819 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 Search for a local minimum. Step number 100 out of a maximum of 236 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= -3.18D-12 DEPred=-4.39D-12 R= 7.26D-01 Trust test= 7.26D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00365 0.00543 0.00670 0.01105 Eigenvalues --- 0.01193 0.01433 0.01528 0.01612 0.01830 Eigenvalues --- 0.01843 0.01878 0.01975 0.02089 0.02121 Eigenvalues --- 0.02122 0.02142 0.02182 0.02189 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02305 Eigenvalues --- 0.02308 0.02363 0.02434 0.02505 0.02520 Eigenvalues --- 0.02591 0.03541 0.04435 0.05419 0.05491 Eigenvalues --- 0.05636 0.06204 0.06369 0.07242 0.07471 Eigenvalues --- 0.08112 0.08171 0.09302 0.12779 0.13166 Eigenvalues --- 0.15324 0.15680 0.15838 0.15893 0.15986 Eigenvalues --- 0.16001 0.16003 0.16008 0.16030 0.16114 Eigenvalues --- 0.16223 0.16519 0.19591 0.21566 0.22032 Eigenvalues --- 0.22869 0.23088 0.23328 0.23390 0.23654 Eigenvalues --- 0.23923 0.24357 0.24805 0.24904 0.24939 Eigenvalues --- 0.25079 0.25634 0.25858 0.26236 0.26631 Eigenvalues --- 0.27687 0.31497 0.33027 0.34198 0.34655 Eigenvalues --- 0.34928 0.35425 0.35541 0.35806 0.35851 Eigenvalues --- 0.35882 0.35963 0.35989 0.36062 0.36213 Eigenvalues --- 0.36459 0.36535 0.37101 0.38687 0.39839 Eigenvalues --- 0.40552 0.41163 0.41775 0.42547 0.43012 Eigenvalues --- 0.43754 0.44749 0.45252 0.46144 0.46387 Eigenvalues --- 0.46796 0.47253 0.47519 0.47799 0.49301 Eigenvalues --- 0.50348 0.51761 0.52315 0.52830 0.53723 Eigenvalues --- 0.53945 0.54458 0.54655 0.56005 0.57037 Eigenvalues --- 0.60930 0.67607 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.55174487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.16722923D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00003 -0.00003 -3.05951 D80 0.08188 -0.00000 0.00000 -0.00003 -0.00003 0.08185 D81 0.09464 -0.00000 0.00000 -0.00003 -0.00003 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00003 -0.00003 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.266724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329646 7.763650 2 9 0 -0.202203 7.355346 1.467778 3 9 0 3.056409 10.102786 4.835384 4 8 0 2.796166 5.892593 5.092506 5 1 0 1.848823 5.714509 5.058417 6 7 0 4.823086 6.250515 1.485233 7 7 0 4.793581 8.246673 2.542664 8 7 0 4.713248 7.233151 3.432938 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168761 9.200846 15.905140 11 6 0 4.861749 7.604485 1.395129 12 6 0 4.718900 6.055220 2.782122 13 6 0 4.478858 7.502949 4.825539 14 6 0 2.993713 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270813 17 6 0 0.558516 8.047945 2.330416 18 6 0 0.530553 9.442671 2.312199 19 6 0 1.358787 10.109760 3.179681 20 6 0 2.142540 9.441786 4.068038 21 6 0 2.642664 7.810298 6.510543 22 6 0 2.259809 7.094263 7.630109 23 6 0 1.764505 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071138 6.442371 12.153570 27 6 0 0.701850 6.923078 13.395557 28 6 0 0.522757 8.296411 13.582286 29 6 0 0.718278 9.178829 12.516165 30 6 0 1.087153 8.688148 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948564 8.130798 0.459505 33 1 0 4.647520 5.110861 3.293012 34 1 0 1.282539 6.268983 3.235245 35 1 0 -0.184774 9.941771 1.667768 36 1 0 2.662070 8.883323 6.635868 37 1 0 1.583619 4.618165 9.986173 38 1 0 1.213142 5.378378 12.028446 39 1 0 0.553235 6.244524 14.222606 40 1 0 0.579370 10.239678 12.664865 41 1 0 1.240846 9.359632 10.446723 42 1 0 4.764459 8.531463 5.012097 43 1 0 5.076213 6.831570 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145337 5.402282 4.153183 4.679870 7 N 6.506840 5.187264 3.423374 4.004129 4.627361 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614720 4.747002 4.191295 4.212065 10 N 9.328707 14.554875 11.565237 11.689670 11.570505 11 C 7.256604 5.070598 4.619103 4.568129 5.105821 12 C 5.615692 5.256908 4.833482 3.010187 3.678987 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814683 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670428 22 C 1.769911 6.641083 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329050 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724758 7.069510 6.342644 6.259058 26 C 4.674702 10.800049 8.419963 7.289485 7.174661 27 C 6.049221 11.969798 9.430325 8.624889 8.502004 28 C 6.750806 12.172612 9.283893 9.111701 9.004499 29 C 6.299868 11.235623 8.081767 8.380196 8.300461 30 C 4.993850 9.984219 6.884039 6.999970 6.936086 31 C 8.173382 13.478321 10.525546 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049532 33 H 5.087062 5.647035 5.461672 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123835 7.666863 5.200232 5.055203 38 H 4.384649 10.836942 8.801011 7.132857 7.007023 39 H 6.735512 12.825375 10.453324 9.408152 9.270481 40 H 7.131294 11.589002 8.213113 9.008438 8.941292 41 H 4.941494 9.312412 5.944382 6.565594 6.533789 42 H 4.923966 6.213950 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003985 16 C 4.105923 3.687596 3.426778 5.547982 12.852849 17 C 4.704429 4.245035 4.375071 6.593150 13.642993 18 C 5.412908 4.433614 4.861375 6.833113 13.613066 19 C 5.455850 3.959128 4.426220 6.114041 12.849001 20 C 4.903103 3.283759 3.448182 5.019282 12.063049 21 C 5.695692 4.534416 3.753941 2.374380 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750609 24 C 8.871696 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031773 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821624 31 C 14.401591 13.182325 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949475 4.088807 3.569099 5.754415 13.085424 35 H 6.223934 5.331306 5.868822 7.741069 14.256647 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881202 7.718654 3.332259 7.688041 38 H 11.178177 10.536921 9.464338 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477361 40 H 12.605821 11.144083 10.552565 4.838313 3.483999 41 H 10.139396 8.736976 8.110036 2.453989 5.639726 42 H 4.200586 2.485971 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667743 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635061 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599558 2.560171 3.594812 23 C 8.822362 7.251936 5.671778 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034698 6.144088 6.998099 26 C 11.465744 10.063800 8.150915 7.278059 8.207481 27 C 12.719250 11.381338 9.383349 8.532277 9.396844 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971815 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322269 13.208062 11.012204 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777322 2.786058 2.171806 35 H 5.568181 6.355556 6.137495 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670556 6.774474 38 H 11.460162 9.911758 8.189052 7.324072 8.347380 39 H 13.599888 12.176751 10.261531 9.419156 10.328388 40 H 12.340581 11.502782 9.173371 8.396883 8.898940 41 H 9.905697 9.042240 6.747571 5.921354 6.465539 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246235 2.979548 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743256 6.631945 24 C 6.511739 7.600297 7.965217 7.351655 6.274728 25 C 7.810261 8.809565 9.052878 8.381131 7.380228 26 C 8.931484 9.966695 10.302748 9.698616 8.690237 27 C 10.150815 11.123094 11.367432 10.721503 9.768423 28 C 10.383596 11.254671 11.328233 10.592515 9.718874 29 C 9.442452 10.249582 10.209104 9.404617 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740391 12.563285 12.574887 11.821201 10.999283 32 H 4.678245 4.772808 4.967122 4.919568 4.755414 33 H 4.032479 5.125720 6.056070 5.984781 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678721 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976615 10.080026 10.554140 10.035329 8.985720 39 H 11.031967 12.028157 12.332334 11.727538 10.763997 40 H 9.855016 10.564326 10.383415 9.518040 8.774142 41 H 7.452866 8.249882 8.165899 7.306607 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333428 6.746657 7.322655 8.772073 34 H 3.866933 4.577222 6.213443 6.550992 7.915309 35 H 5.999172 7.045126 9.116271 8.855911 9.879650 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500734 33 H 9.647430 10.996084 11.533888 10.819144 9.446566 34 H 8.922514 10.197890 10.571139 9.742745 8.401241 35 H 11.125428 12.142473 12.048384 10.912622 9.775030 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453787 9.565325 8.549954 7.267194 43 H 7.827263 9.079460 9.443457 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955298 4.960930 3.559168 0.000000 35 H 13.250276 5.575902 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377577 6.956355 10.033138 38 H 4.568980 12.464733 9.390118 8.838460 11.407120 39 H 2.663520 14.570514 11.726227 11.011566 13.108709 40 H 2.667009 13.134231 11.431808 10.255662 11.027639 41 H 4.587230 10.723886 8.990721 7.845971 8.912987 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472482 10.382580 8.888072 43 H 3.386476 6.145434 7.774612 9.896395 9.167199 41 42 43 41 H 0.000000 42 H 6.529692 0.000000 43 H 6.794840 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429727223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077234232 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1699 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2008 747. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000598 -0.000000058 -0.000000167 2 9 -0.000000915 0.000001087 0.000000348 3 9 0.000000448 -0.000000153 -0.000000007 4 8 -0.000000801 -0.000000063 -0.000000202 5 1 -0.000000881 0.000000219 -0.000000076 6 7 -0.000001294 -0.000000506 -0.000000493 7 7 -0.000000451 -0.000000552 -0.000000356 8 7 -0.000000661 -0.000000587 -0.000000412 9 7 0.000000315 -0.000000038 0.000000060 10 7 0.000001893 0.000000174 0.000000457 11 6 -0.000000826 -0.000000513 -0.000000405 12 6 -0.000001081 -0.000000547 -0.000000482 13 6 -0.000000331 -0.000000594 -0.000000368 14 6 -0.000000393 -0.000000201 -0.000000113 15 6 -0.000000298 0.000000251 -0.000000007 16 6 -0.000000634 0.000000498 0.000000132 17 6 -0.000000550 0.000000799 0.000000281 18 6 -0.000000117 0.000000791 0.000000361 19 6 0.000000233 0.000000466 0.000000299 20 6 0.000000165 0.000000184 0.000000135 21 6 0.000000022 -0.000000137 -0.000000031 22 6 -0.000000008 -0.000000080 -0.000000094 23 6 -0.000000276 -0.000000038 -0.000000054 24 6 0.000000175 -0.000000004 0.000000022 25 6 0.000000564 0.000000027 0.000000121 26 6 0.000000440 0.000000028 0.000000111 27 6 0.000000800 0.000000067 0.000000185 28 6 0.000001251 0.000000103 0.000000293 29 6 0.000001347 0.000000094 0.000000322 30 6 0.000001011 0.000000070 0.000000242 31 6 0.000001598 0.000000140 0.000000377 32 1 -0.000000820 -0.000000476 -0.000000396 33 1 -0.000001338 -0.000000561 -0.000000538 34 1 -0.000000978 0.000000507 0.000000049 35 1 -0.000000061 0.000001074 0.000000502 36 1 0.000000369 -0.000000151 0.000000004 37 1 -0.000000467 -0.000000019 -0.000000086 38 1 0.000000099 -0.000000025 0.000000008 39 1 0.000000705 0.000000055 0.000000166 40 1 0.000001714 0.000000138 0.000000407 41 1 0.000001092 0.000000070 0.000000247 42 1 0.000000006 -0.000000709 -0.000000340 43 1 -0.000000467 -0.000000829 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= 1.23D-11 DEPred=-2.27D-12 R=-5.42D+00 Trust test=-5.42D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 1 Eigenvalues --- 0.00090 0.00368 0.00544 0.00674 0.01100 Eigenvalues --- 0.01193 0.01432 0.01524 0.01612 0.01830 Eigenvalues --- 0.01843 0.01879 0.01976 0.02088 0.02121 Eigenvalues --- 0.02123 0.02152 0.02182 0.02189 0.02196 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02317 0.02363 0.02432 0.02505 0.02520 Eigenvalues --- 0.02594 0.03540 0.04443 0.05414 0.05490 Eigenvalues --- 0.05640 0.06207 0.06363 0.07228 0.07497 Eigenvalues --- 0.08110 0.08166 0.09300 0.12778 0.13151 Eigenvalues --- 0.15328 0.15668 0.15835 0.15890 0.15987 Eigenvalues --- 0.16002 0.16003 0.16008 0.16030 0.16117 Eigenvalues --- 0.16220 0.16563 0.19641 0.21520 0.22032 Eigenvalues --- 0.22847 0.23084 0.23330 0.23364 0.23650 Eigenvalues --- 0.23919 0.24340 0.24796 0.24899 0.24941 Eigenvalues --- 0.25080 0.25619 0.25858 0.26237 0.26570 Eigenvalues --- 0.27683 0.31519 0.33000 0.34180 0.34691 Eigenvalues --- 0.34935 0.35425 0.35538 0.35805 0.35849 Eigenvalues --- 0.35882 0.35963 0.35991 0.36065 0.36219 Eigenvalues --- 0.36461 0.36537 0.37143 0.38647 0.39871 Eigenvalues --- 0.40511 0.41124 0.41766 0.42541 0.43011 Eigenvalues --- 0.43741 0.44756 0.45240 0.46137 0.46368 Eigenvalues --- 0.46778 0.47254 0.47490 0.47791 0.49344 Eigenvalues --- 0.50291 0.51731 0.52315 0.52833 0.53706 Eigenvalues --- 0.53940 0.54493 0.54669 0.56008 0.57037 Eigenvalues --- 0.60973 0.67687 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.77012242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03304513D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09461 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.904687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355371 1.467771 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823080 6.250503 1.485235 7 7 0 4.793589 8.246660 2.542668 8 7 0 4.713246 7.233138 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200842 15.905143 11 6 0 4.861754 7.604473 1.395133 12 6 0 4.718890 6.055208 2.782124 13 6 0 4.478856 7.502937 4.825541 14 6 0 2.993709 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347462 3.270809 17 6 0 0.558523 8.047964 2.330410 18 6 0 0.530571 9.442690 2.312195 19 6 0 1.358808 10.109773 3.179680 20 6 0 2.142554 9.441791 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071195 6.442376 12.153584 27 6 0 0.701908 6.923082 13.395572 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718222 9.178823 12.516154 30 6 0 1.087096 8.688143 11.278262 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948575 8.130787 0.459509 33 1 0 4.647501 5.110849 3.293012 34 1 0 1.282532 6.268996 3.235240 35 1 0 -0.184751 9.941796 1.667762 36 1 0 2.662074 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986169 38 1 0 1.213248 5.378388 12.028471 39 1 0 0.553340 6.244532 14.222633 40 1 0 0.579271 10.239667 12.664843 41 1 0 1.240746 9.359624 10.446700 42 1 0 4.764464 8.531448 5.012100 43 1 0 5.076205 6.831553 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328705 14.554882 11.565240 11.689669 11.570505 11 C 7.256603 5.070596 4.619105 4.568129 5.105821 12 C 5.615690 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071005 4.887392 4.827540 25 C 3.984971 9.724765 7.069511 6.342644 6.259059 26 C 4.674701 10.800079 8.419960 7.289485 7.174672 27 C 6.049220 11.969826 9.430324 8.624889 8.502013 28 C 6.750805 12.172619 9.283896 9.111701 9.004500 29 C 6.299867 11.235609 8.081773 8.380195 8.300454 30 C 4.993849 9.984202 6.884046 6.999969 6.936078 31 C 8.173381 13.478328 10.525550 10.534347 10.419829 32 H 8.281715 5.305500 5.159197 5.577372 6.049532 33 H 5.087059 5.647033 5.461673 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631955 37 H 2.421530 9.123841 7.666864 5.200233 5.055205 38 H 4.384648 10.836990 8.801004 7.132856 7.007041 39 H 6.735512 12.825417 10.453321 9.408152 9.270495 40 H 7.131293 11.588973 8.213123 9.008437 8.941280 41 H 4.941493 9.312373 5.944392 6.565592 6.533772 42 H 4.923965 6.213949 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105922 3.687596 3.426778 5.547985 12.852854 17 C 4.704427 4.245034 4.375070 6.593155 13.642999 18 C 5.412906 4.433613 4.861374 6.833118 13.613075 19 C 5.455849 3.959128 4.426220 6.114045 12.849009 20 C 4.903103 3.283760 3.448182 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463335 9.483642 3.708945 4.818798 27 C 12.621115 11.673870 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085427 35 H 6.223932 5.331305 5.868821 7.741074 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178162 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477360 40 H 12.605831 11.144101 10.552582 4.838316 3.483999 41 H 10.139408 8.736996 8.110057 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465735 10.063789 8.150899 7.278056 8.207490 27 C 12.719244 11.381328 9.383336 8.532275 9.396853 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971823 10.977871 8.723329 7.906395 8.531138 30 C 10.634783 9.607634 7.385550 6.537023 7.205311 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774477 38 H 11.460146 9.911738 8.189023 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502795 9.173391 8.396888 8.898933 41 H 9.905712 9.042255 6.747597 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065110 5.450816 4.267667 23 C 6.403465 7.596334 8.192028 7.743261 6.631948 24 C 6.511743 7.600303 7.965223 7.351660 6.274730 25 C 7.810265 8.809572 9.052886 8.381137 7.380231 26 C 8.931502 9.966719 10.302772 9.698633 8.690245 27 C 10.150832 11.123117 11.367455 10.721519 9.768431 28 C 10.383601 11.254677 11.328241 10.592522 9.718878 29 C 9.442444 10.249571 10.209095 9.404613 8.571378 30 C 8.121502 8.986282 9.014955 8.226900 7.325933 31 C 11.740395 12.563292 12.574895 11.821209 10.999288 32 H 4.678244 4.772807 4.967121 4.919567 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125502 8.748517 7.655329 38 H 8.976643 10.080064 10.554176 10.035352 8.985730 39 H 11.031991 12.028190 12.332367 11.727560 10.764008 40 H 9.854999 10.564303 10.383394 9.518028 8.774139 41 H 7.452842 8.249851 8.165870 7.306589 6.442619 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322652 8.772070 34 H 3.866933 4.577224 6.213447 6.550996 7.915313 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577475 5.319549 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820177 11.500742 33 H 9.647418 10.996073 11.533885 10.819149 9.446572 34 H 8.922532 10.197907 10.571143 9.742735 8.401230 35 H 11.125458 12.142501 12.048395 10.912612 9.775016 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565324 8.549969 7.267211 43 H 7.827239 9.079439 9.443454 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960929 3.559166 0.000000 35 H 13.250287 5.575900 7.023543 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956358 10.033144 38 H 4.568981 12.464720 9.390097 8.838489 11.407164 39 H 2.663520 14.570505 11.726210 11.011590 13.108750 40 H 2.667009 13.134244 11.431819 10.255643 11.027613 41 H 4.587230 10.723899 8.990735 7.845947 8.912953 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472448 10.382556 8.888100 43 H 3.386476 6.145432 7.774569 9.896364 9.167227 41 42 43 41 H 0.000000 42 H 6.529727 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428795229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076302234 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3195 1104. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3251 2758. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000060 -0.000000116 2 9 -0.000000916 0.000001071 0.000000337 3 9 0.000000474 -0.000000162 0.000000028 4 8 -0.000000812 -0.000000068 -0.000000193 5 1 -0.000000883 0.000000206 -0.000000072 6 7 -0.000001239 -0.000000487 -0.000000498 7 7 -0.000000470 -0.000000559 -0.000000358 8 7 -0.000000622 -0.000000576 -0.000000422 9 7 0.000000312 -0.000000035 0.000000054 10 7 0.000001894 0.000000174 0.000000451 11 6 -0.000000853 -0.000000525 -0.000000424 12 6 -0.000001137 -0.000000551 -0.000000478 13 6 -0.000000354 -0.000000587 -0.000000361 14 6 -0.000000353 -0.000000174 -0.000000169 15 6 -0.000000260 0.000000157 0.000000073 16 6 -0.000000628 0.000000490 0.000000130 17 6 -0.000000556 0.000000786 0.000000280 18 6 -0.000000135 0.000000792 0.000000350 19 6 0.000000197 0.000000563 0.000000260 20 6 0.000000183 0.000000168 0.000000145 21 6 0.000000004 -0.000000093 -0.000000078 22 6 -0.000000073 -0.000000121 -0.000000028 23 6 -0.000000280 -0.000000019 -0.000000084 24 6 0.000000218 -0.000000039 0.000000030 25 6 0.000000547 0.000000020 0.000000115 26 6 0.000000444 0.000000015 0.000000081 27 6 0.000000779 0.000000017 0.000000167 28 6 0.000001251 0.000000102 0.000000292 29 6 0.000001382 0.000000128 0.000000304 30 6 0.000001028 0.000000061 0.000000225 31 6 0.000001586 0.000000156 0.000000425 32 1 -0.000000819 -0.000000477 -0.000000391 33 1 -0.000001331 -0.000000557 -0.000000539 34 1 -0.000000983 0.000000506 0.000000046 35 1 -0.000000065 0.000001070 0.000000510 36 1 0.000000367 -0.000000135 0.000000005 37 1 -0.000000456 0.000000013 -0.000000116 38 1 0.000000072 -0.000000006 0.000000012 39 1 0.000000692 0.000000050 0.000000166 40 1 0.000001723 0.000000149 0.000000412 41 1 0.000001108 0.000000072 0.000000262 42 1 0.000000008 -0.000000706 -0.000000340 43 1 -0.000000468 -0.000000831 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000014 Search for a local minimum. Step number 102 out of a maximum of 236 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -1.32D-11 DEPred=-5.90D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 -1 Eigenvalues --- 0.00079 0.00391 0.00552 0.00679 0.01104 Eigenvalues --- 0.01194 0.01428 0.01524 0.01611 0.01819 Eigenvalues --- 0.01843 0.01879 0.01978 0.02088 0.02121 Eigenvalues --- 0.02121 0.02144 0.02182 0.02189 0.02193 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02311 0.02363 0.02433 0.02506 0.02520 Eigenvalues --- 0.02593 0.03511 0.04440 0.05421 0.05494 Eigenvalues --- 0.05641 0.06206 0.06375 0.07244 0.07500 Eigenvalues --- 0.08109 0.08161 0.09298 0.12803 0.13234 Eigenvalues --- 0.15309 0.15689 0.15831 0.15883 0.15986 Eigenvalues --- 0.16002 0.16003 0.16008 0.16029 0.16114 Eigenvalues --- 0.16232 0.16562 0.19648 0.21527 0.22031 Eigenvalues --- 0.22833 0.23077 0.23338 0.23369 0.23652 Eigenvalues --- 0.23922 0.24356 0.24788 0.24897 0.24942 Eigenvalues --- 0.25087 0.25629 0.25858 0.26237 0.26542 Eigenvalues --- 0.27694 0.31514 0.33005 0.34195 0.34682 Eigenvalues --- 0.34935 0.35422 0.35530 0.35800 0.35845 Eigenvalues --- 0.35881 0.35963 0.35992 0.36063 0.36215 Eigenvalues --- 0.36462 0.36546 0.37121 0.38557 0.39807 Eigenvalues --- 0.40517 0.41083 0.41771 0.42530 0.43011 Eigenvalues --- 0.43733 0.44725 0.45239 0.46136 0.46345 Eigenvalues --- 0.46811 0.47255 0.47486 0.47803 0.49362 Eigenvalues --- 0.50261 0.51724 0.52319 0.52820 0.53684 Eigenvalues --- 0.53856 0.54491 0.54688 0.55993 0.57014 Eigenvalues --- 0.60981 0.67776 1.28730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.99250170D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90220635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08190 -0.00000 0.00000 -0.00006 -0.00006 0.08184 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.739628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202198 7.355339 1.467772 3 9 0 3.056400 10.102787 4.835384 4 8 0 2.796165 5.892595 5.092506 5 1 0 1.848822 5.714509 5.058416 6 7 0 4.823089 6.250516 1.485236 7 7 0 4.793579 8.246675 2.542666 8 7 0 4.713247 7.233154 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200846 15.905142 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718902 6.055223 2.782125 13 6 0 4.478855 7.502952 4.825540 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170712 16 6 0 1.292217 7.347446 3.270810 17 6 0 0.558517 8.047940 2.330410 18 6 0 0.530552 9.442667 2.312193 19 6 0 1.358782 10.109758 3.179677 20 6 0 2.142535 9.441785 4.068036 21 6 0 2.642660 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071127 6.442370 12.153567 27 6 0 0.701839 6.923077 13.395555 28 6 0 0.522759 8.296410 13.582288 29 6 0 0.718292 9.178830 12.516170 30 6 0 1.087166 8.688149 11.278279 31 6 0 0.141121 8.796495 14.864434 32 1 0 4.948564 8.130800 0.459507 33 1 0 4.647523 5.110864 3.293015 34 1 0 1.282543 6.268980 3.235242 35 1 0 -0.184775 9.941765 1.667760 36 1 0 2.662063 8.883324 6.635868 37 1 0 1.583626 4.618165 9.986174 38 1 0 1.213120 5.378376 12.028441 39 1 0 0.553216 6.244522 14.222602 40 1 0 0.579394 10.239680 12.664872 41 1 0 1.240868 9.359633 10.446730 42 1 0 4.764455 8.531467 5.012098 43 1 0 5.076211 6.831575 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153183 4.679870 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328707 14.554885 11.565235 11.689669 11.570506 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603396 4.428985 4.329051 24 C 2.555285 8.505835 6.071004 4.887392 4.827540 25 C 3.984971 9.724765 7.069509 6.342644 6.259059 26 C 4.674702 10.800051 8.419963 7.289485 7.174661 27 C 6.049221 11.969801 9.430325 8.624889 8.502005 28 C 6.750806 12.172620 9.283892 9.111701 9.004501 29 C 6.299868 11.235637 8.081765 8.380196 8.300464 30 C 4.993850 9.984232 6.884038 6.999970 6.936090 31 C 8.173382 13.478330 10.525545 10.534347 10.419831 32 H 8.281714 5.305496 5.159198 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368147 3.631956 37 H 2.421529 9.123841 7.666863 5.200231 5.055205 38 H 4.384649 10.836939 8.801012 7.132857 7.007021 39 H 6.735512 12.825376 10.453325 9.408152 9.270480 40 H 7.131295 11.589019 8.213110 9.008438 8.941297 41 H 4.941495 9.312429 5.944379 6.565594 6.533794 42 H 4.923965 6.213949 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352620 13 C 3.583954 2.421506 1.437730 4.704420 12.134278 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105921 3.687594 3.426777 5.547986 12.852855 17 C 4.704426 4.245032 4.375069 6.593155 13.643000 18 C 5.412907 4.433612 4.861375 6.833118 13.613073 19 C 5.455850 3.959128 4.426220 6.114044 12.849005 20 C 4.903103 3.283759 3.448182 5.019284 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299954 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432668 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000660 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814234 10.111894 4.202456 3.503208 30 C 10.761173 9.499649 8.764406 2.821168 4.821625 31 C 14.401589 13.182324 12.410779 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949472 4.088804 3.569096 5.754419 13.085430 35 H 6.223932 5.331304 5.868821 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242545 8.881200 7.718651 3.332259 7.688042 38 H 11.178178 10.536924 9.464340 4.064025 5.616909 39 H 13.433999 12.586112 11.606036 5.807214 3.477361 40 H 12.605817 11.144079 10.552560 4.838312 3.483999 41 H 10.139393 8.736971 8.110030 2.453987 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976771 43 H 4.005090 3.236683 2.078638 4.667740 11.943419 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719250 11.381338 9.383350 8.532277 9.396846 28 C 12.955013 11.801443 9.641623 8.811632 9.543717 29 C 11.971812 10.977861 8.723313 7.906392 8.531144 30 C 10.634773 9.607623 7.385532 6.537019 7.205319 31 C 14.322267 13.208060 11.012202 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987078 6.583046 5.670556 6.774476 38 H 11.460163 9.911760 8.189056 7.324073 8.347380 39 H 13.599888 12.176752 10.261533 9.419157 10.328388 40 H 12.340578 11.502778 9.173363 8.396882 8.898945 41 H 9.905693 9.042235 6.747562 5.921353 6.465545 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065110 5.450816 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511743 7.600302 7.965222 7.351658 6.274729 25 C 7.810265 8.809571 9.052884 8.381135 7.380230 26 C 8.931485 9.966697 10.302750 9.698618 8.690238 27 C 10.150817 11.123097 11.367435 10.721504 9.768424 28 C 10.383601 11.254677 11.328239 10.592519 9.718876 29 C 9.442460 10.249592 10.209114 9.404624 8.571382 30 C 8.121520 8.986305 9.014977 8.226912 7.325938 31 C 11.740396 12.563292 12.574894 11.821206 10.999285 32 H 4.678241 4.772804 4.967119 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254655 8.451327 9.125501 8.748517 7.655328 38 H 8.976614 10.080024 10.554139 10.035328 8.985720 39 H 11.031968 12.028157 12.332335 11.727539 10.763997 40 H 9.855026 10.564339 10.383428 9.518048 8.774146 41 H 7.452877 8.249896 8.165913 7.306617 6.442631 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577226 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116276 8.855917 9.879657 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169787 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833096 3.577475 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850002 12.820167 11.500733 33 H 9.647430 10.996083 11.533885 10.819140 9.446562 34 H 8.922516 10.197893 10.571145 9.742753 8.401249 35 H 11.125431 12.142476 12.048393 10.912635 9.775043 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565322 8.549948 7.267188 43 H 7.827264 9.079460 9.443453 8.635695 7.310710 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960926 3.559166 0.000000 35 H 13.250286 5.575898 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696672 7.377574 6.956359 10.033144 38 H 4.568980 12.464735 9.390120 8.838459 11.407118 39 H 2.663520 14.570515 11.726227 11.011566 13.108710 40 H 2.667009 13.134229 11.431803 10.255672 11.027656 41 H 4.587230 10.723883 8.990716 7.845982 8.913005 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521204 6.307561 4.943575 4.288181 0.000000 41 H 4.095038 4.776099 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472487 10.382583 8.888064 43 H 3.386476 6.145430 7.774617 9.896397 9.167189 41 42 43 41 H 0.000000 42 H 6.529682 0.000000 43 H 6.794828 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429437736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076944726 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000057 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3002 912. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000593 -0.000000114 -0.000000212 2 9 -0.000000887 0.000001116 0.000000386 3 9 0.000000450 -0.000000156 0.000000004 4 8 -0.000000891 -0.000000122 -0.000000204 5 1 -0.000000796 0.000000227 -0.000000066 6 7 -0.000001326 -0.000000513 -0.000000460 7 7 -0.000000446 -0.000000552 -0.000000377 8 7 -0.000000696 -0.000000598 -0.000000368 9 7 0.000000322 -0.000000050 0.000000023 10 7 0.000001878 0.000000179 0.000000473 11 6 -0.000000799 -0.000000491 -0.000000433 12 6 -0.000001051 -0.000000571 -0.000000526 13 6 -0.000000342 -0.000000610 -0.000000378 14 6 -0.000000272 -0.000000196 -0.000000098 15 6 -0.000000333 0.000000300 0.000000001 16 6 -0.000000668 0.000000490 0.000000112 17 6 -0.000000580 0.000000698 0.000000231 18 6 -0.000000103 0.000000851 0.000000381 19 6 0.000000280 0.000000432 0.000000330 20 6 0.000000122 0.000000226 0.000000096 21 6 -0.000000003 -0.000000120 -0.000000046 22 6 -0.000000032 -0.000000016 -0.000000051 23 6 -0.000000281 -0.000000018 -0.000000004 24 6 0.000000173 -0.000000021 -0.000000005 25 6 0.000000562 0.000000017 0.000000131 26 6 0.000000444 0.000000013 0.000000131 27 6 0.000000804 0.000000049 0.000000196 28 6 0.000001238 0.000000118 0.000000308 29 6 0.000001344 0.000000097 0.000000297 30 6 0.000000995 0.000000105 0.000000261 31 6 0.000001627 0.000000125 0.000000340 32 1 -0.000000823 -0.000000476 -0.000000382 33 1 -0.000001338 -0.000000543 -0.000000537 34 1 -0.000000974 0.000000519 0.000000051 35 1 -0.000000064 0.000001067 0.000000504 36 1 0.000000383 -0.000000150 -0.000000007 37 1 -0.000000470 -0.000000016 -0.000000087 38 1 0.000000106 -0.000000014 0.000000013 39 1 0.000000711 0.000000063 0.000000154 40 1 0.000001713 0.000000124 0.000000403 41 1 0.000001087 0.000000061 0.000000254 42 1 0.000000006 -0.000000721 -0.000000340 43 1 -0.000000477 -0.000000808 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000024 Search for a local minimum. Step number 103 out of a maximum of 236 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 3.09D-11 DEPred=-7.74D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00114 0.00336 0.00551 0.00661 0.01097 Eigenvalues --- 0.01191 0.01426 0.01526 0.01611 0.01829 Eigenvalues --- 0.01843 0.01879 0.01977 0.02086 0.02121 Eigenvalues --- 0.02122 0.02146 0.02183 0.02189 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02308 Eigenvalues --- 0.02318 0.02363 0.02433 0.02505 0.02520 Eigenvalues --- 0.02594 0.03512 0.04444 0.05424 0.05491 Eigenvalues --- 0.05632 0.06169 0.06365 0.07225 0.07446 Eigenvalues --- 0.08106 0.08150 0.09295 0.12802 0.13244 Eigenvalues --- 0.15225 0.15689 0.15825 0.15877 0.15986 Eigenvalues --- 0.16001 0.16003 0.16008 0.16028 0.16105 Eigenvalues --- 0.16235 0.16498 0.19613 0.21489 0.22028 Eigenvalues --- 0.22823 0.23074 0.23346 0.23368 0.23652 Eigenvalues --- 0.23916 0.24359 0.24788 0.24894 0.24940 Eigenvalues --- 0.25089 0.25633 0.25858 0.26230 0.26567 Eigenvalues --- 0.27682 0.31465 0.33024 0.34210 0.34664 Eigenvalues --- 0.34933 0.35420 0.35525 0.35797 0.35844 Eigenvalues --- 0.35881 0.35962 0.35990 0.36063 0.36211 Eigenvalues --- 0.36460 0.36549 0.37080 0.38486 0.39789 Eigenvalues --- 0.40449 0.41085 0.41764 0.42533 0.43011 Eigenvalues --- 0.43725 0.44687 0.45238 0.46139 0.46341 Eigenvalues --- 0.46823 0.47253 0.47478 0.47810 0.49348 Eigenvalues --- 0.50262 0.51704 0.52319 0.52801 0.53637 Eigenvalues --- 0.53790 0.54434 0.54682 0.55985 0.57001 Eigenvalues --- 0.60943 0.67767 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.33840963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13912126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00589 D79 -3.05952 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08184 0.00000 0.00000 0.00007 0.00007 0.08191 D81 0.09459 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04723 0.00000 0.00000 0.00007 0.00007 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.285296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230119 5.329647 7.763647 2 9 0 -0.202191 7.355373 1.467759 3 9 0 3.056420 10.102786 4.835390 4 8 0 2.796144 5.892594 5.092503 5 1 0 1.848800 5.714518 5.058411 6 7 0 4.823080 6.250501 1.485239 7 7 0 4.793590 8.246659 2.542671 8 7 0 4.713245 7.233137 3.432944 9 7 0 1.924705 7.702227 8.771195 10 7 0 -0.168752 9.200840 15.905147 11 6 0 4.861755 7.604471 1.395136 12 6 0 4.718889 6.055206 2.782128 13 6 0 4.478851 7.502936 4.825544 14 6 0 2.993703 7.285385 5.184841 15 6 0 2.087086 8.056263 4.170710 16 6 0 1.292217 7.347463 3.270803 17 6 0 0.558528 8.047966 2.330402 18 6 0 0.530577 9.442692 2.312185 19 6 0 1.358809 10.109774 3.179675 20 6 0 2.142552 9.441793 4.068036 21 6 0 2.642656 7.810297 6.510543 22 6 0 2.259798 7.094263 7.630108 23 6 0 1.764490 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080970 26 6 0 1.071202 6.442376 12.153587 27 6 0 0.701917 6.923081 13.395575 28 6 0 0.522762 8.296408 13.582291 29 6 0 0.718219 9.178821 12.516155 30 6 0 1.087092 8.688142 11.278262 31 6 0 0.141125 8.796491 14.864439 32 1 0 4.948578 8.130784 0.459513 33 1 0 4.647499 5.110847 3.293016 34 1 0 1.282534 6.268997 3.235234 35 1 0 -0.184742 9.941798 1.667749 36 1 0 2.662067 8.883322 6.635870 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213260 5.378388 12.028475 39 1 0 0.553354 6.244531 14.222637 40 1 0 0.579263 10.239666 12.664844 41 1 0 1.240737 9.359623 10.446700 42 1 0 4.764460 8.531448 5.012104 43 1 0 5.076199 6.831552 5.439864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046836 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758954 4.448792 4.556860 0.964538 0.000000 6 N 6.854912 5.145328 5.402286 4.153182 4.679870 7 N 6.506837 5.187258 3.423379 4.004129 4.627361 8 N 5.342675 5.295130 3.598167 2.868182 3.626761 9 N 2.595683 7.614734 4.747001 4.191295 4.212067 10 N 9.328705 14.554897 11.565239 11.689669 11.570506 11 C 7.256601 5.070589 4.619108 4.568127 5.105821 12 C 5.615687 5.256903 4.833486 3.010186 3.678987 13 C 4.290971 5.762695 2.963550 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456406 2.515664 16 C 5.013670 2.341855 3.626589 2.774352 2.484318 17 C 6.301081 1.342583 4.091053 4.157133 3.814684 18 C 7.037330 2.367890 3.630725 5.046400 4.814431 19 C 6.679940 3.599181 2.371354 4.848654 4.804999 20 C 5.529462 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807735 2.869293 2.389975 2.670428 22 C 1.769911 6.641092 4.182854 2.858516 2.947242 23 C 1.690541 8.364387 6.603397 4.428986 4.329054 24 C 2.555284 8.505846 6.071004 4.887391 4.827542 25 C 3.984971 9.724777 7.069510 6.342644 6.259061 26 C 4.674701 10.800093 8.419959 7.289485 7.174674 27 C 6.049220 11.969841 9.430323 8.624889 8.502016 28 C 6.750804 12.172633 9.283895 9.111701 9.004502 29 C 6.299867 11.235620 8.081772 8.380195 8.300454 30 C 4.993849 9.984212 6.884045 6.999969 6.936078 31 C 8.173381 13.478342 10.525549 10.534347 10.419831 32 H 8.281712 5.305491 5.159201 5.577370 6.049531 33 H 5.087056 5.647030 5.461675 2.697554 3.363593 34 H 4.720892 2.551193 4.517201 2.425313 1.987984 35 H 8.016450 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123851 7.666863 5.200233 5.055208 38 H 4.384648 10.837005 8.801002 7.132856 7.007045 39 H 6.735512 12.825433 10.453320 9.408152 9.270498 40 H 7.131293 11.588982 8.213123 9.008437 8.941280 41 H 4.941493 9.312381 5.944392 6.565592 6.533772 42 H 4.923962 6.213948 2.327602 3.293065 4.054418 43 H 3.969365 6.626719 3.891769 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040937 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704417 12.134277 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616944 12.003994 16 C 4.105917 3.687592 3.426775 5.547991 12.852863 17 C 4.704422 4.245030 4.375067 6.593162 13.643011 18 C 5.412903 4.433610 4.861373 6.833126 13.613087 19 C 5.455848 3.959127 4.426220 6.114051 12.849017 20 C 4.903103 3.283760 3.448183 5.019288 12.063058 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711315 5.799149 4.863627 1.335660 8.877601 23 C 8.501368 7.970774 6.863667 2.299955 7.750607 24 C 8.871692 7.989647 7.031736 1.340901 6.842422 25 C 10.289099 9.285014 8.389390 2.432669 5.374358 26 C 11.310484 10.463331 9.483638 3.708945 4.818798 27 C 12.621112 11.673867 10.744344 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111906 4.202459 3.503208 30 C 10.761180 9.499662 8.764419 2.821172 4.821624 31 C 14.401588 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949467 4.088802 3.569094 5.754424 13.085436 35 H 6.223927 5.331301 5.868818 7.741084 14.256675 36 H 6.175007 4.658648 4.145983 2.549177 9.697105 37 H 9.242543 8.881199 7.718649 3.332259 7.688036 38 H 11.178157 10.536897 9.464309 4.064019 5.616910 39 H 13.433983 12.586093 11.606013 5.807212 3.477361 40 H 12.605831 11.144101 10.552582 4.838317 3.483999 41 H 10.139408 8.736997 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976771 43 H 4.005090 3.236683 2.078637 4.667735 11.943416 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543402 0.000000 15 C 3.950533 3.585913 2.540771 1.563544 0.000000 16 C 4.040517 3.694700 3.549088 2.561728 1.394291 17 C 4.425965 4.635057 4.678860 3.828764 2.392340 18 C 4.793657 5.407205 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417432 22 C 6.775349 5.534408 3.599554 2.560170 3.594817 23 C 8.822358 7.251930 5.671772 4.726471 5.816653 24 C 8.984421 7.652577 5.718217 4.781010 5.730816 25 C 10.335720 9.076469 7.034692 6.144088 6.998107 26 C 11.465732 10.063785 8.150894 7.278055 8.207496 27 C 12.719241 11.381324 9.383331 8.532274 9.396858 28 C 12.955014 11.801440 9.641621 8.811633 9.543723 29 C 11.971822 10.977869 8.723327 7.906395 8.531142 30 C 10.634783 9.607632 7.385548 6.537023 7.205315 31 C 14.322268 13.208058 11.012200 10.203688 10.894519 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240315 3.472686 3.777319 2.786057 2.171806 35 H 5.568173 6.355551 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663014 37 H 9.667999 7.987075 6.583043 5.670557 6.774481 38 H 11.460141 9.911733 8.189017 7.324065 8.347398 39 H 13.599873 12.176731 10.261505 9.419153 10.328405 40 H 12.340595 11.502794 9.173390 8.396888 8.898937 41 H 9.905712 9.042255 6.747597 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540313 4.676928 4.975118 4.246238 2.979551 22 C 4.472567 5.647190 6.065115 5.450820 4.267669 23 C 6.403472 7.596343 8.192037 7.743266 6.631951 24 C 6.511750 7.600312 7.965232 7.351666 6.274734 25 C 7.810273 8.809582 9.052896 8.381144 7.380235 26 C 8.931511 9.966731 10.302784 9.698641 8.690249 27 C 10.150841 11.123129 11.367468 10.721527 9.768435 28 C 10.383609 11.254688 11.328253 10.592530 9.718882 29 C 9.442451 10.249581 10.209105 9.404621 8.571382 30 C 8.121509 8.986290 9.014965 8.226906 7.325937 31 C 11.740404 12.563304 12.574908 11.821217 10.999292 32 H 4.678238 4.772800 4.967115 4.919565 4.755414 33 H 4.032475 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944493 4.864129 4.852875 3.892036 2.678723 37 H 7.254662 8.451336 9.125510 8.748523 7.655332 38 H 8.976653 10.080076 10.554189 10.035360 8.985734 39 H 11.032001 12.028203 12.332381 11.727569 10.764013 40 H 9.855006 10.564311 10.383403 9.518035 8.774142 41 H 7.452847 8.249857 8.165877 7.306594 6.442622 42 H 4.060839 5.011501 5.103498 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483437 7.727958 9.833635 9.944387 11.271181 33 H 4.653913 5.333424 6.746650 7.322649 8.772067 34 H 3.866936 4.577229 6.213454 6.551003 7.915321 35 H 5.999177 7.045137 9.116288 8.855930 9.879672 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897791 6.110155 5.919045 7.109610 43 H 2.833095 3.577471 5.319542 5.504422 6.824484 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647413 10.996068 11.533881 10.819147 9.446570 34 H 8.922542 10.197916 10.571151 9.742742 8.401236 35 H 11.125473 12.142517 12.048410 10.912625 9.775028 36 H 6.239734 7.306049 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306934 9.453766 9.565320 8.549967 7.267209 43 H 7.827230 9.079431 9.443448 8.635714 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955310 4.960922 3.559163 0.000000 35 H 13.250303 5.575892 7.023541 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505789 5.822964 37 H 6.583055 10.696672 7.377571 6.956366 10.033155 38 H 4.568981 12.464716 9.390091 8.838499 11.407180 39 H 2.663520 14.570503 11.726205 11.011600 13.108768 40 H 2.667009 13.134245 11.431818 10.255649 11.027625 41 H 4.587230 10.723900 8.990734 7.845952 8.912962 42 H 10.886412 4.573895 3.830072 4.516609 6.137458 43 H 10.818435 5.148610 2.784522 4.423658 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776090 4.284039 4.943076 2.476325 42 H 2.679643 7.083290 8.472441 10.382550 8.888099 43 H 3.386476 6.145425 7.774559 9.896355 9.167224 41 42 43 41 H 0.000000 42 H 6.529727 0.000000 43 H 6.794874 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427991498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075498473 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000062 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000543 -0.000000132 -0.000000169 2 9 -0.000000875 0.000001108 0.000000377 3 9 0.000000492 -0.000000188 0.000000033 4 8 -0.000000914 -0.000000183 -0.000000166 5 1 -0.000000777 0.000000222 -0.000000068 6 7 -0.000001242 -0.000000526 -0.000000456 7 7 -0.000000489 -0.000000558 -0.000000405 8 7 -0.000000657 -0.000000611 -0.000000390 9 7 0.000000349 -0.000000055 -0.000000085 10 7 0.000001876 0.000000188 0.000000489 11 6 -0.000000824 -0.000000449 -0.000000418 12 6 -0.000001135 -0.000000576 -0.000000539 13 6 -0.000000413 -0.000000629 -0.000000360 14 6 -0.000000183 -0.000000047 -0.000000182 15 6 -0.000000314 0.000000170 0.000000107 16 6 -0.000000625 0.000000541 0.000000125 17 6 -0.000000601 0.000000683 0.000000208 18 6 -0.000000096 0.000000879 0.000000404 19 6 0.000000247 0.000000483 0.000000273 20 6 0.000000105 0.000000201 0.000000095 21 6 -0.000000050 -0.000000107 -0.000000108 22 6 -0.000000120 0.000000025 0.000000028 23 6 -0.000000294 0.000000001 -0.000000066 24 6 0.000000212 -0.000000062 0.000000088 25 6 0.000000542 0.000000018 0.000000123 26 6 0.000000447 -0.000000006 0.000000098 27 6 0.000000762 0.000000087 0.000000213 28 6 0.000001231 0.000000127 0.000000337 29 6 0.000001368 0.000000103 0.000000344 30 6 0.000001013 0.000000102 0.000000257 31 6 0.000001648 0.000000090 0.000000270 32 1 -0.000000820 -0.000000479 -0.000000384 33 1 -0.000001337 -0.000000534 -0.000000526 34 1 -0.000000987 0.000000512 0.000000052 35 1 -0.000000075 0.000001050 0.000000520 36 1 0.000000385 -0.000000149 -0.000000004 37 1 -0.000000463 -0.000000017 -0.000000099 38 1 0.000000077 -0.000000014 0.000000013 39 1 0.000000701 0.000000056 0.000000140 40 1 0.000001728 0.000000122 0.000000398 41 1 0.000001108 0.000000067 0.000000257 42 1 0.000000009 -0.000000707 -0.000000339 43 1 -0.000000463 -0.000000806 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000025 Search for a local minimum. Step number 104 out of a maximum of 236 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -4.23D-11 DEPred=-1.29D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 Eigenvalues --- 0.00094 0.00349 0.00544 0.00668 0.01106 Eigenvalues --- 0.01191 0.01428 0.01527 0.01611 0.01828 Eigenvalues --- 0.01843 0.01879 0.01986 0.02089 0.02121 Eigenvalues --- 0.02122 0.02144 0.02182 0.02189 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02316 0.02364 0.02434 0.02504 0.02520 Eigenvalues --- 0.02591 0.03539 0.04442 0.05437 0.05484 Eigenvalues --- 0.05637 0.06195 0.06368 0.07234 0.07457 Eigenvalues --- 0.08111 0.08152 0.09300 0.12803 0.13240 Eigenvalues --- 0.15306 0.15675 0.15840 0.15880 0.15987 Eigenvalues --- 0.16001 0.16003 0.16008 0.16029 0.16109 Eigenvalues --- 0.16227 0.16526 0.19621 0.21562 0.22028 Eigenvalues --- 0.22847 0.23076 0.23346 0.23387 0.23655 Eigenvalues --- 0.23918 0.24361 0.24797 0.24901 0.24941 Eigenvalues --- 0.25091 0.25641 0.25858 0.26234 0.26597 Eigenvalues --- 0.27682 0.31534 0.33047 0.34185 0.34601 Eigenvalues --- 0.34929 0.35421 0.35531 0.35804 0.35848 Eigenvalues --- 0.35882 0.35962 0.35991 0.36066 0.36217 Eigenvalues --- 0.36460 0.36543 0.37057 0.38582 0.39765 Eigenvalues --- 0.40588 0.41126 0.41789 0.42571 0.43013 Eigenvalues --- 0.43708 0.44727 0.45233 0.46140 0.46353 Eigenvalues --- 0.46830 0.47254 0.47511 0.47822 0.49351 Eigenvalues --- 0.50260 0.51695 0.52304 0.52817 0.53699 Eigenvalues --- 0.53761 0.54496 0.54682 0.55998 0.56999 Eigenvalues --- 0.60923 0.67569 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.41978971D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.42057005D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08882 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00004 -0.00004 -3.05950 D80 0.08191 -0.00000 0.00000 -0.00004 -0.00004 0.08187 D81 0.09467 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04716 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.709744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329646 7.763649 2 9 0 -0.202205 7.355354 1.467780 3 9 0 3.056417 10.102784 4.835385 4 8 0 2.796163 5.892593 5.092505 5 1 0 1.848820 5.714511 5.058417 6 7 0 4.823083 6.250512 1.485232 7 7 0 4.793583 8.246669 2.542664 8 7 0 4.713247 7.233147 3.432937 9 7 0 1.924710 7.702227 8.771194 10 7 0 -0.168763 9.200845 15.905139 11 6 0 4.861749 7.604482 1.395129 12 6 0 4.718897 6.055217 2.782121 13 6 0 4.478859 7.502945 4.825538 14 6 0 2.993714 7.285385 5.184842 15 6 0 2.087087 8.056257 4.170715 16 6 0 1.292215 7.347452 3.270815 17 6 0 0.558516 8.047950 2.330417 18 6 0 0.530558 9.442677 2.312200 19 6 0 1.358794 10.109764 3.179682 20 6 0 2.142546 9.441787 4.068039 21 6 0 2.642665 7.810297 6.510543 22 6 0 2.259808 7.094262 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071154 6.442373 12.153573 27 6 0 0.701865 6.923080 13.395560 28 6 0 0.522756 8.296411 13.582286 29 6 0 0.718261 9.178827 12.516161 30 6 0 1.087136 8.688147 11.278270 31 6 0 0.141116 8.796495 14.864432 32 1 0 4.948566 8.130796 0.459505 33 1 0 4.647514 5.110857 3.293010 34 1 0 1.282536 6.268986 3.235247 35 1 0 -0.184769 9.941779 1.667770 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213173 5.378381 12.028453 39 1 0 0.553264 6.244527 14.222613 40 1 0 0.579340 10.239675 12.664857 41 1 0 1.240817 9.359629 10.446716 42 1 0 4.764462 8.531458 5.012097 43 1 0 5.076213 6.831564 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854917 5.145338 5.402281 4.153183 4.679871 7 N 6.506840 5.187265 3.423372 4.004130 4.627361 8 N 5.342679 5.295135 3.598162 2.868182 3.626760 9 N 2.595683 7.614718 4.747002 4.191295 4.212064 10 N 9.328706 14.554871 11.565239 11.689669 11.570503 11 C 7.256605 5.070599 4.619102 4.568129 5.105822 12 C 5.615692 5.256909 4.833481 3.010187 3.678987 13 C 4.290976 5.762697 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157134 3.814683 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807729 2.869293 2.389976 2.670427 22 C 1.769911 6.641082 4.182854 2.858516 2.947239 23 C 1.690541 8.364369 6.603397 4.428986 4.329049 24 C 2.555285 8.505828 6.071005 4.887392 4.827538 25 C 3.984971 9.724756 7.069511 6.342644 6.259057 26 C 4.674702 10.800053 8.419963 7.289485 7.174663 27 C 6.049220 11.969801 9.430326 8.624889 8.502006 28 C 6.750805 12.172609 9.283895 9.111701 9.004498 29 C 6.299868 11.235614 8.081769 8.380196 8.300457 30 C 4.993850 9.984210 6.884042 6.999970 6.936082 31 C 8.173381 13.478317 10.525548 10.534347 10.419827 32 H 8.281716 5.305504 5.159194 5.577372 6.049533 33 H 5.087062 5.647035 5.461671 2.697554 3.363592 34 H 4.720883 2.551193 4.517201 2.425314 1.987982 35 H 8.016438 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210054 3.368147 3.631955 37 H 2.421529 9.123834 7.666864 5.200232 5.055202 38 H 4.384649 10.836952 8.801010 7.132857 7.007027 39 H 6.735512 12.825382 10.453324 9.408152 9.270484 40 H 7.131294 11.588988 8.213117 9.008437 8.941287 41 H 4.941494 9.312396 5.944386 6.565593 6.533783 42 H 4.923966 6.213951 2.327598 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616937 12.003985 16 C 4.105924 3.687597 3.426779 5.547980 12.852847 17 C 4.704429 4.245036 4.375071 6.593149 13.642990 18 C 5.412908 4.433614 4.861375 6.833112 13.613064 19 C 5.455849 3.959127 4.426220 6.114041 12.849000 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695692 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871697 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310495 10.463343 9.483653 3.708946 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000663 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401592 13.182326 12.410783 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949477 4.088809 3.569100 5.754414 13.085421 35 H 6.223934 5.331306 5.868822 7.741067 14.256645 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881202 7.718654 3.332259 7.688039 38 H 11.178174 10.536916 9.464332 4.064023 5.616909 39 H 13.433997 12.586107 11.606031 5.807214 3.477360 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736982 8.110043 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783579 11.976776 43 H 4.005090 3.236683 2.078638 4.667744 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694705 3.549091 2.561728 1.394291 17 C 4.425973 4.635061 4.678862 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792672 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534412 3.599558 2.560170 3.594811 23 C 8.822362 7.251936 5.671778 4.726471 5.816646 24 C 8.984424 7.652583 5.718224 4.781010 5.730808 25 C 10.335723 9.076475 7.034699 6.144088 6.998099 26 C 11.465742 10.063798 8.150912 7.278058 8.207483 27 C 12.719249 11.381337 9.383347 8.532276 9.396845 28 C 12.955015 11.801445 9.641627 8.811633 9.543714 29 C 11.971817 10.977867 8.723323 7.906393 8.531138 30 C 10.634778 9.607630 7.385542 6.537021 7.205312 31 C 14.322269 13.208063 11.012206 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240324 3.472693 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663011 37 H 9.668003 7.987081 6.583049 5.670556 6.774474 38 H 11.460158 9.911754 8.189045 7.324070 8.347383 39 H 13.599885 12.176748 10.261526 9.419156 10.328390 40 H 12.340585 11.502787 9.173378 8.396884 8.898936 41 H 9.905701 9.042245 6.747579 5.921356 6.465535 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676923 4.975113 4.246234 2.979548 22 C 4.472559 5.647180 6.065106 5.450813 4.267665 23 C 6.403460 7.596328 8.192022 7.743256 6.631945 24 C 6.511738 7.600296 7.965216 7.351655 6.274727 25 C 7.810259 8.809564 9.052877 8.381131 7.380228 26 C 8.931486 9.966698 10.302752 9.698619 8.690238 27 C 10.150817 11.123097 11.367435 10.721505 9.768424 28 C 10.383594 11.254668 11.328231 10.592515 9.718874 29 C 9.442446 10.249575 10.209097 9.404614 8.571377 30 C 8.121506 8.986287 9.014960 8.226902 7.325933 31 C 11.740388 12.563283 12.574885 11.821201 10.999283 32 H 4.678246 4.772809 4.967122 4.919567 4.755413 33 H 4.032478 5.125720 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254650 8.451321 9.125496 8.748514 7.655327 38 H 8.976621 10.080034 10.554148 10.035334 8.985722 39 H 11.031971 12.028162 12.332340 11.727543 10.763999 40 H 9.855008 10.564315 10.383405 9.518034 8.774140 41 H 7.452856 8.249869 8.165887 7.306599 6.442623 42 H 4.060842 5.011503 5.103500 4.177005 2.931619 43 H 4.391984 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866932 4.577221 6.213442 6.550990 7.915307 35 H 5.999171 7.045125 9.116270 8.855910 9.879649 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919052 7.109616 43 H 2.833098 3.577478 5.319553 5.504434 6.824496 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820171 11.500737 33 H 9.647428 10.996082 11.533889 10.819147 9.446569 34 H 8.922516 10.197892 10.571137 9.742739 8.401235 35 H 11.125433 12.142476 12.048382 10.912614 9.775021 36 H 6.239738 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306954 9.453784 9.565326 8.549960 7.267201 43 H 7.827258 9.079456 9.443459 8.635710 7.310726 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955296 4.960932 3.559168 0.000000 35 H 13.250274 5.575902 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505786 5.822959 37 H 6.583058 10.696675 7.377578 6.956353 10.033137 38 H 4.568980 12.464730 9.390114 8.838465 11.407129 39 H 2.663520 14.570512 11.726224 11.011569 13.108717 40 H 2.667009 13.134235 11.431813 10.255653 11.027626 41 H 4.587230 10.723889 8.990726 7.845961 8.912973 42 H 10.886418 4.573895 3.830071 4.516612 6.137460 43 H 10.818446 5.148610 2.784522 4.423662 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083296 8.472473 10.382575 8.888082 43 H 3.386477 6.145435 7.774602 9.896389 9.167210 41 42 43 41 H 0.000000 42 H 6.529704 0.000000 43 H 6.794853 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430109538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077616541 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000039 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1400. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000609 -0.000000051 -0.000000153 2 9 -0.000000919 0.000001077 0.000000339 3 9 0.000000471 -0.000000128 0.000000018 4 8 -0.000000776 -0.000000048 -0.000000205 5 1 -0.000000901 0.000000209 -0.000000078 6 7 -0.000001301 -0.000000506 -0.000000513 7 7 -0.000000457 -0.000000561 -0.000000353 8 7 -0.000000650 -0.000000580 -0.000000431 9 7 0.000000312 -0.000000012 0.000000073 10 7 0.000001898 0.000000175 0.000000459 11 6 -0.000000819 -0.000000506 -0.000000400 12 6 -0.000001078 -0.000000545 -0.000000452 13 6 -0.000000337 -0.000000589 -0.000000355 14 6 -0.000000430 -0.000000180 -0.000000138 15 6 -0.000000296 0.000000198 -0.000000020 16 6 -0.000000623 0.000000507 0.000000133 17 6 -0.000000533 0.000000881 0.000000314 18 6 -0.000000116 0.000000789 0.000000374 19 6 0.000000188 0.000000405 0.000000252 20 6 0.000000147 0.000000185 0.000000122 21 6 0.000000045 -0.000000151 -0.000000046 22 6 -0.000000002 -0.000000108 -0.000000076 23 6 -0.000000270 -0.000000058 -0.000000055 24 6 0.000000169 -0.000000005 0.000000008 25 6 0.000000568 0.000000027 0.000000126 26 6 0.000000434 0.000000014 0.000000115 27 6 0.000000800 0.000000082 0.000000185 28 6 0.000001250 0.000000103 0.000000305 29 6 0.000001342 0.000000093 0.000000345 30 6 0.000001019 0.000000076 0.000000229 31 6 0.000001593 0.000000136 0.000000364 32 1 -0.000000820 -0.000000478 -0.000000398 33 1 -0.000001336 -0.000000567 -0.000000537 34 1 -0.000000981 0.000000509 0.000000048 35 1 -0.000000042 0.000001061 0.000000513 36 1 0.000000364 -0.000000135 0.000000012 37 1 -0.000000463 -0.000000015 -0.000000088 38 1 0.000000099 -0.000000025 0.000000003 39 1 0.000000705 0.000000050 0.000000164 40 1 0.000001716 0.000000142 0.000000404 41 1 0.000001094 0.000000072 0.000000242 42 1 0.000000010 -0.000000707 -0.000000338 43 1 -0.000000465 -0.000000837 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 6.37D-11 DEPred=-4.71D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00091 0.00362 0.00541 0.00673 0.01102 Eigenvalues --- 0.01190 0.01427 0.01523 0.01611 0.01829 Eigenvalues --- 0.01843 0.01879 0.01981 0.02088 0.02122 Eigenvalues --- 0.02123 0.02151 0.02182 0.02189 0.02196 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02322 0.02363 0.02432 0.02505 0.02521 Eigenvalues --- 0.02593 0.03532 0.04452 0.05436 0.05471 Eigenvalues --- 0.05650 0.06186 0.06360 0.07225 0.07481 Eigenvalues --- 0.08108 0.08155 0.09298 0.12810 0.13237 Eigenvalues --- 0.15312 0.15668 0.15835 0.15874 0.15988 Eigenvalues --- 0.16002 0.16004 0.16009 0.16031 0.16109 Eigenvalues --- 0.16233 0.16565 0.19692 0.21515 0.22028 Eigenvalues --- 0.22817 0.23072 0.23339 0.23366 0.23651 Eigenvalues --- 0.23915 0.24340 0.24795 0.24897 0.24943 Eigenvalues --- 0.25093 0.25628 0.25858 0.26233 0.26553 Eigenvalues --- 0.27679 0.31529 0.33027 0.34199 0.34651 Eigenvalues --- 0.34937 0.35420 0.35526 0.35800 0.35846 Eigenvalues --- 0.35882 0.35961 0.35993 0.36068 0.36224 Eigenvalues --- 0.36461 0.36546 0.37148 0.38512 0.39790 Eigenvalues --- 0.40543 0.41109 0.41802 0.42571 0.43011 Eigenvalues --- 0.43702 0.44697 0.45218 0.46133 0.46351 Eigenvalues --- 0.46826 0.47254 0.47473 0.47814 0.49394 Eigenvalues --- 0.50194 0.51679 0.52322 0.52849 0.53694 Eigenvalues --- 0.53785 0.54545 0.54696 0.56016 0.57002 Eigenvalues --- 0.60972 0.67710 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.44252055D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12698119D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.685714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202197 7.355373 1.467768 3 9 0 3.056425 10.102784 4.835389 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848805 5.714516 5.058412 6 7 0 4.823080 6.250502 1.485236 7 7 0 4.793590 8.246659 2.542669 8 7 0 4.713246 7.233137 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200842 15.905144 11 6 0 4.861754 7.604472 1.395133 12 6 0 4.718890 6.055207 2.782125 13 6 0 4.478855 7.502936 4.825542 14 6 0 2.993708 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170712 16 6 0 1.292216 7.347463 3.270808 17 6 0 0.558524 8.047965 2.330409 18 6 0 0.530573 9.442692 2.312193 19 6 0 1.358809 10.109773 3.179680 20 6 0 2.142554 9.441792 4.068038 21 6 0 2.642660 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071198 6.442376 12.153585 27 6 0 0.701912 6.923082 13.395573 28 6 0 0.522759 8.296409 13.582289 29 6 0 0.718220 9.178822 12.516153 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141121 8.796492 14.864436 32 1 0 4.948576 8.130786 0.459510 33 1 0 4.647500 5.110848 3.293013 34 1 0 1.282532 6.268996 3.235238 35 1 0 -0.184748 9.941798 1.667760 36 1 0 2.662073 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213254 5.378388 12.028473 39 1 0 0.553346 6.244532 14.222635 40 1 0 0.579266 10.239667 12.664842 41 1 0 1.240741 9.359623 10.446699 42 1 0 4.764463 8.531448 5.012101 43 1 0 5.076203 6.831552 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145334 5.402284 4.153182 4.679870 7 N 6.506839 5.187262 3.423376 4.004129 4.627361 8 N 5.342677 5.295132 3.598165 2.868181 3.626760 9 N 2.595683 7.614726 4.747002 4.191295 4.212066 10 N 9.328705 14.554885 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619106 4.568128 5.105821 12 C 5.615689 5.256906 4.833484 3.010187 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013667 2.341855 3.626588 2.774353 2.484318 17 C 6.301077 1.342583 4.091053 4.157134 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599180 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428986 4.329053 24 C 2.555285 8.505838 6.071005 4.887392 4.827541 25 C 3.984971 9.724768 7.069510 6.342644 6.259060 26 C 4.674701 10.800083 8.419959 7.289485 7.174673 27 C 6.049220 11.969830 9.430323 8.624889 8.502014 28 C 6.750804 12.172622 9.283895 9.111701 9.004501 29 C 6.299867 11.235611 8.081773 8.380195 8.300454 30 C 4.993849 9.984203 6.884045 6.999969 6.936078 31 C 8.173380 13.478331 10.525549 10.534347 10.419830 32 H 8.281714 5.305499 5.159199 5.577371 6.049532 33 H 5.087058 5.647033 5.461673 2.697553 3.363591 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123844 7.666864 5.200233 5.055206 38 H 4.384648 10.836995 8.801003 7.132856 7.007043 39 H 6.735512 12.825421 10.453320 9.408152 9.270496 40 H 7.131293 11.588973 8.213123 9.008437 8.941280 41 H 4.941493 9.312373 5.944392 6.565592 6.533772 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003990 16 C 4.105921 3.687595 3.426777 5.547986 12.852856 17 C 4.704426 4.245034 4.375069 6.593156 13.643002 18 C 5.412906 4.433613 4.861374 6.833119 13.613077 19 C 5.455849 3.959128 4.426220 6.114046 12.849010 20 C 4.903103 3.283761 3.448182 5.019285 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310487 10.463334 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949472 4.088805 3.569097 5.754419 13.085429 35 H 6.223932 5.331305 5.868820 7.741076 14.256661 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718652 3.332259 7.688036 38 H 11.178160 10.536900 9.464312 4.064020 5.616910 39 H 13.433986 12.586095 11.606016 5.807212 3.477360 40 H 12.605831 11.144101 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110057 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078638 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549089 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671774 4.726471 5.816650 24 C 8.984423 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144088 6.998103 26 C 11.465735 10.063788 8.150898 7.278056 8.207492 27 C 12.719243 11.381327 9.383335 8.532275 9.396854 28 C 12.955015 11.801442 9.641624 8.811633 9.543719 29 C 11.971823 10.977871 8.723329 7.906395 8.531138 30 C 10.634784 9.607634 7.385550 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774478 38 H 11.460145 9.911737 8.189021 7.324066 8.347394 39 H 13.599875 12.176735 10.261509 9.419153 10.328401 40 H 12.340595 11.502795 9.173392 8.396888 8.898934 41 H 9.905712 9.042255 6.747598 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065110 5.450817 4.267667 23 C 6.403467 7.596336 8.192030 7.743262 6.631948 24 C 6.511745 7.600305 7.965225 7.351661 6.274731 25 C 7.810267 8.809574 9.052887 8.381138 7.380232 26 C 8.931504 9.966722 10.302775 9.698634 8.690246 27 C 10.150834 11.123120 11.367458 10.721520 9.768432 28 C 10.383602 11.254679 11.328243 10.592523 9.718879 29 C 9.442445 10.249572 10.209096 9.404614 8.571378 30 C 8.121503 8.986283 9.014956 8.226900 7.325933 31 C 11.740397 12.563294 12.574897 11.821210 10.999288 32 H 4.678243 4.772806 4.967121 4.919568 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254657 8.451329 9.125504 8.748519 7.655330 38 H 8.976647 10.080067 10.554180 10.035354 8.985731 39 H 11.031994 12.028194 12.332371 11.727562 10.764009 40 H 9.855000 10.564303 10.383394 9.518028 8.774139 41 H 7.452842 8.249850 8.165869 7.306589 6.442618 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727960 9.833636 9.944389 11.271183 33 H 4.653913 5.333426 6.746653 7.322651 8.772070 34 H 3.866934 4.577225 6.213449 6.550997 7.915315 35 H 5.999174 7.045131 9.116280 8.855921 9.879662 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833096 3.577474 5.319547 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850004 12.820177 11.500742 33 H 9.647417 10.996071 11.533884 10.819149 9.446572 34 H 8.922535 10.197909 10.571145 9.742736 8.401231 35 H 11.125461 12.142505 12.048397 10.912613 9.775017 36 H 6.239734 7.306050 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565324 8.549970 7.267211 43 H 7.827236 9.079437 9.443453 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955304 4.960928 3.559165 0.000000 35 H 13.250290 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377574 6.956361 10.033147 38 H 4.568981 12.464719 9.390095 8.838493 11.407168 39 H 2.663520 14.570505 11.726209 11.011593 13.108754 40 H 2.667009 13.134244 11.431819 10.255644 11.027613 41 H 4.587230 10.723900 8.990735 7.845947 8.912952 42 H 10.886415 4.573895 3.830071 4.516611 6.137459 43 H 10.818440 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472446 10.382554 8.888101 43 H 3.386476 6.145430 7.774566 9.896361 9.167227 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428501062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076008068 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1919 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 1557. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000562 -0.000000061 -0.000000157 2 9 -0.000000911 0.000001080 0.000000350 3 9 0.000000497 -0.000000149 0.000000039 4 8 -0.000000816 -0.000000064 -0.000000189 5 1 -0.000000890 0.000000205 -0.000000070 6 7 -0.000001235 -0.000000487 -0.000000499 7 7 -0.000000473 -0.000000567 -0.000000350 8 7 -0.000000626 -0.000000559 -0.000000421 9 7 0.000000318 -0.000000027 0.000000036 10 7 0.000001893 0.000000172 0.000000447 11 6 -0.000000854 -0.000000534 -0.000000412 12 6 -0.000001138 -0.000000541 -0.000000491 13 6 -0.000000354 -0.000000591 -0.000000374 14 6 -0.000000333 -0.000000169 -0.000000157 15 6 -0.000000261 0.000000162 0.000000075 16 6 -0.000000640 0.000000481 0.000000121 17 6 -0.000000554 0.000000768 0.000000271 18 6 -0.000000124 0.000000816 0.000000356 19 6 0.000000204 0.000000518 0.000000270 20 6 0.000000149 0.000000183 0.000000114 21 6 0.000000002 -0.000000099 -0.000000081 22 6 -0.000000076 -0.000000115 -0.000000018 23 6 -0.000000286 -0.000000032 -0.000000074 24 6 0.000000223 -0.000000023 0.000000024 25 6 0.000000544 0.000000025 0.000000122 26 6 0.000000440 0.000000010 0.000000102 27 6 0.000000776 0.000000039 0.000000170 28 6 0.000001247 0.000000106 0.000000302 29 6 0.000001381 0.000000109 0.000000314 30 6 0.000001025 0.000000079 0.000000229 31 6 0.000001593 0.000000152 0.000000413 32 1 -0.000000820 -0.000000478 -0.000000391 33 1 -0.000001332 -0.000000561 -0.000000540 34 1 -0.000000981 0.000000509 0.000000049 35 1 -0.000000070 0.000001068 0.000000510 36 1 0.000000367 -0.000000139 0.000000005 37 1 -0.000000463 -0.000000003 -0.000000102 38 1 0.000000076 -0.000000016 0.000000006 39 1 0.000000692 0.000000049 0.000000164 40 1 0.000001724 0.000000148 0.000000410 41 1 0.000001110 0.000000069 0.000000257 42 1 0.000000006 -0.000000704 -0.000000339 43 1 -0.000000467 -0.000000830 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 106 out of a maximum of 236 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -5.82D-11 DEPred=-3.69D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00079 0.00392 0.00550 0.00679 0.01103 Eigenvalues --- 0.01191 0.01422 0.01522 0.01611 0.01815 Eigenvalues --- 0.01843 0.01879 0.01981 0.02088 0.02120 Eigenvalues --- 0.02122 0.02142 0.02182 0.02189 0.02193 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02317 0.02363 0.02433 0.02505 0.02520 Eigenvalues --- 0.02594 0.03517 0.04445 0.05436 0.05469 Eigenvalues --- 0.05652 0.06202 0.06370 0.07242 0.07493 Eigenvalues --- 0.08110 0.08154 0.09299 0.12811 0.13243 Eigenvalues --- 0.15306 0.15687 0.15830 0.15867 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16030 0.16107 Eigenvalues --- 0.16237 0.16550 0.19689 0.21524 0.22027 Eigenvalues --- 0.22794 0.23064 0.23339 0.23368 0.23650 Eigenvalues --- 0.23912 0.24354 0.24788 0.24897 0.24944 Eigenvalues --- 0.25095 0.25632 0.25857 0.26233 0.26543 Eigenvalues --- 0.27674 0.31483 0.33013 0.34199 0.34659 Eigenvalues --- 0.34937 0.35418 0.35522 0.35794 0.35843 Eigenvalues --- 0.35881 0.35960 0.35995 0.36068 0.36221 Eigenvalues --- 0.36461 0.36550 0.37132 0.38469 0.39790 Eigenvalues --- 0.40528 0.41100 0.41813 0.42572 0.43011 Eigenvalues --- 0.43710 0.44688 0.45209 0.46130 0.46345 Eigenvalues --- 0.46827 0.47253 0.47461 0.47821 0.49395 Eigenvalues --- 0.50140 0.51709 0.52323 0.52849 0.53645 Eigenvalues --- 0.53760 0.54537 0.54711 0.56031 0.56991 Eigenvalues --- 0.60971 0.67774 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.66606558D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.91908889D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08184 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.084165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202200 7.355340 1.467773 3 9 0 3.056402 10.102787 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058417 6 7 0 4.823088 6.250516 1.485235 7 7 0 4.793579 8.246675 2.542665 8 7 0 4.713247 7.233153 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200846 15.905141 11 6 0 4.861748 7.604487 1.395131 12 6 0 4.718901 6.055222 2.782124 13 6 0 4.478856 7.502952 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292217 7.347447 3.270811 17 6 0 0.558517 8.047941 2.330412 18 6 0 0.530552 9.442667 2.312194 19 6 0 1.358783 10.109758 3.179678 20 6 0 2.142536 9.441785 4.068036 21 6 0 2.642661 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071129 6.442370 12.153568 27 6 0 0.701841 6.923077 13.395555 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718290 9.178830 12.516169 30 6 0 1.087164 8.688149 11.278278 31 6 0 0.141119 8.796495 14.864434 32 1 0 4.948563 8.130800 0.459507 33 1 0 4.647522 5.110863 3.293014 34 1 0 1.282542 6.268980 3.235243 35 1 0 -0.184775 9.941766 1.667762 36 1 0 2.662064 8.883324 6.635868 37 1 0 1.583626 4.618165 9.986174 38 1 0 1.213124 5.378376 12.028442 39 1 0 0.553218 6.244522 14.222602 40 1 0 0.579390 10.239679 12.664871 41 1 0 1.240865 9.359633 10.446729 42 1 0 4.764456 8.531466 5.012098 43 1 0 5.076211 6.831574 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153183 4.679870 7 N 6.506838 5.187261 3.423375 4.004129 4.627360 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191294 4.212065 10 N 9.328707 14.554882 11.565236 11.689669 11.570505 11 C 7.256603 5.070593 4.619104 4.568128 5.105820 12 C 5.615691 5.256906 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774352 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428985 4.329051 24 C 2.555285 8.505834 6.071005 4.887392 4.827539 25 C 3.984971 9.724764 7.069510 6.342644 6.259059 26 C 4.674702 10.800050 8.419963 7.289485 7.174661 27 C 6.049221 11.969800 9.430326 8.624889 8.502004 28 C 6.750806 12.172618 9.283893 9.111701 9.004500 29 C 6.299868 11.235634 8.081765 8.380196 8.300463 30 C 4.993850 9.984229 6.884038 6.999970 6.936089 31 C 8.173382 13.478327 10.525546 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200231 5.055204 38 H 4.384649 10.836939 8.801012 7.132857 7.007021 39 H 6.735513 12.825375 10.453325 9.408152 9.270480 40 H 7.131295 11.589016 8.213111 9.008437 8.941295 41 H 4.941495 9.312426 5.944379 6.565593 6.533793 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338367 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003987 16 C 4.105921 3.687594 3.426777 5.547985 12.852853 17 C 4.704426 4.245033 4.375069 6.593154 13.642998 18 C 5.412906 4.433612 4.861374 6.833117 13.613071 19 C 5.455849 3.959127 4.426220 6.114044 12.849004 20 C 4.903102 3.283759 3.448182 5.019284 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744359 4.846359 3.499171 28 C 13.000661 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814235 10.111894 4.202457 3.503208 30 C 10.761174 9.499649 8.764407 2.821168 4.821624 31 C 14.401589 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569097 5.754418 13.085428 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242545 8.881200 7.718652 3.332259 7.688042 38 H 11.178179 10.536924 9.464340 4.064025 5.616909 39 H 13.433999 12.586112 11.606036 5.807214 3.477361 40 H 12.605818 11.144079 10.552561 4.838312 3.483999 41 H 10.139393 8.736972 8.110031 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719250 11.381338 9.383350 8.532277 9.396845 28 C 12.955014 11.801443 9.641624 8.811632 9.543716 29 C 11.971813 10.977861 8.723314 7.906392 8.531144 30 C 10.634773 9.607624 7.385533 6.537020 7.205318 31 C 14.322267 13.208060 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668000 7.987078 6.583046 5.670556 6.774476 38 H 11.460163 9.911760 8.189055 7.324073 8.347380 39 H 13.599888 12.176752 10.261533 9.419157 10.328388 40 H 12.340578 11.502778 9.173365 8.396882 8.898944 41 H 9.905694 9.042236 6.747564 5.921353 6.465544 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065109 5.450816 4.267666 23 C 6.403464 7.596332 8.192026 7.743258 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381134 7.380230 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150817 11.123096 11.367434 10.721504 9.768423 28 C 10.383600 11.254676 11.328238 10.592518 9.718875 29 C 9.442458 10.249590 10.209112 9.404622 8.571381 30 C 8.121518 8.986303 9.014975 8.226911 7.325938 31 C 11.740394 12.563290 12.574892 11.821204 10.999285 32 H 4.678242 4.772804 4.967119 4.919566 4.755413 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976614 10.080024 10.554139 10.035328 8.985720 39 H 11.031967 12.028156 12.332334 11.727538 10.763997 40 H 9.855024 10.564336 10.383426 9.518047 8.774145 41 H 7.452874 8.249894 8.165911 7.306615 6.442630 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333427 6.746655 7.322654 8.772072 34 H 3.866934 4.577225 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116275 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833097 3.577475 5.319550 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820167 11.500733 33 H 9.647430 10.996083 11.533886 10.819141 9.446563 34 H 8.922515 10.197892 10.571143 9.742751 8.401247 35 H 11.125430 12.142475 12.048391 10.912632 9.775040 36 H 6.239739 7.306053 7.292039 6.200284 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565322 8.549949 7.267189 43 H 7.827264 9.079460 9.443454 8.635697 7.310712 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960927 3.559166 0.000000 35 H 13.250283 5.575898 7.023543 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377574 6.956358 10.033143 38 H 4.568980 12.464735 9.390120 8.838458 11.407118 39 H 2.663520 14.570515 11.726227 11.011566 13.108710 40 H 2.667009 13.134229 11.431804 10.255669 11.027652 41 H 4.587230 10.723883 8.990717 7.845980 8.913002 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521204 6.307561 4.943575 4.288181 0.000000 41 H 4.095038 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472486 10.382583 8.888065 43 H 3.386477 6.145431 7.774617 9.896398 9.167191 41 42 43 41 H 0.000000 42 H 6.529684 0.000000 43 H 6.794830 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429923060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077430041 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3259 3153. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000000110 -0.000000215 2 9 -0.000000893 0.000001111 0.000000381 3 9 0.000000473 -0.000000137 0.000000025 4 8 -0.000000885 -0.000000120 -0.000000204 5 1 -0.000000793 0.000000229 -0.000000067 6 7 -0.000001331 -0.000000518 -0.000000453 7 7 -0.000000446 -0.000000551 -0.000000380 8 7 -0.000000695 -0.000000592 -0.000000371 9 7 0.000000324 -0.000000061 0.000000014 10 7 0.000001877 0.000000182 0.000000481 11 6 -0.000000795 -0.000000487 -0.000000432 12 6 -0.000001042 -0.000000582 -0.000000532 13 6 -0.000000350 -0.000000611 -0.000000371 14 6 -0.000000289 -0.000000179 -0.000000098 15 6 -0.000000336 0.000000292 -0.000000008 16 6 -0.000000657 0.000000502 0.000000127 17 6 -0.000000568 0.000000738 0.000000239 18 6 -0.000000109 0.000000836 0.000000381 19 6 0.000000268 0.000000431 0.000000313 20 6 0.000000095 0.000000185 0.000000078 21 6 -0.000000003 -0.000000132 -0.000000030 22 6 -0.000000025 0.000000005 -0.000000065 23 6 -0.000000280 -0.000000029 0.000000013 24 6 0.000000168 -0.000000011 -0.000000010 25 6 0.000000561 0.000000011 0.000000136 26 6 0.000000441 0.000000010 0.000000136 27 6 0.000000799 0.000000069 0.000000197 28 6 0.000001231 0.000000127 0.000000328 29 6 0.000001342 0.000000085 0.000000317 30 6 0.000000997 0.000000110 0.000000260 31 6 0.000001638 0.000000111 0.000000301 32 1 -0.000000823 -0.000000476 -0.000000384 33 1 -0.000001337 -0.000000539 -0.000000540 34 1 -0.000000974 0.000000521 0.000000048 35 1 -0.000000056 0.000001061 0.000000509 36 1 0.000000385 -0.000000158 -0.000000008 37 1 -0.000000469 -0.000000016 -0.000000083 38 1 0.000000107 -0.000000015 0.000000010 39 1 0.000000710 0.000000062 0.000000150 40 1 0.000001716 0.000000122 0.000000401 41 1 0.000001090 0.000000060 0.000000250 42 1 0.000000005 -0.000000726 -0.000000344 43 1 -0.000000473 -0.000000809 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 3.32D-11 DEPred=-8.08D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00111 0.00339 0.00549 0.00661 0.01097 Eigenvalues --- 0.01188 0.01421 0.01525 0.01611 0.01826 Eigenvalues --- 0.01843 0.01879 0.01980 0.02087 0.02121 Eigenvalues --- 0.02122 0.02147 0.02183 0.02189 0.02196 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02308 Eigenvalues --- 0.02321 0.02364 0.02433 0.02505 0.02521 Eigenvalues --- 0.02595 0.03519 0.04447 0.05437 0.05472 Eigenvalues --- 0.05642 0.06155 0.06361 0.07229 0.07451 Eigenvalues --- 0.08120 0.08141 0.09297 0.12806 0.13243 Eigenvalues --- 0.15219 0.15689 0.15826 0.15871 0.15988 Eigenvalues --- 0.16001 0.16004 0.16008 0.16029 0.16104 Eigenvalues --- 0.16237 0.16499 0.19658 0.21498 0.22027 Eigenvalues --- 0.22811 0.23066 0.23344 0.23364 0.23650 Eigenvalues --- 0.23918 0.24362 0.24793 0.24894 0.24942 Eigenvalues --- 0.25097 0.25631 0.25856 0.26232 0.26600 Eigenvalues --- 0.27670 0.31434 0.33022 0.34217 0.34644 Eigenvalues --- 0.34935 0.35417 0.35520 0.35793 0.35846 Eigenvalues --- 0.35882 0.35960 0.35992 0.36067 0.36217 Eigenvalues --- 0.36459 0.36545 0.37093 0.38436 0.39778 Eigenvalues --- 0.40467 0.41125 0.41806 0.42590 0.43011 Eigenvalues --- 0.43710 0.44660 0.45211 0.46133 0.46342 Eigenvalues --- 0.46830 0.47250 0.47462 0.47828 0.49376 Eigenvalues --- 0.50137 0.51697 0.52317 0.52844 0.53620 Eigenvalues --- 0.53696 0.54466 0.54703 0.56010 0.56991 Eigenvalues --- 0.60945 0.67752 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.13431195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11487801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00006 0.00006 -3.05946 D80 0.08184 0.00000 0.00000 0.00006 0.00006 0.08190 D81 0.09459 0.00000 0.00000 0.00007 0.00007 0.09466 D82 -3.04723 0.00000 0.00000 0.00007 0.00007 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.057349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763647 2 9 0 -0.202192 7.355371 1.467761 3 9 0 3.056419 10.102786 4.835389 4 8 0 2.796146 5.892594 5.092503 5 1 0 1.848802 5.714518 5.058412 6 7 0 4.823080 6.250502 1.485239 7 7 0 4.793589 8.246660 2.542671 8 7 0 4.713245 7.233138 3.432943 9 7 0 1.924706 7.702227 8.771195 10 7 0 -0.168753 9.200841 15.905146 11 6 0 4.861754 7.604472 1.395135 12 6 0 4.718890 6.055207 2.782127 13 6 0 4.478852 7.502937 4.825544 14 6 0 2.993704 7.285385 5.184841 15 6 0 2.087086 8.056263 4.170710 16 6 0 1.292217 7.347462 3.270804 17 6 0 0.558527 8.047964 2.330403 18 6 0 0.530575 9.442691 2.312187 19 6 0 1.358808 10.109773 3.179676 20 6 0 2.142552 9.441792 4.068036 21 6 0 2.642657 7.810297 6.510543 22 6 0 2.259799 7.094263 7.630108 23 6 0 1.764491 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080970 26 6 0 1.071198 6.442375 12.153586 27 6 0 0.701912 6.923081 13.395574 28 6 0 0.522761 8.296408 13.582290 29 6 0 0.718223 9.178822 12.516155 30 6 0 1.087096 8.688143 11.278263 31 6 0 0.141124 8.796491 14.864438 32 1 0 4.948576 8.130785 0.459512 33 1 0 4.647501 5.110848 3.293016 34 1 0 1.282534 6.268996 3.235235 35 1 0 -0.184744 9.941797 1.667751 36 1 0 2.662068 8.883322 6.635870 37 1 0 1.583598 4.618167 9.986171 38 1 0 1.213252 5.378388 12.028473 39 1 0 0.553345 6.244531 14.222635 40 1 0 0.579271 10.239666 12.664845 41 1 0 1.240745 9.359623 10.446701 42 1 0 4.764460 8.531449 5.012103 43 1 0 5.076200 6.831553 5.439863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046835 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758954 4.448792 4.556860 0.964538 0.000000 6 N 6.854912 5.145328 5.402286 4.153182 4.679870 7 N 6.506837 5.187258 3.423378 4.004129 4.627361 8 N 5.342675 5.295130 3.598167 2.868182 3.626761 9 N 2.595683 7.614732 4.747001 4.191295 4.212067 10 N 9.328705 14.554895 11.565239 11.689669 11.570506 11 C 7.256601 5.070589 4.619107 4.568127 5.105821 12 C 5.615688 5.256903 4.833486 3.010187 3.678987 13 C 4.290971 5.762695 2.963550 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512659 3.610814 2.360013 2.456406 2.515664 16 C 5.013669 2.341855 3.626588 2.774352 2.484318 17 C 6.301081 1.342583 4.091053 4.157133 3.814684 18 C 7.037330 2.367890 3.630725 5.046400 4.814431 19 C 6.679939 3.599180 2.371354 4.848654 4.804999 20 C 5.529462 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869293 2.389975 2.670428 22 C 1.769911 6.641092 4.182854 2.858516 2.947242 23 C 1.690541 8.364385 6.603397 4.428986 4.329054 24 C 2.555285 8.505845 6.071004 4.887392 4.827541 25 C 3.984971 9.724776 7.069510 6.342644 6.259061 26 C 4.674701 10.800090 8.419959 7.289485 7.174673 27 C 6.049220 11.969838 9.430323 8.624889 8.502015 28 C 6.750805 12.172631 9.283895 9.111701 9.004501 29 C 6.299867 11.235620 8.081772 8.380195 8.300455 30 C 4.993849 9.984213 6.884045 6.999969 6.936079 31 C 8.173381 13.478340 10.525548 10.534347 10.419830 32 H 8.281713 5.305491 5.159200 5.577370 6.049531 33 H 5.087056 5.647031 5.461675 2.697554 3.363593 34 H 4.720891 2.551193 4.517201 2.425313 1.987984 35 H 8.016449 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123850 7.666864 5.200233 5.055208 38 H 4.384648 10.837001 8.801003 7.132856 7.007043 39 H 6.735512 12.825429 10.453320 9.408152 9.270497 40 H 7.131293 11.588983 8.213122 9.008437 8.941281 41 H 4.941493 9.312382 5.944391 6.565592 6.533773 42 H 4.923962 6.213948 2.327602 3.293065 4.054418 43 H 3.969366 6.626719 3.891769 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040937 0.000000 10 N 15.542092 14.286043 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704417 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616943 12.003993 16 C 4.105918 3.687592 3.426775 5.547990 12.852861 17 C 4.704422 4.245030 4.375068 6.593161 13.643009 18 C 5.412903 4.433610 4.861373 6.833125 13.613085 19 C 5.455848 3.959127 4.426220 6.114050 12.849015 20 C 4.903103 3.283760 3.448183 5.019287 12.063057 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501368 7.970775 6.863667 2.299955 7.750607 24 C 8.871692 7.989648 7.031736 1.340901 6.842422 25 C 10.289099 9.285015 8.389390 2.432669 5.374358 26 C 11.310485 10.463333 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111905 4.202459 3.503208 30 C 10.761180 9.499662 8.764419 2.821172 4.821624 31 C 14.401588 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643741 14.106387 34 H 3.949467 4.088802 3.569094 5.754423 13.085435 35 H 6.223927 5.331301 5.868819 7.741083 14.256672 36 H 6.175007 4.658648 4.145983 2.549177 9.697105 37 H 9.242543 8.881199 7.718650 3.332259 7.688036 38 H 11.178159 10.536899 9.464311 4.064020 5.616910 39 H 13.433985 12.586094 11.606014 5.807212 3.477360 40 H 12.605830 11.144100 10.552581 4.838316 3.483999 41 H 10.139407 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976771 43 H 4.005090 3.236683 2.078637 4.667736 11.943416 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543402 0.000000 15 C 3.950533 3.585913 2.540772 1.563544 0.000000 16 C 4.040517 3.694700 3.549088 2.561728 1.394291 17 C 4.425966 4.635057 4.678860 3.828764 2.392340 18 C 4.793657 5.407205 5.066409 4.355814 2.792673 19 C 4.661732 5.280880 4.386246 3.830241 2.393625 20 C 4.232518 4.445227 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417432 22 C 6.775350 5.534408 3.599554 2.560170 3.594816 23 C 8.822358 7.251931 5.671772 4.726471 5.816653 24 C 8.984421 7.652578 5.718218 4.781010 5.730815 25 C 10.335721 9.076469 7.034693 6.144088 6.998106 26 C 11.465733 10.063786 8.150896 7.278056 8.207494 27 C 12.719242 11.381326 9.383333 8.532275 9.396857 28 C 12.955014 11.801441 9.641622 8.811633 9.543722 29 C 11.971822 10.977869 8.723327 7.906395 8.531142 30 C 10.634782 9.607632 7.385547 6.537023 7.205315 31 C 14.322268 13.208058 11.012201 10.203688 10.894518 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240315 3.472686 3.777319 2.786057 2.171806 35 H 5.568173 6.355552 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663014 37 H 9.667999 7.987076 6.583044 5.670557 6.774480 38 H 11.460143 9.911735 8.189020 7.324066 8.347397 39 H 13.599874 12.176733 10.261507 9.419153 10.328404 40 H 12.340594 11.502793 9.173389 8.396888 8.898937 41 H 9.905711 9.042254 6.747595 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764615 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540313 4.676928 4.975118 4.246238 2.979550 22 C 4.472567 5.647189 6.065115 5.450820 4.267669 23 C 6.403471 7.596342 8.192036 7.743265 6.631951 24 C 6.511749 7.600311 7.965231 7.351665 6.274733 25 C 7.810272 8.809580 9.052894 8.381143 7.380235 26 C 8.931509 9.966728 10.302781 9.698639 8.690248 27 C 10.150839 11.123126 11.367465 10.721525 9.768434 28 C 10.383608 11.254687 11.328251 10.592529 9.718881 29 C 9.442450 10.249580 10.209105 9.404620 8.571381 30 C 8.121508 8.986290 9.014964 8.226906 7.325936 31 C 11.740402 12.563302 12.574906 11.821215 10.999291 32 H 4.678239 4.772800 4.967115 4.919565 4.755414 33 H 4.032476 5.125717 6.056068 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944493 4.864129 4.852874 3.892036 2.678722 37 H 7.254661 8.451335 9.125509 8.748522 7.655332 38 H 8.976650 10.080072 10.554185 10.035358 8.985733 39 H 11.031999 12.028200 12.332377 11.727567 10.764011 40 H 9.855006 10.564311 10.383404 9.518035 8.774142 41 H 7.452848 8.249859 8.165878 7.306595 6.442622 42 H 4.060839 5.011501 5.103498 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727958 9.833635 9.944387 11.271181 33 H 4.653913 5.333424 6.746651 7.322650 8.772068 34 H 3.866935 4.577228 6.213453 6.551002 7.915320 35 H 5.999177 7.045136 9.116287 8.855928 9.879670 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695817 3.897791 6.110155 5.919046 7.109610 43 H 2.833095 3.577471 5.319543 5.504423 6.824485 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668738 13.850003 12.820176 11.500741 33 H 9.647415 10.996070 11.533882 10.819147 9.446570 34 H 8.922540 10.197914 10.571150 9.742742 8.401236 35 H 11.125470 12.142514 12.048407 10.912624 9.775028 36 H 6.239734 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306936 9.453768 9.565321 8.549966 7.267208 43 H 7.827233 9.079434 9.443449 8.635713 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955309 4.960923 3.559163 0.000000 35 H 13.250300 5.575893 7.023541 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505789 5.822964 37 H 6.583055 10.696672 7.377571 6.956365 10.033154 38 H 4.568981 12.464718 9.390093 8.838497 11.407175 39 H 2.663520 14.570503 11.726207 11.011598 13.108763 40 H 2.667009 13.134244 11.431817 10.255650 11.027625 41 H 4.587230 10.723899 8.990734 7.845953 8.912963 42 H 10.886413 4.573895 3.830071 4.516609 6.137458 43 H 10.818436 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288180 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679643 7.083291 8.472445 10.382552 8.888097 43 H 3.386476 6.145426 7.774564 9.896358 9.167222 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367603 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428278325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075785299 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000559 -0.000000132 -0.000000122 2 9 -0.000000883 0.000001096 0.000000366 3 9 0.000000537 -0.000000145 0.000000069 4 8 -0.000000904 -0.000000158 -0.000000172 5 1 -0.000000796 0.000000211 -0.000000070 6 7 -0.000001239 -0.000000515 -0.000000468 7 7 -0.000000489 -0.000000563 -0.000000401 8 7 -0.000000659 -0.000000600 -0.000000391 9 7 0.000000336 -0.000000048 -0.000000045 10 7 0.000001880 0.000000182 0.000000475 11 6 -0.000000825 -0.000000466 -0.000000416 12 6 -0.000001134 -0.000000569 -0.000000537 13 6 -0.000000423 -0.000000628 -0.000000350 14 6 -0.000000189 -0.000000041 -0.000000203 15 6 -0.000000291 0.000000110 0.000000119 16 6 -0.000000615 0.000000533 0.000000131 17 6 -0.000000593 0.000000720 0.000000218 18 6 -0.000000107 0.000000863 0.000000396 19 6 0.000000213 0.000000534 0.000000239 20 6 0.000000080 0.000000154 0.000000078 21 6 -0.000000032 -0.000000120 -0.000000138 22 6 -0.000000121 -0.000000008 0.000000055 23 6 -0.000000287 0.000000007 -0.000000081 24 6 0.000000215 -0.000000086 0.000000065 25 6 0.000000542 0.000000009 0.000000130 26 6 0.000000452 -0.000000010 0.000000058 27 6 0.000000766 0.000000024 0.000000194 28 6 0.000001235 0.000000113 0.000000327 29 6 0.000001382 0.000000147 0.000000306 30 6 0.000001030 0.000000073 0.000000226 31 6 0.000001618 0.000000132 0.000000366 32 1 -0.000000821 -0.000000480 -0.000000383 33 1 -0.000001337 -0.000000540 -0.000000524 34 1 -0.000000989 0.000000516 0.000000056 35 1 -0.000000067 0.000001047 0.000000527 36 1 0.000000381 -0.000000131 0.000000001 37 1 -0.000000458 0.000000015 -0.000000122 38 1 0.000000068 0.000000005 0.000000018 39 1 0.000000691 0.000000053 0.000000153 40 1 0.000001729 0.000000140 0.000000407 41 1 0.000001111 0.000000071 0.000000263 42 1 0.000000012 -0.000000704 -0.000000339 43 1 -0.000000459 -0.000000810 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000025 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -2.55D-11 DEPred=-1.06D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00084 0.00372 0.00541 0.00673 0.01104 Eigenvalues --- 0.01189 0.01422 0.01524 0.01610 0.01821 Eigenvalues --- 0.01843 0.01880 0.01985 0.02091 0.02121 Eigenvalues --- 0.02123 0.02146 0.02182 0.02190 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02307 Eigenvalues --- 0.02313 0.02364 0.02436 0.02505 0.02522 Eigenvalues --- 0.02589 0.03541 0.04448 0.05447 0.05471 Eigenvalues --- 0.05649 0.06188 0.06369 0.07244 0.07466 Eigenvalues --- 0.08124 0.08156 0.09301 0.12802 0.13245 Eigenvalues --- 0.15316 0.15673 0.15841 0.15881 0.15989 Eigenvalues --- 0.16002 0.16004 0.16008 0.16032 0.16110 Eigenvalues --- 0.16230 0.16526 0.19686 0.21538 0.22030 Eigenvalues --- 0.22847 0.23080 0.23349 0.23386 0.23651 Eigenvalues --- 0.23923 0.24352 0.24804 0.24901 0.24942 Eigenvalues --- 0.25099 0.25649 0.25859 0.26232 0.26645 Eigenvalues --- 0.27659 0.31477 0.33028 0.34218 0.34693 Eigenvalues --- 0.34935 0.35417 0.35525 0.35802 0.35851 Eigenvalues --- 0.35882 0.35961 0.35994 0.36068 0.36213 Eigenvalues --- 0.36459 0.36547 0.37129 0.38495 0.39823 Eigenvalues --- 0.40539 0.41152 0.41813 0.42593 0.43014 Eigenvalues --- 0.43720 0.44697 0.45227 0.46134 0.46380 Eigenvalues --- 0.46831 0.47251 0.47495 0.47840 0.49397 Eigenvalues --- 0.50112 0.51747 0.52317 0.52861 0.53680 Eigenvalues --- 0.53726 0.54488 0.54708 0.55969 0.57007 Eigenvalues --- 0.60994 0.67809 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.21974022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51867 0.48133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 0.00000 -0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 -0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 -0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 -0.00000 -0.00001 -1.97922 D48 1.18593 -0.00000 -0.00000 -0.00000 -0.00000 1.18592 D49 2.20991 -0.00000 -0.00000 -0.00000 -0.00001 2.20990 D50 -0.90814 -0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 -0.00003 0.00000 -0.00003 -3.05949 D80 0.08190 -0.00000 -0.00003 0.00000 -0.00003 0.08187 D81 0.09466 -0.00000 -0.00003 0.00000 -0.00003 0.09463 D82 -3.04716 -0.00000 -0.00003 0.00000 -0.00003 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.658914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202202 7.355357 1.467776 3 9 0 3.056417 10.102785 4.835386 4 8 0 2.796160 5.892593 5.092505 5 1 0 1.848817 5.714512 5.058415 6 7 0 4.823082 6.250510 1.485233 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713247 7.233145 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168761 9.200845 15.905140 11 6 0 4.861750 7.604480 1.395130 12 6 0 4.718896 6.055215 2.782122 13 6 0 4.478858 7.502943 4.825539 14 6 0 2.993712 7.285385 5.184842 15 6 0 2.087087 8.056258 4.170714 16 6 0 1.292216 7.347454 3.270812 17 6 0 0.558519 8.047953 2.330414 18 6 0 0.530560 9.442679 2.312198 19 6 0 1.358796 10.109765 3.179682 20 6 0 2.142547 9.441788 4.068039 21 6 0 2.642664 7.810297 6.510543 22 6 0 2.259807 7.094262 7.630108 23 6 0 1.764499 5.490336 9.380836 24 6 0 1.654690 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071162 6.442373 12.153576 27 6 0 0.701874 6.923080 13.395563 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718254 9.178826 12.516160 30 6 0 1.087129 8.688146 11.278269 31 6 0 0.141118 8.796494 14.864433 32 1 0 4.948567 8.130794 0.459507 33 1 0 4.647512 5.110856 3.293011 34 1 0 1.282536 6.268988 3.235244 35 1 0 -0.184765 9.941782 1.667767 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583610 4.618166 9.986172 38 1 0 1.213187 5.378382 12.028457 39 1 0 0.553279 6.244528 14.222617 40 1 0 0.579328 10.239674 12.664855 41 1 0 1.240804 9.359628 10.446713 42 1 0 4.764462 8.531456 5.012098 43 1 0 5.076210 6.831562 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402282 4.153183 4.679870 7 N 6.506840 5.187264 3.423374 4.004129 4.627361 8 N 5.342679 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328706 14.554876 11.565238 11.689669 11.570505 11 C 7.256604 5.070597 4.619103 4.568128 5.105820 12 C 5.615692 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157134 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641083 4.182854 2.858516 2.947241 23 C 1.690541 8.364372 6.603397 4.428986 4.329051 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800060 8.419962 7.289485 7.174666 27 C 6.049220 11.969808 9.430325 8.624889 8.502008 28 C 6.750805 12.172613 9.283894 9.111701 9.004500 29 C 6.299868 11.235616 8.081769 8.380196 8.300458 30 C 4.993850 9.984210 6.884042 6.999970 6.936083 31 C 8.173381 13.478322 10.525548 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049532 33 H 5.087061 5.647034 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631956 37 H 2.421529 9.123837 7.666864 5.200232 5.055204 38 H 4.384649 10.836961 8.801008 7.132857 7.007031 39 H 6.735512 12.825391 10.453323 9.408152 9.270487 40 H 7.131294 11.588988 8.213117 9.008437 8.941287 41 H 4.941494 9.312394 5.944386 6.565593 6.533782 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547982 12.852850 17 C 4.704428 4.245035 4.375070 6.593151 13.642994 18 C 5.412907 4.433614 4.861375 6.833115 13.613068 19 C 5.455849 3.959128 4.426220 6.114042 12.849003 20 C 4.903102 3.283759 3.448182 5.019282 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499657 8.764415 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949474 4.088807 3.569098 5.754416 13.085424 35 H 6.223933 5.331306 5.868821 7.741070 14.256649 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881202 7.718654 3.332259 7.688039 38 H 11.178171 10.536913 9.464328 4.064022 5.616910 39 H 13.433994 12.586105 11.606028 5.807213 3.477360 40 H 12.605825 11.144090 10.552573 4.838315 3.483999 41 H 10.139401 8.736984 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730810 25 C 10.335723 9.076474 7.034698 6.144088 6.998100 26 C 11.465740 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381335 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641626 8.811633 9.543715 29 C 11.971818 10.977867 8.723323 7.906394 8.531139 30 C 10.634779 9.607630 7.385543 6.537021 7.205313 31 C 14.322269 13.208062 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472691 3.777322 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774475 38 H 11.460155 9.911750 8.189040 7.324070 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328392 40 H 12.340587 11.502788 9.173380 8.396885 8.898936 41 H 9.905703 9.042247 6.747582 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931490 9.966704 10.302757 9.698622 8.690240 27 C 10.150821 11.123102 11.367441 10.721508 9.768426 28 C 10.383597 11.254672 11.328234 10.592517 9.718875 29 C 9.442447 10.249576 10.209098 9.404614 8.571378 30 C 8.121507 8.986288 9.014960 8.226902 7.325933 31 C 11.740391 12.563286 12.574889 11.821203 10.999284 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976627 10.080041 10.554154 10.035338 8.985724 39 H 11.031977 12.028169 12.332347 11.727547 10.764001 40 H 9.855008 10.564314 10.383404 9.518033 8.774140 41 H 7.452855 8.249867 8.165885 7.306598 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746657 7.322655 8.772073 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577477 5.319552 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647426 10.996080 11.533887 10.819146 9.446569 34 H 8.922521 10.197897 10.571140 9.742740 8.401236 35 H 11.125439 12.142483 12.048387 10.912616 9.775022 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565325 8.549961 7.267202 43 H 7.827254 9.079452 9.443457 8.635710 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955299 4.960929 3.559167 0.000000 35 H 13.250279 5.575901 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583058 10.696674 7.377577 6.956356 10.033140 38 H 4.568980 12.464728 9.390110 8.838472 11.407137 39 H 2.663520 14.570510 11.726221 11.011575 13.108725 40 H 2.667009 13.134236 11.431813 10.255653 11.027626 41 H 4.587230 10.723891 8.990727 7.845960 8.912971 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472468 10.382570 8.888084 43 H 3.386476 6.145434 7.774595 9.896383 9.167212 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794856 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429673612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077180613 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2684 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000072 -0.000000144 2 9 -0.000000916 0.000001078 0.000000339 3 9 0.000000448 -0.000000170 0.000000004 4 8 -0.000000823 -0.000000103 -0.000000205 5 1 -0.000000862 0.000000224 -0.000000068 6 7 -0.000001254 -0.000000515 -0.000000486 7 7 -0.000000462 -0.000000543 -0.000000361 8 7 -0.000000648 -0.000000595 -0.000000416 9 7 0.000000313 -0.000000072 0.000000078 10 7 0.000001888 0.000000178 0.000000466 11 6 -0.000000841 -0.000000503 -0.000000411 12 6 -0.000001120 -0.000000555 -0.000000491 13 6 -0.000000330 -0.000000594 -0.000000359 14 6 -0.000000390 -0.000000185 -0.000000121 15 6 -0.000000265 0.000000238 0.000000029 16 6 -0.000000636 0.000000499 0.000000113 17 6 -0.000000570 0.000000769 0.000000277 18 6 -0.000000146 0.000000762 0.000000336 19 6 0.000000262 0.000000555 0.000000324 20 6 0.000000188 0.000000170 0.000000145 21 6 0.000000006 -0.000000131 -0.000000025 22 6 -0.000000032 -0.000000066 -0.000000076 23 6 -0.000000285 0.000000001 -0.000000071 24 6 0.000000198 -0.000000007 0.000000026 25 6 0.000000559 0.000000017 0.000000107 26 6 0.000000450 0.000000031 0.000000086 27 6 0.000000794 0.000000054 0.000000178 28 6 0.000001251 0.000000099 0.000000284 29 6 0.000001358 0.000000104 0.000000311 30 6 0.000001010 0.000000054 0.000000240 31 6 0.000001601 0.000000143 0.000000384 32 1 -0.000000819 -0.000000475 -0.000000397 33 1 -0.000001338 -0.000000554 -0.000000538 34 1 -0.000000980 0.000000499 0.000000053 35 1 -0.000000073 0.000001080 0.000000490 36 1 0.000000366 -0.000000143 0.000000000 37 1 -0.000000462 0.000000002 -0.000000105 38 1 0.000000093 -0.000000013 0.000000012 39 1 0.000000704 0.000000055 0.000000165 40 1 0.000001715 0.000000138 0.000000408 41 1 0.000001095 0.000000069 0.000000255 42 1 0.000000005 -0.000000696 -0.000000341 43 1 -0.000000469 -0.000000825 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000013 Search for a local minimum. Step number 109 out of a maximum of 236 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 10 11 12 13 14 15 16 17 18 19 20 109 DE= 5.91D-12 DEPred=-8.66D-12 R=-6.83D-01 Trust test=-6.83D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00365 0.00541 0.00673 0.01100 Eigenvalues --- 0.01185 0.01422 0.01524 0.01610 0.01828 Eigenvalues --- 0.01843 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02156 0.02182 0.02190 0.02197 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02307 Eigenvalues --- 0.02329 0.02363 0.02431 0.02505 0.02523 Eigenvalues --- 0.02595 0.03539 0.04472 0.05429 0.05459 Eigenvalues --- 0.05650 0.06193 0.06372 0.07193 0.07478 Eigenvalues --- 0.08118 0.08149 0.09299 0.12804 0.13242 Eigenvalues --- 0.15307 0.15672 0.15835 0.15878 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16031 0.16108 Eigenvalues --- 0.16231 0.16567 0.19724 0.21501 0.22029 Eigenvalues --- 0.22827 0.23076 0.23353 0.23369 0.23650 Eigenvalues --- 0.23921 0.24350 0.24792 0.24896 0.24943 Eigenvalues --- 0.25101 0.25618 0.25860 0.26230 0.26567 Eigenvalues --- 0.27654 0.31437 0.33020 0.34221 0.34670 Eigenvalues --- 0.34937 0.35413 0.35522 0.35799 0.35848 Eigenvalues --- 0.35882 0.35960 0.35994 0.36067 0.36211 Eigenvalues --- 0.36459 0.36550 0.37081 0.38473 0.39808 Eigenvalues --- 0.40494 0.41118 0.41786 0.42566 0.43010 Eigenvalues --- 0.43712 0.44695 0.45227 0.46130 0.46350 Eigenvalues --- 0.46829 0.47251 0.47469 0.47847 0.49417 Eigenvalues --- 0.50055 0.51759 0.52312 0.52840 0.53647 Eigenvalues --- 0.53721 0.54478 0.54715 0.55973 0.57004 Eigenvalues --- 0.60968 0.67799 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.46484413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.90414467D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08191 D81 0.09463 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04719 0.00000 0.00000 0.00003 0.00003 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.498689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763647 2 9 0 -0.202197 7.355373 1.467768 3 9 0 3.056425 10.102784 4.835389 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848804 5.714517 5.058413 6 7 0 4.823080 6.250502 1.485236 7 7 0 4.793589 8.246659 2.542669 8 7 0 4.713245 7.233137 3.432941 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168756 9.200841 15.905144 11 6 0 4.861754 7.604472 1.395133 12 6 0 4.718889 6.055207 2.782125 13 6 0 4.478854 7.502936 4.825542 14 6 0 2.993707 7.285384 5.184841 15 6 0 2.087088 8.056262 4.170712 16 6 0 1.292216 7.347463 3.270808 17 6 0 0.558525 8.047965 2.330408 18 6 0 0.530573 9.442692 2.312192 19 6 0 1.358809 10.109774 3.179679 20 6 0 2.142554 9.441792 4.068038 21 6 0 2.642660 7.810297 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071199 6.442376 12.153585 27 6 0 0.701913 6.923082 13.395573 28 6 0 0.522759 8.296408 13.582289 29 6 0 0.718219 9.178822 12.516153 30 6 0 1.087093 8.688143 11.278261 31 6 0 0.141121 8.796491 14.864436 32 1 0 4.948576 8.130785 0.459510 33 1 0 4.647500 5.110848 3.293013 34 1 0 1.282531 6.268997 3.235239 35 1 0 -0.184747 9.941798 1.667759 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583596 4.618167 9.986170 38 1 0 1.213256 5.378389 12.028473 39 1 0 0.553348 6.244532 14.222635 40 1 0 0.579264 10.239666 12.664842 41 1 0 1.240739 9.359623 10.446699 42 1 0 4.764463 8.531447 5.012101 43 1 0 5.076203 6.831552 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402284 4.153183 4.679870 7 N 6.506838 5.187262 3.423376 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614727 4.747001 4.191295 4.212066 10 N 9.328705 14.554886 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619106 4.568129 5.105821 12 C 5.615689 5.256906 4.833484 3.010187 3.678987 13 C 4.290973 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515664 16 C 5.013666 2.341855 3.626588 2.774353 2.484318 17 C 6.301077 1.342583 4.091053 4.157133 3.814684 18 C 7.037326 2.367890 3.630725 5.046401 4.814432 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364379 6.603397 4.428986 4.329052 24 C 2.555285 8.505838 6.071004 4.887391 4.827540 25 C 3.984971 9.724768 7.069510 6.342643 6.259059 26 C 4.674701 10.800083 8.419959 7.289485 7.174672 27 C 6.049220 11.969830 9.430323 8.624889 8.502014 28 C 6.750804 12.172622 9.283896 9.111700 9.004500 29 C 6.299867 11.235611 8.081773 8.380195 8.300453 30 C 4.993849 9.984203 6.884046 6.999969 6.936077 31 C 8.173380 13.478331 10.525549 10.534347 10.419829 32 H 8.281714 5.305499 5.159198 5.577372 6.049533 33 H 5.087058 5.647032 5.461673 2.697553 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016445 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103109 2.210053 3.368146 3.631955 37 H 2.421530 9.123844 7.666863 5.200232 5.055206 38 H 4.384648 10.836996 8.801003 7.132856 7.007042 39 H 6.735512 12.825422 10.453320 9.408152 9.270496 40 H 7.131293 11.588973 8.213124 9.008437 8.941279 41 H 4.941493 9.312373 5.944393 6.565592 6.533771 42 H 4.923964 6.213949 2.327600 3.293065 4.054418 43 H 3.969368 6.626720 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040938 0.000000 10 N 15.542093 14.286045 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616941 12.003990 16 C 4.105921 3.687595 3.426777 5.547986 12.852856 17 C 4.704426 4.245033 4.375069 6.593156 13.643002 18 C 5.412906 4.433612 4.861374 6.833120 13.613078 19 C 5.455849 3.959128 4.426220 6.114046 12.849011 20 C 4.903103 3.283760 3.448182 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750607 24 C 8.871694 7.989649 7.031737 1.340901 6.842422 25 C 10.289100 9.285016 8.389392 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949473 4.088806 3.569097 5.754419 13.085429 35 H 6.223931 5.331304 5.868820 7.741077 14.256662 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242545 8.881200 7.718652 3.332259 7.688036 38 H 11.178160 10.536899 9.464311 4.064020 5.616910 39 H 13.433986 12.586094 11.606015 5.807212 3.477360 40 H 12.605832 11.144102 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200586 2.485970 2.044989 4.783576 11.976774 43 H 4.005090 3.236683 2.078638 4.667739 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549089 2.561728 1.394291 17 C 4.425970 4.635059 4.678860 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792673 19 C 4.661734 5.280880 4.386245 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251932 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034695 6.144088 6.998103 26 C 11.465734 10.063787 8.150897 7.278055 8.207492 27 C 12.719243 11.381327 9.383334 8.532274 9.396854 28 C 12.955015 11.801442 9.641624 8.811633 9.543719 29 C 11.971823 10.977871 8.723330 7.906395 8.531139 30 C 10.634784 9.607634 7.385550 6.537023 7.205311 31 C 14.322269 13.208060 11.012203 10.203688 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355553 6.137493 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670557 6.774478 38 H 11.460144 9.911736 8.189020 7.324065 8.347394 39 H 13.599875 12.176734 10.261508 9.419153 10.328402 40 H 12.340596 11.502795 9.173392 8.396888 8.898934 41 H 9.905713 9.042256 6.747598 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065111 5.450817 4.267667 23 C 6.403467 7.596336 8.192031 7.743262 6.631948 24 C 6.511745 7.600305 7.965225 7.351661 6.274731 25 C 7.810267 8.809574 9.052888 8.381139 7.380232 26 C 8.931504 9.966723 10.302776 9.698635 8.690246 27 C 10.150834 11.123120 11.367459 10.721521 9.768432 28 C 10.383603 11.254680 11.328243 10.592524 9.718879 29 C 9.442445 10.249572 10.209097 9.404615 8.571379 30 C 8.121503 8.986283 9.014957 8.226901 7.325934 31 C 11.740397 12.563294 12.574898 11.821211 10.999289 32 H 4.678243 4.772806 4.967120 4.919567 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451329 9.125504 8.748519 7.655330 38 H 8.976647 10.080068 10.554181 10.035355 8.985731 39 H 11.031994 12.028194 12.332372 11.727563 10.764009 40 H 9.855000 10.564303 10.383395 9.518029 8.774139 41 H 7.452842 8.249850 8.165870 7.306589 6.442619 42 H 4.060840 5.011502 5.103498 4.177004 2.931619 43 H 4.391983 5.617631 6.104351 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322651 8.772069 34 H 3.866934 4.577225 6.213449 6.550997 7.915315 35 H 5.999174 7.045131 9.116281 8.855921 9.879662 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109613 43 H 2.833096 3.577474 5.319547 5.504427 6.824489 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850004 12.820177 11.500742 33 H 9.647416 10.996071 11.533884 10.819149 9.446572 34 H 8.922535 10.197909 10.571145 9.742736 8.401230 35 H 11.125463 12.142506 12.048398 10.912614 9.775018 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565323 8.549970 7.267212 43 H 7.827236 9.079436 9.443453 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955303 4.960928 3.559165 0.000000 35 H 13.250291 5.575898 7.023542 4.254336 0.000000 36 H 8.606512 6.628863 5.417395 4.505787 5.822961 37 H 6.583055 10.696673 7.377573 6.956360 10.033147 38 H 4.568981 12.464718 9.390094 8.838493 11.407170 39 H 2.663520 14.570504 11.726208 11.011593 13.108756 40 H 2.667009 13.134245 11.431820 10.255643 11.027614 41 H 4.587230 10.723900 8.990736 7.845946 8.912953 42 H 10.886415 4.573895 3.830071 4.516611 6.137458 43 H 10.818440 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472445 10.382553 8.888101 43 H 3.386476 6.145430 7.774565 9.896360 9.167227 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794877 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428852768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076359764 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3221 3193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000068 -0.000000139 2 9 -0.000000906 0.000001086 0.000000355 3 9 0.000000495 -0.000000138 0.000000029 4 8 -0.000000793 -0.000000054 -0.000000191 5 1 -0.000000900 0.000000201 -0.000000076 6 7 -0.000001256 -0.000000482 -0.000000505 7 7 -0.000000468 -0.000000576 -0.000000363 8 7 -0.000000635 -0.000000571 -0.000000413 9 7 0.000000322 0.000000001 0.000000008 10 7 0.000001894 0.000000172 0.000000447 11 6 -0.000000843 -0.000000516 -0.000000419 12 6 -0.000001116 -0.000000540 -0.000000477 13 6 -0.000000370 -0.000000602 -0.000000368 14 6 -0.000000322 -0.000000139 -0.000000180 15 6 -0.000000287 0.000000140 0.000000057 16 6 -0.000000631 0.000000498 0.000000132 17 6 -0.000000542 0.000000824 0.000000274 18 6 -0.000000095 0.000000840 0.000000395 19 6 0.000000161 0.000000426 0.000000220 20 6 0.000000127 0.000000204 0.000000108 21 6 0.000000014 -0.000000108 -0.000000109 22 6 -0.000000069 -0.000000111 -0.000000008 23 6 -0.000000276 -0.000000054 -0.000000073 24 6 0.000000203 -0.000000049 0.000000045 25 6 0.000000548 0.000000031 0.000000129 26 6 0.000000435 0.000000005 0.000000107 27 6 0.000000777 0.000000048 0.000000182 28 6 0.000001246 0.000000104 0.000000309 29 6 0.000001373 0.000000115 0.000000327 30 6 0.000001030 0.000000081 0.000000227 31 6 0.000001595 0.000000147 0.000000399 32 1 -0.000000820 -0.000000480 -0.000000390 33 1 -0.000001333 -0.000000565 -0.000000534 34 1 -0.000000983 0.000000513 0.000000048 35 1 -0.000000050 0.000001053 0.000000530 36 1 0.000000367 -0.000000133 0.000000009 37 1 -0.000000463 -0.000000013 -0.000000096 38 1 0.000000076 -0.000000020 0.000000008 39 1 0.000000692 0.000000050 0.000000164 40 1 0.000001724 0.000000148 0.000000409 41 1 0.000001109 0.000000074 0.000000252 42 1 0.000000009 -0.000000711 -0.000000339 43 1 -0.000000461 -0.000000833 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000017 Search for a local minimum. Step number 110 out of a maximum of 236 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 11 12 13 14 15 16 17 18 19 20 110 DE= -3.59D-11 DEPred=-2.50D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00393 0.00539 0.00675 0.01108 Eigenvalues --- 0.01185 0.01424 0.01522 0.01611 0.01821 Eigenvalues --- 0.01843 0.01880 0.01983 0.02090 0.02122 Eigenvalues --- 0.02123 0.02153 0.02182 0.02190 0.02194 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02320 0.02363 0.02433 0.02505 0.02523 Eigenvalues --- 0.02592 0.03538 0.04467 0.05430 0.05463 Eigenvalues --- 0.05649 0.06195 0.06373 0.07192 0.07496 Eigenvalues --- 0.08116 0.08154 0.09300 0.12799 0.13244 Eigenvalues --- 0.15302 0.15691 0.15834 0.15875 0.15988 Eigenvalues --- 0.16002 0.16004 0.16008 0.16030 0.16109 Eigenvalues --- 0.16235 0.16570 0.19746 0.21563 0.22029 Eigenvalues --- 0.22820 0.23075 0.23347 0.23365 0.23650 Eigenvalues --- 0.23921 0.24358 0.24789 0.24892 0.24942 Eigenvalues --- 0.25101 0.25619 0.25859 0.26230 0.26565 Eigenvalues --- 0.27659 0.31431 0.33014 0.34227 0.34664 Eigenvalues --- 0.34933 0.35416 0.35520 0.35797 0.35846 Eigenvalues --- 0.35882 0.35960 0.35995 0.36068 0.36208 Eigenvalues --- 0.36459 0.36550 0.37044 0.38453 0.39772 Eigenvalues --- 0.40490 0.41094 0.41796 0.42556 0.43009 Eigenvalues --- 0.43719 0.44663 0.45222 0.46128 0.46345 Eigenvalues --- 0.46828 0.47252 0.47465 0.47837 0.49400 Eigenvalues --- 0.50036 0.51760 0.52317 0.52820 0.53655 Eigenvalues --- 0.53673 0.54451 0.54709 0.55950 0.57003 Eigenvalues --- 0.60959 0.67775 1.28725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.53834618D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00602890D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.608246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329647 7.763651 2 9 0 -0.202199 7.355342 1.467773 3 9 0 3.056403 10.102787 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058417 6 7 0 4.823087 6.250516 1.485235 7 7 0 4.793580 8.246674 2.542665 8 7 0 4.713247 7.233153 3.432939 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168759 9.200846 15.905141 11 6 0 4.861749 7.604486 1.395131 12 6 0 4.718901 6.055222 2.782124 13 6 0 4.478856 7.502951 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292217 7.347447 3.270810 17 6 0 0.558517 8.047942 2.330412 18 6 0 0.530553 9.442669 2.312194 19 6 0 1.358784 10.109759 3.179679 20 6 0 2.142537 9.441785 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764507 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071132 6.442370 12.153569 27 6 0 0.701844 6.923078 13.395556 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718286 9.178829 12.516168 30 6 0 1.087161 8.688148 11.278277 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948564 8.130799 0.459507 33 1 0 4.647521 5.110863 3.293014 34 1 0 1.282542 6.268981 3.235242 35 1 0 -0.184774 9.941768 1.667762 36 1 0 2.662065 8.883323 6.635868 37 1 0 1.583624 4.618165 9.986174 38 1 0 1.213130 5.378377 12.028444 39 1 0 0.553224 6.244523 14.222604 40 1 0 0.579384 10.239679 12.664869 41 1 0 1.240859 9.359633 10.446727 42 1 0 4.764456 8.531465 5.012098 43 1 0 5.076211 6.831573 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153183 4.679870 7 N 6.506839 5.187261 3.423375 4.004129 4.627360 8 N 5.342678 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747001 4.191295 4.212065 10 N 9.328707 14.554882 11.565235 11.689670 11.570506 11 C 7.256603 5.070593 4.619104 4.568128 5.105820 12 C 5.615691 5.256906 4.833483 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329051 24 C 2.555285 8.505834 6.071005 4.887392 4.827539 25 C 3.984971 9.724764 7.069510 6.342644 6.259059 26 C 4.674702 10.800052 8.419963 7.289486 7.174661 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172618 9.283893 9.111701 9.004501 29 C 6.299868 11.235633 8.081765 8.380196 8.300463 30 C 4.993850 9.984228 6.884038 6.999970 6.936088 31 C 8.173382 13.478327 10.525545 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577371 6.049531 33 H 5.087060 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055205 38 H 4.384649 10.836942 8.801012 7.132857 7.007023 39 H 6.735513 12.825377 10.453325 9.408152 9.270481 40 H 7.131295 11.589013 8.213111 9.008437 8.941295 41 H 4.941495 9.312423 5.944380 6.565593 6.533792 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969371 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003987 16 C 4.105921 3.687594 3.426777 5.547985 12.852853 17 C 4.704426 4.245033 4.375069 6.593154 13.642998 18 C 5.412906 4.433613 4.861375 6.833117 13.613071 19 C 5.455849 3.959128 4.426220 6.114044 12.849004 20 C 4.903103 3.283759 3.448182 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000661 11.837045 11.031772 5.046299 2.586861 29 C 12.128722 10.814235 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088804 3.569097 5.754418 13.085428 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688041 38 H 11.178178 10.536923 9.464339 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477361 40 H 12.605818 11.144080 10.552562 4.838313 3.483999 41 H 10.139394 8.736973 8.110032 2.453988 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560171 3.594814 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144089 6.998101 26 C 11.465744 10.063800 8.150915 7.278059 8.207483 27 C 12.719250 11.381338 9.383349 8.532277 9.396846 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971813 10.977862 8.723315 7.906392 8.531143 30 C 10.634774 9.607625 7.385534 6.537020 7.205318 31 C 14.322267 13.208061 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472689 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460163 9.911759 8.189054 7.324073 8.347381 39 H 13.599888 12.176751 10.261532 9.419157 10.328389 40 H 12.340579 11.502779 9.173366 8.396882 8.898943 41 H 9.905694 9.042237 6.747565 5.921353 6.465543 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065109 5.450816 4.267666 23 C 6.403464 7.596333 8.192026 7.743259 6.631947 24 C 6.511742 7.600302 7.965221 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381134 7.380230 26 C 8.931486 9.966697 10.302750 9.698618 8.690238 27 C 10.150818 11.123097 11.367435 10.721504 9.768424 28 C 10.383600 11.254676 11.328237 10.592518 9.718875 29 C 9.442457 10.249589 10.209111 9.404622 8.571381 30 C 8.121517 8.986302 9.014974 8.226910 7.325937 31 C 11.740394 12.563290 12.574892 11.821204 10.999284 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451327 9.125501 8.748516 7.655328 38 H 8.976616 10.080026 10.554141 10.035329 8.985720 39 H 11.031969 12.028158 12.332336 11.727539 10.763997 40 H 9.855023 10.564334 10.383423 9.518045 8.774144 41 H 7.452873 8.249891 8.165908 7.306613 6.442629 42 H 4.060841 5.011503 5.103500 4.177006 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531301 4.952764 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116275 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833097 3.577475 5.319550 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850002 12.820168 11.500733 33 H 9.647430 10.996083 11.533886 10.819141 9.446564 34 H 8.922517 10.197893 10.571144 9.742750 8.401247 35 H 11.125431 12.142476 12.048391 10.912631 9.775038 36 H 6.239739 7.306053 7.292039 6.200285 4.906157 37 H 2.878884 4.208806 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453787 9.565323 8.549950 7.267190 43 H 7.827263 9.079460 9.443455 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955303 4.960927 3.559166 0.000000 35 H 13.250283 5.575899 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583060 10.696673 7.377575 6.956359 10.033143 38 H 4.568980 12.464734 9.390119 8.838461 11.407120 39 H 2.663520 14.570515 11.726227 11.011567 13.108711 40 H 2.667009 13.134229 11.431805 10.255668 11.027649 41 H 4.587230 10.723884 8.990718 7.845979 8.912999 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472484 10.382582 8.888067 43 H 3.386477 6.145431 7.774615 9.896396 9.167193 41 42 43 41 H 0.000000 42 H 6.529686 0.000000 43 H 6.794833 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429456595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076963586 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000057 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2691 2463. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000111 -0.000000181 2 9 -0.000000893 0.000001103 0.000000373 3 9 0.000000504 -0.000000124 0.000000054 4 8 -0.000000890 -0.000000118 -0.000000198 5 1 -0.000000804 0.000000224 -0.000000068 6 7 -0.000001320 -0.000000513 -0.000000453 7 7 -0.000000459 -0.000000538 -0.000000376 8 7 -0.000000684 -0.000000583 -0.000000376 9 7 0.000000315 -0.000000065 0.000000067 10 7 0.000001882 0.000000178 0.000000468 11 6 -0.000000794 -0.000000510 -0.000000422 12 6 -0.000001057 -0.000000583 -0.000000543 13 6 -0.000000358 -0.000000603 -0.000000374 14 6 -0.000000290 -0.000000186 -0.000000122 15 6 -0.000000298 0.000000244 0.000000030 16 6 -0.000000656 0.000000491 0.000000122 17 6 -0.000000583 0.000000732 0.000000240 18 6 -0.000000130 0.000000815 0.000000358 19 6 0.000000256 0.000000513 0.000000304 20 6 0.000000105 0.000000155 0.000000082 21 6 -0.000000003 -0.000000133 -0.000000036 22 6 -0.000000044 -0.000000028 -0.000000046 23 6 -0.000000283 0.000000005 -0.000000012 24 6 0.000000180 -0.000000027 -0.000000036 25 6 0.000000562 -0.000000001 0.000000134 26 6 0.000000449 0.000000020 0.000000082 27 6 0.000000805 -0.000000005 0.000000173 28 6 0.000001239 0.000000113 0.000000304 29 6 0.000001360 0.000000129 0.000000264 30 6 0.000001014 0.000000072 0.000000234 31 6 0.000001602 0.000000154 0.000000416 32 1 -0.000000823 -0.000000473 -0.000000384 33 1 -0.000001337 -0.000000543 -0.000000538 34 1 -0.000000975 0.000000517 0.000000051 35 1 -0.000000060 0.000001065 0.000000504 36 1 0.000000381 -0.000000139 -0.000000005 37 1 -0.000000461 0.000000015 -0.000000107 38 1 0.000000098 0.000000001 0.000000015 39 1 0.000000702 0.000000060 0.000000166 40 1 0.000001715 0.000000139 0.000000413 41 1 0.000001093 0.000000062 0.000000259 42 1 0.000000007 -0.000000712 -0.000000342 43 1 -0.000000473 -0.000000812 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 Search for a local minimum. Step number 111 out of a maximum of 236 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 12 13 14 15 16 17 18 19 20 21 111 DE= 4.32D-11 DEPred=-7.61D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00357 0.00536 0.00662 0.01106 Eigenvalues --- 0.01185 0.01423 0.01525 0.01611 0.01828 Eigenvalues --- 0.01843 0.01880 0.01982 0.02089 0.02122 Eigenvalues --- 0.02123 0.02152 0.02182 0.02189 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02308 Eigenvalues --- 0.02320 0.02365 0.02433 0.02505 0.02523 Eigenvalues --- 0.02593 0.03534 0.04470 0.05426 0.05463 Eigenvalues --- 0.05646 0.06162 0.06349 0.07203 0.07464 Eigenvalues --- 0.08114 0.08153 0.09300 0.12799 0.13244 Eigenvalues --- 0.15252 0.15693 0.15832 0.15877 0.15988 Eigenvalues --- 0.16002 0.16003 0.16008 0.16030 0.16105 Eigenvalues --- 0.16236 0.16517 0.19690 0.21585 0.22029 Eigenvalues --- 0.22828 0.23076 0.23350 0.23369 0.23650 Eigenvalues --- 0.23923 0.24364 0.24796 0.24892 0.24942 Eigenvalues --- 0.25102 0.25622 0.25860 0.26231 0.26612 Eigenvalues --- 0.27666 0.31416 0.33031 0.34213 0.34662 Eigenvalues --- 0.34934 0.35416 0.35519 0.35797 0.35847 Eigenvalues --- 0.35882 0.35960 0.35994 0.36069 0.36205 Eigenvalues --- 0.36458 0.36546 0.37058 0.38457 0.39814 Eigenvalues --- 0.40502 0.41103 0.41784 0.42547 0.43008 Eigenvalues --- 0.43712 0.44648 0.45231 0.46131 0.46366 Eigenvalues --- 0.46838 0.47250 0.47465 0.47849 0.49398 Eigenvalues --- 0.50034 0.51767 0.52312 0.52833 0.53654 Eigenvalues --- 0.53672 0.54430 0.54719 0.55956 0.57002 Eigenvalues --- 0.60964 0.67762 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.43382932D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02504685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05948 D80 0.08185 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00004 0.00004 0.09464 D82 -3.04722 0.00000 0.00000 0.00004 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.910867D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230128 5.329646 7.763648 2 9 0 -0.202198 7.355361 1.467770 3 9 0 3.056417 10.102785 4.835387 4 8 0 2.796155 5.892594 5.092504 5 1 0 1.848812 5.714514 5.058413 6 7 0 4.823082 6.250507 1.485236 7 7 0 4.793586 8.246665 2.542667 8 7 0 4.713247 7.233143 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200843 15.905143 11 6 0 4.861751 7.604477 1.395132 12 6 0 4.718894 6.055212 2.782125 13 6 0 4.478856 7.502941 4.825541 14 6 0 2.993709 7.285385 5.184842 15 6 0 2.087086 8.056260 4.170713 16 6 0 1.292216 7.347457 3.270809 17 6 0 0.558522 8.047957 2.330410 18 6 0 0.530565 9.442683 2.312194 19 6 0 1.358799 10.109768 3.179679 20 6 0 2.142548 9.441790 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071174 6.442374 12.153579 27 6 0 0.701887 6.923080 13.395567 28 6 0 0.522759 8.296409 13.582288 29 6 0 0.718244 9.178825 12.516159 30 6 0 1.087118 8.688145 11.278267 31 6 0 0.141121 8.796493 14.864435 32 1 0 4.948570 8.130791 0.459509 33 1 0 4.647509 5.110853 3.293013 34 1 0 1.282536 6.268991 3.235240 35 1 0 -0.184758 9.941786 1.667761 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583604 4.618166 9.986171 38 1 0 1.213209 5.378384 12.028462 39 1 0 0.553302 6.244529 14.222623 40 1 0 0.579309 10.239671 12.664852 41 1 0 1.240784 9.359627 10.446709 42 1 0 4.764461 8.531454 5.012100 43 1 0 5.076207 6.831560 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153182 4.679869 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328706 14.554884 11.565238 11.689669 11.570506 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678986 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774352 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814430 19 C 6.679936 3.599181 2.371354 4.848654 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947242 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071004 4.887392 4.827541 25 C 3.984971 9.724766 7.069510 6.342644 6.259060 26 C 4.674701 10.800071 8.419960 7.289485 7.174669 27 C 6.049220 11.969819 9.430324 8.624889 8.502011 28 C 6.750805 12.172620 9.283894 9.111701 9.004501 29 C 6.299867 11.235618 8.081770 8.380195 8.300458 30 C 4.993849 9.984212 6.884043 6.999969 6.936082 31 C 8.173381 13.478329 10.525548 10.534347 10.419831 32 H 8.281714 5.305496 5.159198 5.577371 6.049530 33 H 5.087059 5.647033 5.461674 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421530 9.123841 7.666863 5.200232 5.055206 38 H 4.384648 10.836975 8.801006 7.132856 7.007036 39 H 6.735512 12.825405 10.453322 9.408152 9.270491 40 H 7.131294 11.588988 8.213119 9.008437 8.941286 41 H 4.941494 9.312391 5.944388 6.565593 6.533780 42 H 4.923965 6.213950 2.327601 3.293065 4.054418 43 H 3.969370 6.626720 3.891768 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810953 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134280 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849306 4.616940 12.003989 16 C 4.105921 3.687594 3.426777 5.547985 12.852855 17 C 4.704426 4.245033 4.375069 6.593155 13.643000 18 C 5.412906 4.433612 4.861375 6.833118 13.613075 19 C 5.455849 3.959128 4.426220 6.114045 12.849007 20 C 4.903103 3.283760 3.448182 5.019284 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750608 24 C 8.871694 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673872 10.744351 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128726 10.814243 10.111903 4.202458 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949471 4.088804 3.569097 5.754419 13.085429 35 H 6.223931 5.331304 5.868821 7.741075 14.256658 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718653 3.332259 7.688038 38 H 11.178166 10.536908 9.464322 4.064021 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477361 40 H 12.605826 11.144093 10.552575 4.838315 3.483999 41 H 10.139403 8.736988 8.110048 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976773 43 H 4.005090 3.236683 2.078637 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465738 10.063792 8.150904 7.278057 8.207488 27 C 12.719245 11.381331 9.383340 8.532275 9.396851 28 C 12.955014 11.801443 9.641624 8.811633 9.543718 29 C 11.971819 10.977868 8.723324 7.906394 8.531140 30 C 10.634780 9.607631 7.385544 6.537022 7.205313 31 C 14.322268 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472689 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663013 37 H 9.668001 7.987079 6.583047 5.670557 6.774477 38 H 11.460151 9.911745 8.189033 7.324068 8.347389 39 H 13.599880 12.176741 10.261517 9.419155 10.328397 40 H 12.340589 11.502789 9.173383 8.396886 8.898937 41 H 9.905705 9.042249 6.747586 5.921358 6.465534 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631947 24 C 6.511743 7.600303 7.965223 7.351659 6.274730 25 C 7.810266 8.809572 9.052885 8.381136 7.380231 26 C 8.931497 9.966712 10.302765 9.698628 8.690243 27 C 10.150828 11.123111 11.367449 10.721514 9.768429 28 C 10.383601 11.254678 11.328240 10.592521 9.718877 29 C 9.442449 10.249578 10.209101 9.404616 8.571379 30 C 8.121508 8.986289 9.014962 8.226903 7.325934 31 C 11.740396 12.563292 12.574895 11.821208 10.999287 32 H 4.678241 4.772804 4.967119 4.919566 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852873 3.892035 2.678722 37 H 7.254655 8.451327 9.125501 8.748517 7.655329 38 H 8.976635 10.080052 10.554165 10.035345 8.985727 39 H 11.031985 12.028180 12.332357 11.727554 10.764004 40 H 9.855008 10.564314 10.383405 9.518034 8.774141 41 H 7.452853 8.249865 8.165883 7.306597 6.442622 42 H 4.060841 5.011502 5.103499 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577225 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116277 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919049 7.109613 43 H 2.833096 3.577475 5.319549 5.504429 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820173 11.500738 33 H 9.647422 10.996076 11.533885 10.819146 9.446569 34 H 8.922528 10.197903 10.571144 9.742742 8.401237 35 H 11.125450 12.142494 12.048394 10.912619 9.775025 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878885 4.208805 5.252326 5.286709 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306946 9.453776 9.565323 8.549962 7.267204 43 H 7.827246 9.079445 9.443454 8.635711 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955303 4.960926 3.559166 0.000000 35 H 13.250287 5.575898 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377575 6.956359 10.033144 38 H 4.568981 12.464724 9.390104 8.838481 11.407150 39 H 2.663520 14.570508 11.726215 11.011584 13.108738 40 H 2.667009 13.134239 11.431814 10.255653 11.027626 41 H 4.587230 10.723893 8.990729 7.845958 8.912969 42 H 10.886415 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210447 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095049 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472460 10.382564 8.888088 43 H 3.386476 6.145432 7.774584 9.896374 9.167215 41 42 43 41 H 0.000000 42 H 6.529713 0.000000 43 H 6.794861 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429160993 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076667986 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000036 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2862 2668. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000569 -0.000000100 -0.000000144 2 9 -0.000000899 0.000001092 0.000000358 3 9 0.000000475 -0.000000168 0.000000022 4 8 -0.000000834 -0.000000119 -0.000000197 5 1 -0.000000854 0.000000219 -0.000000062 6 7 -0.000001226 -0.000000504 -0.000000473 7 7 -0.000000469 -0.000000557 -0.000000383 8 7 -0.000000646 -0.000000604 -0.000000391 9 7 0.000000320 -0.000000070 0.000000015 10 7 0.000001882 0.000000177 0.000000464 11 6 -0.000000850 -0.000000491 -0.000000425 12 6 -0.000001143 -0.000000557 -0.000000518 13 6 -0.000000366 -0.000000607 -0.000000358 14 6 -0.000000298 -0.000000139 -0.000000154 15 6 -0.000000276 0.000000198 0.000000075 16 6 -0.000000640 0.000000508 0.000000108 17 6 -0.000000579 0.000000739 0.000000242 18 6 -0.000000122 0.000000809 0.000000370 19 6 0.000000248 0.000000529 0.000000295 20 6 0.000000143 0.000000185 0.000000115 21 6 -0.000000015 -0.000000119 -0.000000076 22 6 -0.000000072 -0.000000032 -0.000000012 23 6 -0.000000286 0.000000005 -0.000000073 24 6 0.000000212 -0.000000036 0.000000054 25 6 0.000000548 0.000000015 0.000000116 26 6 0.000000449 0.000000023 0.000000074 27 6 0.000000777 0.000000042 0.000000183 28 6 0.000001245 0.000000099 0.000000288 29 6 0.000001374 0.000000120 0.000000307 30 6 0.000001019 0.000000058 0.000000241 31 6 0.000001612 0.000000146 0.000000390 32 1 -0.000000819 -0.000000477 -0.000000392 33 1 -0.000001339 -0.000000549 -0.000000530 34 1 -0.000000982 0.000000503 0.000000055 35 1 -0.000000075 0.000001069 0.000000504 36 1 0.000000372 -0.000000139 -0.000000001 37 1 -0.000000464 -0.000000001 -0.000000107 38 1 0.000000079 -0.000000013 0.000000015 39 1 0.000000694 0.000000053 0.000000163 40 1 0.000001723 0.000000141 0.000000411 41 1 0.000001105 0.000000072 0.000000260 42 1 0.000000005 -0.000000698 -0.000000340 43 1 -0.000000461 -0.000000821 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000011 Search for a local minimum. Step number 112 out of a maximum of 236 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 13 14 15 16 17 18 19 20 112 DE= 9.09D-13 DEPred=-3.91D-12 R=-2.33D-01 Trust test=-2.33D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00080 0.00404 0.00549 0.00678 0.01090 Eigenvalues --- 0.01187 0.01416 0.01525 0.01611 0.01824 Eigenvalues --- 0.01843 0.01879 0.01978 0.02088 0.02121 Eigenvalues --- 0.02122 0.02150 0.02182 0.02190 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02323 0.02363 0.02433 0.02505 0.02523 Eigenvalues --- 0.02590 0.03536 0.04495 0.05417 0.05462 Eigenvalues --- 0.05642 0.06198 0.06364 0.07190 0.07492 Eigenvalues --- 0.08113 0.08154 0.09294 0.12796 0.13244 Eigenvalues --- 0.15311 0.15666 0.15829 0.15873 0.15988 Eigenvalues --- 0.16002 0.16003 0.16008 0.16027 0.16106 Eigenvalues --- 0.16221 0.16570 0.19750 0.21450 0.22029 Eigenvalues --- 0.22811 0.23069 0.23360 0.23367 0.23651 Eigenvalues --- 0.23922 0.24361 0.24784 0.24889 0.24943 Eigenvalues --- 0.25104 0.25617 0.25859 0.26233 0.26599 Eigenvalues --- 0.27654 0.31370 0.33034 0.34228 0.34584 Eigenvalues --- 0.34928 0.35410 0.35514 0.35791 0.35845 Eigenvalues --- 0.35882 0.35958 0.35994 0.36064 0.36198 Eigenvalues --- 0.36458 0.36552 0.36931 0.38418 0.39799 Eigenvalues --- 0.40472 0.41080 0.41797 0.42541 0.43005 Eigenvalues --- 0.43710 0.44667 0.45228 0.46130 0.46362 Eigenvalues --- 0.46840 0.47251 0.47460 0.47852 0.49404 Eigenvalues --- 0.50004 0.51792 0.52308 0.52832 0.53629 Eigenvalues --- 0.53704 0.54460 0.54732 0.55937 0.56998 Eigenvalues --- 0.60902 0.67695 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.14447767D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.99064305D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00003 -0.00003 0.08185 D81 0.09464 -0.00000 0.00000 -0.00004 -0.00004 0.09460 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.398043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202201 7.355344 1.467775 3 9 0 3.056406 10.102787 4.835385 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058416 6 7 0 4.823087 6.250515 1.485235 7 7 0 4.793581 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200846 15.905141 11 6 0 4.861749 7.604485 1.395131 12 6 0 4.718900 6.055220 2.782124 13 6 0 4.478857 7.502950 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292216 7.347448 3.270811 17 6 0 0.558517 8.047944 2.330413 18 6 0 0.530554 9.442670 2.312196 19 6 0 1.358786 10.109760 3.179679 20 6 0 2.142539 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071137 6.442371 12.153570 27 6 0 0.701849 6.923078 13.395557 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718281 9.178829 12.516167 30 6 0 1.087155 8.688148 11.278275 31 6 0 0.141119 8.796495 14.864434 32 1 0 4.948565 8.130798 0.459507 33 1 0 4.647520 5.110861 3.293013 34 1 0 1.282541 6.268982 3.235243 35 1 0 -0.184773 9.941770 1.667764 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583621 4.618165 9.986173 38 1 0 1.213139 5.378378 12.028446 39 1 0 0.553233 6.244524 14.222606 40 1 0 0.579375 10.239678 12.664867 41 1 0 1.240850 9.359632 10.446725 42 1 0 4.764457 8.531464 5.012098 43 1 0 5.076211 6.831571 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402283 4.153183 4.679870 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747001 4.191295 4.212065 10 N 9.328707 14.554880 11.565236 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800052 8.419963 7.289485 7.174662 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172616 9.283893 9.111701 9.004500 29 C 6.299868 11.235629 8.081766 8.380196 8.300462 30 C 4.993850 9.984224 6.884039 6.999970 6.936087 31 C 8.173382 13.478325 10.525546 10.534347 10.419830 32 H 8.281715 5.305499 5.159197 5.577371 6.049532 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836944 8.801011 7.132857 7.007024 39 H 6.735512 12.825378 10.453324 9.408152 9.270482 40 H 7.131294 11.589008 8.213112 9.008437 8.941294 41 H 4.941494 9.312417 5.944381 6.565593 6.533790 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616939 12.003987 16 C 4.105922 3.687595 3.426777 5.547984 12.852852 17 C 4.704427 4.245034 4.375070 6.593153 13.642997 18 C 5.412907 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283759 3.448182 5.019283 12.063050 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310495 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764409 2.821169 4.821624 31 C 14.401590 13.182324 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088805 3.569097 5.754417 13.085427 35 H 6.223933 5.331305 5.868821 7.741072 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718653 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433998 12.586110 11.606034 5.807214 3.477361 40 H 12.605820 11.144082 10.552564 4.838313 3.483999 41 H 10.139395 8.736975 8.110035 2.453989 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465743 10.063799 8.150914 7.278059 8.207483 27 C 12.719250 11.381337 9.383349 8.532277 9.396846 28 C 12.955014 11.801444 9.641624 8.811633 9.543716 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607626 7.385535 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911758 8.189052 7.324072 8.347381 39 H 13.599887 12.176750 10.261531 9.419157 10.328389 40 H 12.340581 11.502781 9.173369 8.396883 8.898942 41 H 9.905696 9.042239 6.747568 5.921354 6.465541 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052882 8.381133 7.380229 26 C 8.931486 9.966697 10.302751 9.698618 8.690238 27 C 10.150817 11.123097 11.367435 10.721505 9.768424 28 C 10.383599 11.254674 11.328236 10.592518 9.718875 29 C 9.442455 10.249586 10.209108 9.404620 8.571380 30 C 8.121515 8.986299 9.014971 8.226908 7.325936 31 C 11.740393 12.563289 12.574891 11.821204 10.999285 32 H 4.678243 4.772806 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976617 10.080028 10.554142 10.035330 8.985721 39 H 11.031969 12.028159 12.332337 11.727540 10.763998 40 H 9.855020 10.564330 10.383420 9.518043 8.774144 41 H 7.452869 8.249887 8.165904 7.306610 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577224 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109614 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850002 12.820169 11.500734 33 H 9.647429 10.996083 11.533886 10.819142 9.446565 34 H 8.922516 10.197893 10.571142 9.742748 8.401244 35 H 11.125432 12.142476 12.048389 10.912627 9.775035 36 H 6.239739 7.306053 7.292040 6.200285 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453786 9.565323 8.549952 7.267192 43 H 7.827262 9.079458 9.443455 8.635701 7.310716 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960928 3.559166 0.000000 35 H 13.250281 5.575900 7.023544 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505787 5.822960 37 H 6.583060 10.696673 7.377575 6.956357 10.033141 38 H 4.568980 12.464733 9.390118 8.838461 11.407122 39 H 2.663520 14.570514 11.726226 11.011568 13.108713 40 H 2.667009 13.134231 11.431807 10.255665 11.027645 41 H 4.587230 10.723885 8.990720 7.845975 8.912993 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472482 10.382580 8.888070 43 H 3.386476 6.145432 7.774612 9.896394 9.167196 41 42 43 41 H 0.000000 42 H 6.529690 0.000000 43 H 6.794837 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429562857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077069854 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000590 -0.000000093 -0.000000182 2 9 -0.000000902 0.000001100 0.000000366 3 9 0.000000458 -0.000000154 0.000000011 4 8 -0.000000850 -0.000000090 -0.000000200 5 1 -0.000000839 0.000000220 -0.000000068 6 7 -0.000001304 -0.000000508 -0.000000472 7 7 -0.000000456 -0.000000548 -0.000000369 8 7 -0.000000671 -0.000000588 -0.000000384 9 7 0.000000320 -0.000000050 0.000000050 10 7 0.000001884 0.000000179 0.000000468 11 6 -0.000000811 -0.000000510 -0.000000421 12 6 -0.000001073 -0.000000562 -0.000000519 13 6 -0.000000343 -0.000000599 -0.000000372 14 6 -0.000000324 -0.000000198 -0.000000115 15 6 -0.000000313 0.000000269 0.000000003 16 6 -0.000000645 0.000000492 0.000000130 17 6 -0.000000566 0.000000749 0.000000253 18 6 -0.000000117 0.000000818 0.000000367 19 6 0.000000250 0.000000471 0.000000305 20 6 0.000000146 0.000000187 0.000000115 21 6 0.000000006 -0.000000126 -0.000000041 22 6 -0.000000033 -0.000000045 -0.000000068 23 6 -0.000000284 -0.000000024 -0.000000027 24 6 0.000000181 -0.000000015 0.000000003 25 6 0.000000561 0.000000017 0.000000126 26 6 0.000000444 0.000000021 0.000000113 27 6 0.000000800 0.000000047 0.000000187 28 6 0.000001241 0.000000115 0.000000307 29 6 0.000001351 0.000000102 0.000000305 30 6 0.000001006 0.000000083 0.000000248 31 6 0.000001615 0.000000130 0.000000359 32 1 -0.000000822 -0.000000476 -0.000000387 33 1 -0.000001337 -0.000000549 -0.000000539 34 1 -0.000000977 0.000000515 0.000000049 35 1 -0.000000061 0.000001069 0.000000504 36 1 0.000000377 -0.000000147 -0.000000004 37 1 -0.000000466 -0.000000009 -0.000000094 38 1 0.000000099 -0.000000014 0.000000012 39 1 0.000000706 0.000000059 0.000000160 40 1 0.000001715 0.000000132 0.000000406 41 1 0.000001092 0.000000065 0.000000253 42 1 0.000000005 -0.000000713 -0.000000342 43 1 -0.000000471 -0.000000819 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 113 out of a maximum of 236 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 14 15 16 17 18 19 20 113 DE= -1.82D-12 DEPred=-2.40D-12 R= 7.59D-01 Trust test= 7.59D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00366 0.00539 0.00674 0.01099 Eigenvalues --- 0.01187 0.01419 0.01523 0.01610 0.01820 Eigenvalues --- 0.01843 0.01879 0.01981 0.02088 0.02122 Eigenvalues --- 0.02122 0.02153 0.02183 0.02190 0.02196 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02329 0.02364 0.02432 0.02505 0.02523 Eigenvalues --- 0.02593 0.03536 0.04496 0.05416 0.05458 Eigenvalues --- 0.05636 0.06189 0.06370 0.07203 0.07496 Eigenvalues --- 0.08113 0.08151 0.09296 0.12795 0.13244 Eigenvalues --- 0.15294 0.15678 0.15825 0.15870 0.15988 Eigenvalues --- 0.16002 0.16003 0.16008 0.16028 0.16105 Eigenvalues --- 0.16225 0.16571 0.19742 0.21520 0.22028 Eigenvalues --- 0.22787 0.23065 0.23346 0.23359 0.23646 Eigenvalues --- 0.23915 0.24347 0.24779 0.24889 0.24943 Eigenvalues --- 0.25100 0.25611 0.25859 0.26232 0.26551 Eigenvalues --- 0.27661 0.31372 0.33037 0.34226 0.34597 Eigenvalues --- 0.34928 0.35411 0.35514 0.35792 0.35844 Eigenvalues --- 0.35881 0.35959 0.35995 0.36063 0.36196 Eigenvalues --- 0.36458 0.36551 0.36921 0.38432 0.39806 Eigenvalues --- 0.40485 0.41064 0.41794 0.42532 0.43006 Eigenvalues --- 0.43705 0.44670 0.45221 0.46128 0.46338 Eigenvalues --- 0.46840 0.47252 0.47450 0.47849 0.49400 Eigenvalues --- 0.50006 0.51760 0.52311 0.52810 0.53607 Eigenvalues --- 0.53698 0.54451 0.54735 0.55940 0.56997 Eigenvalues --- 0.60907 0.67694 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.30404424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.43206593D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04722 0.00000 0.00000 0.00006 0.00006 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.373658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355371 1.467772 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092504 5 1 0 1.848808 5.714516 5.058412 6 7 0 4.823080 6.250503 1.485235 7 7 0 4.793588 8.246661 2.542667 8 7 0 4.713246 7.233139 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861753 7.604473 1.395132 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478856 7.502937 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170713 16 6 0 1.292216 7.347461 3.270810 17 6 0 0.558523 8.047963 2.330412 18 6 0 0.530570 9.442690 2.312196 19 6 0 1.358807 10.109772 3.179681 20 6 0 2.142554 9.441791 4.068039 21 6 0 2.642663 7.810296 6.510543 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071193 6.442376 12.153583 27 6 0 0.701906 6.923082 13.395571 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718224 9.178823 12.516154 30 6 0 1.087098 8.688143 11.278262 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948573 8.130787 0.459509 33 1 0 4.647503 5.110849 3.293012 34 1 0 1.282532 6.268995 3.235240 35 1 0 -0.184753 9.941795 1.667764 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986169 38 1 0 1.213244 5.378388 12.028470 39 1 0 0.553336 6.244531 14.222632 40 1 0 0.579274 10.239668 12.664843 41 1 0 1.240750 9.359624 10.446700 42 1 0 4.764464 8.531449 5.012100 43 1 0 5.076206 6.831554 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187263 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868181 3.626759 9 N 2.595683 7.614724 4.747001 4.191295 4.212066 10 N 9.328705 14.554881 11.565240 11.689669 11.570506 11 C 7.256603 5.070596 4.619105 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071004 4.887392 4.827541 25 C 3.984971 9.724764 7.069510 6.342644 6.259060 26 C 4.674701 10.800076 8.419960 7.289485 7.174672 27 C 6.049220 11.969824 9.430323 8.624889 8.502014 28 C 6.750805 12.172617 9.283895 9.111701 9.004501 29 C 6.299867 11.235608 8.081772 8.380195 8.300455 30 C 4.993849 9.984201 6.884045 6.999969 6.936079 31 C 8.173381 13.478326 10.525549 10.534347 10.419830 32 H 8.281714 5.305499 5.159197 5.577371 6.049531 33 H 5.087060 5.647034 5.461673 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421530 9.123839 7.666864 5.200232 5.055206 38 H 4.384648 10.836987 8.801004 7.132856 7.007041 39 H 6.735512 12.825414 10.453321 9.408152 9.270495 40 H 7.131293 11.588972 8.213123 9.008437 8.941281 41 H 4.941494 9.312373 5.944392 6.565593 6.533774 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003988 16 C 4.105922 3.687596 3.426778 5.547984 12.852853 17 C 4.704427 4.245034 4.375070 6.593153 13.642998 18 C 5.412907 4.433614 4.861375 6.833117 13.613073 19 C 5.455850 3.959128 4.426220 6.114044 12.849007 20 C 4.903103 3.283760 3.448182 5.019283 12.063053 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643743 14.106391 34 H 3.949473 4.088806 3.569097 5.754418 13.085427 35 H 6.223933 5.331305 5.868821 7.741073 14.256655 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178162 10.536902 9.464315 4.064020 5.616910 39 H 13.433988 12.586097 11.606018 5.807212 3.477360 40 H 12.605831 11.144100 10.552582 4.838316 3.483999 41 H 10.139408 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998101 26 C 11.465736 10.063790 8.150900 7.278056 8.207490 27 C 12.719244 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801443 9.641625 8.811633 9.543717 29 C 11.971822 10.977871 8.723329 7.906395 8.531137 30 C 10.634783 9.607634 7.385550 6.537023 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460146 9.911739 8.189024 7.324066 8.347392 39 H 13.599877 12.176737 10.261511 9.419153 10.328399 40 H 12.340594 11.502795 9.173391 8.396888 8.898933 41 H 9.905711 9.042255 6.747597 5.921360 6.465528 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600302 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698630 8.690244 27 C 10.150830 11.123114 11.367453 10.721517 9.768430 28 C 10.383600 11.254676 11.328239 10.592520 9.718877 29 C 9.442443 10.249570 10.209093 9.404612 8.571377 30 C 8.121501 8.986281 9.014954 8.226898 7.325932 31 C 11.740394 12.563290 12.574893 11.821207 10.999287 32 H 4.678243 4.772806 4.967121 4.919568 4.755415 33 H 4.032478 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976642 10.080061 10.554173 10.035350 8.985729 39 H 11.031990 12.028187 12.332364 11.727558 10.764007 40 H 9.854999 10.564302 10.383393 9.518027 8.774138 41 H 7.452842 8.249850 8.165869 7.306588 6.442618 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653913 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577224 6.213446 6.550995 7.915313 35 H 5.999173 7.045128 9.116276 8.855916 9.879657 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850004 12.820176 11.500741 33 H 9.647419 10.996073 11.533885 10.819149 9.446572 34 H 8.922531 10.197906 10.571143 9.742735 8.401230 35 H 11.125455 12.142498 12.048392 10.912610 9.775015 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565325 8.549969 7.267211 43 H 7.827240 9.079441 9.443455 8.635718 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955301 4.960928 3.559166 0.000000 35 H 13.250284 5.575900 7.023544 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377575 6.956358 10.033142 38 H 4.568981 12.464720 9.390098 8.838488 11.407161 39 H 2.663520 14.570505 11.726211 11.011589 13.108747 40 H 2.667009 13.134243 11.431819 10.255644 11.027611 41 H 4.587230 10.723898 8.990735 7.845947 8.912952 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472450 10.382557 8.888099 43 H 3.386476 6.145433 7.774572 9.896366 9.167227 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794875 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429240147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076747148 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000048 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000562 -0.000000072 -0.000000121 2 9 -0.000000915 0.000001079 0.000000347 3 9 0.000000500 -0.000000140 0.000000042 4 8 -0.000000802 -0.000000064 -0.000000201 5 1 -0.000000892 0.000000209 -0.000000064 6 7 -0.000001219 -0.000000497 -0.000000495 7 7 -0.000000459 -0.000000553 -0.000000356 8 7 -0.000000630 -0.000000568 -0.000000422 9 7 0.000000313 -0.000000043 0.000000045 10 7 0.000001900 0.000000175 0.000000454 11 6 -0.000000871 -0.000000527 -0.000000410 12 6 -0.000001144 -0.000000550 -0.000000499 13 6 -0.000000358 -0.000000599 -0.000000363 14 6 -0.000000351 -0.000000163 -0.000000171 15 6 -0.000000258 0.000000163 0.000000062 16 6 -0.000000631 0.000000492 0.000000126 17 6 -0.000000551 0.000000815 0.000000271 18 6 -0.000000128 0.000000788 0.000000360 19 6 0.000000188 0.000000530 0.000000247 20 6 0.000000147 0.000000152 0.000000121 21 6 0.000000001 -0.000000108 -0.000000071 22 6 -0.000000071 -0.000000093 -0.000000031 23 6 -0.000000295 -0.000000021 -0.000000076 24 6 0.000000225 -0.000000041 0.000000035 25 6 0.000000547 0.000000014 0.000000119 26 6 0.000000443 0.000000017 0.000000080 27 6 0.000000779 0.000000023 0.000000170 28 6 0.000001254 0.000000104 0.000000301 29 6 0.000001381 0.000000126 0.000000308 30 6 0.000001029 0.000000061 0.000000223 31 6 0.000001575 0.000000153 0.000000419 32 1 -0.000000819 -0.000000478 -0.000000391 33 1 -0.000001333 -0.000000558 -0.000000540 34 1 -0.000000980 0.000000506 0.000000054 35 1 -0.000000058 0.000001063 0.000000516 36 1 0.000000364 -0.000000137 0.000000005 37 1 -0.000000459 0.000000010 -0.000000113 38 1 0.000000073 -0.000000008 0.000000011 39 1 0.000000691 0.000000051 0.000000168 40 1 0.000001724 0.000000151 0.000000413 41 1 0.000001109 0.000000073 0.000000257 42 1 0.000000003 -0.000000703 -0.000000342 43 1 -0.000000461 -0.000000830 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 114 out of a maximum of 236 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 15 16 17 18 19 20 114 DE= 8.64D-12 DEPred=-6.37D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00398 0.00545 0.00679 0.01104 Eigenvalues --- 0.01189 0.01421 0.01524 0.01610 0.01822 Eigenvalues --- 0.01843 0.01879 0.01981 0.02089 0.02122 Eigenvalues --- 0.02122 0.02152 0.02183 0.02190 0.02195 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02324 0.02364 0.02433 0.02506 0.02523 Eigenvalues --- 0.02592 0.03536 0.04489 0.05411 0.05459 Eigenvalues --- 0.05637 0.06202 0.06370 0.07207 0.07500 Eigenvalues --- 0.08115 0.08154 0.09298 0.12796 0.13245 Eigenvalues --- 0.15307 0.15686 0.15830 0.15872 0.15988 Eigenvalues --- 0.16003 0.16003 0.16008 0.16028 0.16106 Eigenvalues --- 0.16228 0.16573 0.19742 0.21552 0.22029 Eigenvalues --- 0.22805 0.23071 0.23352 0.23360 0.23649 Eigenvalues --- 0.23919 0.24355 0.24785 0.24889 0.24943 Eigenvalues --- 0.25103 0.25612 0.25860 0.26232 0.26593 Eigenvalues --- 0.27665 0.31379 0.33040 0.34224 0.34624 Eigenvalues --- 0.34929 0.35413 0.35513 0.35794 0.35844 Eigenvalues --- 0.35881 0.35960 0.35997 0.36065 0.36199 Eigenvalues --- 0.36459 0.36552 0.36978 0.38432 0.39823 Eigenvalues --- 0.40500 0.41063 0.41799 0.42528 0.43006 Eigenvalues --- 0.43711 0.44668 0.45228 0.46129 0.46354 Eigenvalues --- 0.46842 0.47252 0.47460 0.47853 0.49405 Eigenvalues --- 0.49997 0.51774 0.52314 0.52823 0.53623 Eigenvalues --- 0.53705 0.54456 0.54735 0.55944 0.56998 Eigenvalues --- 0.60929 0.67725 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.05500167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83515215D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00007 -0.00007 -3.05953 D80 0.08190 -0.00000 0.00000 -0.00007 -0.00007 0.08184 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.185215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230144 5.329647 7.763651 2 9 0 -0.202198 7.355338 1.467771 3 9 0 3.056399 10.102788 4.835384 4 8 0 2.796165 5.892595 5.092506 5 1 0 1.848823 5.714509 5.058417 6 7 0 4.823089 6.250517 1.485236 7 7 0 4.793579 8.246676 2.542666 8 7 0 4.713247 7.233155 3.432940 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168757 9.200846 15.905142 11 6 0 4.861749 7.604487 1.395131 12 6 0 4.718902 6.055223 2.782125 13 6 0 4.478855 7.502953 4.825540 14 6 0 2.993710 7.285387 5.184842 15 6 0 2.087082 8.056255 4.170712 16 6 0 1.292217 7.347445 3.270809 17 6 0 0.558517 8.047939 2.330410 18 6 0 0.530551 9.442665 2.312192 19 6 0 1.358781 10.109757 3.179677 20 6 0 2.142534 9.441785 4.068036 21 6 0 2.642659 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764510 5.490335 9.380838 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080969 26 6 0 1.071123 6.442369 12.153567 27 6 0 0.701836 6.923077 13.395554 28 6 0 0.522759 8.296411 13.582288 29 6 0 0.718296 9.178830 12.516171 30 6 0 1.087170 8.688149 11.278280 31 6 0 0.141121 8.796495 14.864434 32 1 0 4.948564 8.130800 0.459507 33 1 0 4.647523 5.110864 3.293015 34 1 0 1.282543 6.268979 3.235242 35 1 0 -0.184776 9.941763 1.667759 36 1 0 2.662061 8.883324 6.635867 37 1 0 1.583629 4.618165 9.986175 38 1 0 1.213113 5.378375 12.028440 39 1 0 0.553209 6.244521 14.222600 40 1 0 0.579401 10.239680 12.664874 41 1 0 1.240875 9.359634 10.446732 42 1 0 4.764454 8.531468 5.012098 43 1 0 5.076211 6.831576 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556860 0.964538 0.000000 6 N 6.854915 5.145333 5.402284 4.153183 4.679870 7 N 6.506838 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614726 4.747001 4.191295 4.212066 10 N 9.328707 14.554885 11.565235 11.689670 11.570507 11 C 7.256603 5.070593 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774352 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769910 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603396 4.428986 4.329052 24 C 2.555285 8.505836 6.071004 4.887392 4.827540 25 C 3.984971 9.724766 7.069509 6.342644 6.259059 26 C 4.674702 10.800050 8.419963 7.289485 7.174660 27 C 6.049221 11.969801 9.430325 8.624889 8.502004 28 C 6.750806 12.172621 9.283892 9.111701 9.004501 29 C 6.299868 11.235639 8.081764 8.380196 8.300465 30 C 4.993850 9.984234 6.884037 6.999970 6.936090 31 C 8.173382 13.478330 10.525545 10.534348 10.419831 32 H 8.281714 5.305496 5.159198 5.577371 6.049531 33 H 5.087059 5.647033 5.461673 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631955 37 H 2.421529 9.123842 7.666863 5.200232 5.055205 38 H 4.384649 10.836937 8.801013 7.132857 7.007020 39 H 6.735513 12.825374 10.453325 9.408152 9.270479 40 H 7.131295 11.589022 8.213109 9.008438 8.941298 41 H 4.941495 9.312433 5.944378 6.565594 6.533795 42 H 4.923964 6.213950 2.327601 3.293065 4.054418 43 H 3.969369 6.626719 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542092 14.286041 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440037 12 C 1.315643 2.205761 1.345776 6.810954 14.352620 13 C 3.583954 2.421506 1.437730 4.704419 12.134278 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164162 2.849306 4.616940 12.003988 16 C 4.105921 3.687594 3.426777 5.547986 12.852855 17 C 4.704426 4.245032 4.375069 6.593155 13.643000 18 C 5.412906 4.433612 4.861375 6.833118 13.613074 19 C 5.455850 3.959128 4.426221 6.114045 12.849005 20 C 4.903103 3.283760 3.448182 5.019284 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299954 7.750610 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432668 5.374358 26 C 11.310496 10.463346 9.483657 3.708947 4.818798 27 C 12.621122 11.673879 10.744359 4.846359 3.499171 28 C 13.000660 11.837045 11.031771 5.046299 2.586861 29 C 12.128721 10.814234 10.111893 4.202456 3.503208 30 C 10.761173 9.499648 8.764405 2.821168 4.821625 31 C 14.401589 13.182323 12.410779 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306428 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949472 4.088804 3.569096 5.754419 13.085430 35 H 6.223932 5.331304 5.868821 7.741075 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697102 37 H 9.242545 8.881200 7.718651 3.332259 7.688042 38 H 11.178179 10.536925 9.464342 4.064025 5.616909 39 H 13.434000 12.586113 11.606037 5.807215 3.477361 40 H 12.605816 11.144077 10.552558 4.838312 3.483999 41 H 10.139392 8.736970 8.110028 2.453987 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236683 2.078638 4.667740 11.943419 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251934 5.671775 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465744 10.063801 8.150917 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955013 11.801442 9.641623 8.811632 9.543717 29 C 11.971812 10.977860 8.723312 7.906391 8.531145 30 C 10.634773 9.607623 7.385530 6.537019 7.205320 31 C 14.322267 13.208060 11.012201 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987077 6.583045 5.670556 6.774477 38 H 11.460164 9.911761 8.189057 7.324074 8.347380 39 H 13.599889 12.176752 10.261534 9.419157 10.328388 40 H 12.340577 11.502777 9.173362 8.396881 8.898946 41 H 9.905692 9.042234 6.747560 5.921353 6.465546 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472564 5.647185 6.065110 5.450816 4.267667 23 C 6.403465 7.596334 8.192028 7.743259 6.631947 24 C 6.511743 7.600303 7.965223 7.351659 6.274730 25 C 7.810266 8.809571 9.052884 8.381135 7.380230 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150817 11.123096 11.367435 10.721504 9.768424 28 C 10.383602 11.254678 11.328240 10.592519 9.718876 29 C 9.442461 10.249594 10.209115 9.404625 8.571382 30 C 8.121521 8.986307 9.014979 8.226913 7.325939 31 C 11.740396 12.563293 12.574894 11.821206 10.999285 32 H 4.678241 4.772804 4.967120 4.919567 4.755414 33 H 4.032477 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892034 2.678721 37 H 7.254656 8.451328 9.125502 8.748517 7.655329 38 H 8.976613 10.080022 10.554137 10.035327 8.985720 39 H 11.031967 12.028156 12.332334 11.727538 10.763997 40 H 9.855028 10.564341 10.383431 9.518050 8.774147 41 H 7.452879 8.249899 8.165916 7.306618 6.442632 42 H 4.060841 5.011502 5.103500 4.177005 2.931620 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208144 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779562 2.472148 1.397651 31 C 8.775977 7.727994 6.605749 5.683723 4.215657 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333426 6.746655 7.322653 8.772071 34 H 3.866934 4.577226 6.213447 6.550996 7.915314 35 H 5.999174 7.045130 9.116277 8.855918 9.879658 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197180 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930708 6.169787 5.894544 4.613053 3.395227 41 H 4.456346 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109613 43 H 2.833096 3.577474 5.319549 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850002 12.820167 11.500732 33 H 9.647430 10.996083 11.533885 10.819139 9.446562 34 H 8.922515 10.197892 10.571145 9.742754 8.401251 35 H 11.125430 12.142476 12.048393 10.912637 9.775045 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306961 9.453789 9.565322 8.549946 7.267186 43 H 7.827265 9.079461 9.443453 8.635694 7.310709 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960926 3.559165 0.000000 35 H 13.250286 5.575899 7.023543 4.254336 0.000000 36 H 8.606509 6.628862 5.417395 4.505788 5.822961 37 H 6.583061 10.696672 7.377573 6.956360 10.033145 38 H 4.568980 12.464736 9.390121 8.838457 11.407117 39 H 2.663520 14.570516 11.726228 11.011565 13.108709 40 H 2.667009 13.134228 11.431802 10.255673 11.027658 41 H 4.587230 10.723882 8.990715 7.845984 8.913008 42 H 10.886413 4.573895 3.830071 4.516611 6.137460 43 H 10.818440 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592720 2.210440 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521203 6.307562 4.943575 4.288181 0.000000 41 H 4.095037 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083292 8.472489 10.382584 8.888061 43 H 3.386477 6.145429 7.774619 9.896399 9.167186 41 42 43 41 H 0.000000 42 H 6.529679 0.000000 43 H 6.794825 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429162535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076669529 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000060 -0.000034 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2469 2411. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000600 -0.000000115 -0.000000224 2 9 -0.000000889 0.000001116 0.000000384 3 9 0.000000450 -0.000000165 0.000000002 4 8 -0.000000895 -0.000000120 -0.000000193 5 1 -0.000000793 0.000000228 -0.000000063 6 7 -0.000001343 -0.000000512 -0.000000451 7 7 -0.000000450 -0.000000544 -0.000000379 8 7 -0.000000699 -0.000000593 -0.000000359 9 7 0.000000319 -0.000000057 0.000000044 10 7 0.000001865 0.000000181 0.000000474 11 6 -0.000000786 -0.000000503 -0.000000430 12 6 -0.000001038 -0.000000577 -0.000000541 13 6 -0.000000347 -0.000000605 -0.000000384 14 6 -0.000000271 -0.000000214 -0.000000099 15 6 -0.000000333 0.000000320 0.000000006 16 6 -0.000000666 0.000000484 0.000000116 17 6 -0.000000585 0.000000677 0.000000225 18 6 -0.000000112 0.000000844 0.000000372 19 6 0.000000296 0.000000460 0.000000345 20 6 0.000000131 0.000000214 0.000000103 21 6 -0.000000003 -0.000000117 -0.000000038 22 6 -0.000000030 -0.000000021 -0.000000056 23 6 -0.000000277 -0.000000008 0.000000003 24 6 0.000000170 -0.000000013 -0.000000015 25 6 0.000000562 0.000000015 0.000000129 26 6 0.000000448 0.000000021 0.000000122 27 6 0.000000804 0.000000047 0.000000192 28 6 0.000001226 0.000000123 0.000000307 29 6 0.000001344 0.000000093 0.000000293 30 6 0.000000996 0.000000095 0.000000262 31 6 0.000001652 0.000000123 0.000000343 32 1 -0.000000824 -0.000000475 -0.000000383 33 1 -0.000001337 -0.000000541 -0.000000539 34 1 -0.000000974 0.000000522 0.000000045 35 1 -0.000000071 0.000001071 0.000000497 36 1 0.000000384 -0.000000150 -0.000000010 37 1 -0.000000469 -0.000000012 -0.000000089 38 1 0.000000108 -0.000000013 0.000000014 39 1 0.000000711 0.000000064 0.000000155 40 1 0.000001712 0.000000123 0.000000404 41 1 0.000001087 0.000000060 0.000000254 42 1 0.000000005 -0.000000716 -0.000000342 43 1 -0.000000477 -0.000000809 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 Search for a local minimum. Step number 115 out of a maximum of 236 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 16 17 18 19 20 21 115 DE= 1.36D-12 DEPred=-8.19D-12 R=-1.67D-01 Trust test=-1.67D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00123 0.00338 0.00547 0.00661 0.01089 Eigenvalues --- 0.01185 0.01419 0.01523 0.01609 0.01827 Eigenvalues --- 0.01844 0.01879 0.01982 0.02088 0.02122 Eigenvalues --- 0.02122 0.02153 0.02183 0.02189 0.02196 Eigenvalues --- 0.02229 0.02233 0.02255 0.02260 0.02308 Eigenvalues --- 0.02331 0.02367 0.02432 0.02505 0.02524 Eigenvalues --- 0.02596 0.03535 0.04501 0.05400 0.05459 Eigenvalues --- 0.05617 0.06154 0.06372 0.07207 0.07453 Eigenvalues --- 0.08107 0.08149 0.09292 0.12794 0.13245 Eigenvalues --- 0.15213 0.15675 0.15830 0.15871 0.15987 Eigenvalues --- 0.16001 0.16003 0.16008 0.16027 0.16103 Eigenvalues --- 0.16228 0.16518 0.19683 0.21450 0.22029 Eigenvalues --- 0.22806 0.23072 0.23325 0.23362 0.23644 Eigenvalues --- 0.23916 0.24337 0.24783 0.24885 0.24942 Eigenvalues --- 0.25102 0.25606 0.25860 0.26231 0.26599 Eigenvalues --- 0.27668 0.31372 0.33061 0.34203 0.34621 Eigenvalues --- 0.34930 0.35409 0.35512 0.35793 0.35844 Eigenvalues --- 0.35881 0.35959 0.35996 0.36065 0.36195 Eigenvalues --- 0.36457 0.36544 0.36955 0.38382 0.39863 Eigenvalues --- 0.40426 0.41051 0.41778 0.42516 0.43006 Eigenvalues --- 0.43673 0.44624 0.45227 0.46129 0.46333 Eigenvalues --- 0.46848 0.47251 0.47452 0.47858 0.49394 Eigenvalues --- 0.49998 0.51719 0.52308 0.52798 0.53602 Eigenvalues --- 0.53689 0.54407 0.54738 0.55954 0.56998 Eigenvalues --- 0.60930 0.67718 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.48447031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23172268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 -0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00589 D79 -3.05953 0.00000 0.00000 0.00007 0.00007 -3.05946 D80 0.08184 0.00000 0.00000 0.00007 0.00007 0.08190 D81 0.09459 0.00000 0.00000 0.00007 0.00007 0.09466 D82 -3.04723 0.00000 0.00000 0.00007 0.00007 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.340818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329647 7.763647 2 9 0 -0.202193 7.355371 1.467763 3 9 0 3.056420 10.102786 4.835389 4 8 0 2.796147 5.892594 5.092503 5 1 0 1.848803 5.714517 5.058412 6 7 0 4.823080 6.250502 1.485238 7 7 0 4.793589 8.246660 2.542670 8 7 0 4.713245 7.233138 3.432943 9 7 0 1.924706 7.702227 8.771194 10 7 0 -0.168753 9.200841 15.905145 11 6 0 4.861754 7.604472 1.395135 12 6 0 4.718890 6.055208 2.782127 13 6 0 4.478853 7.502937 4.825543 14 6 0 2.993705 7.285385 5.184841 15 6 0 2.087087 8.056262 4.170711 16 6 0 1.292217 7.347462 3.270805 17 6 0 0.558526 8.047964 2.330405 18 6 0 0.530574 9.442690 2.312188 19 6 0 1.358807 10.109773 3.179677 20 6 0 2.142552 9.441792 4.068037 21 6 0 2.642658 7.810297 6.510543 22 6 0 2.259800 7.094263 7.630108 23 6 0 1.764491 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071196 6.442375 12.153585 27 6 0 0.701910 6.923081 13.395573 28 6 0 0.522761 8.296408 13.582290 29 6 0 0.718224 9.178822 12.516155 30 6 0 1.087098 8.688143 11.278263 31 6 0 0.141124 8.796491 14.864437 32 1 0 4.948575 8.130785 0.459512 33 1 0 4.647501 5.110849 3.293015 34 1 0 1.282534 6.268996 3.235236 35 1 0 -0.184746 9.941796 1.667753 36 1 0 2.662069 8.883322 6.635869 37 1 0 1.583598 4.618167 9.986170 38 1 0 1.213249 5.378388 12.028472 39 1 0 0.553342 6.244531 14.222634 40 1 0 0.579273 10.239667 12.664845 41 1 0 1.240747 9.359623 10.446702 42 1 0 4.764461 8.531449 5.012103 43 1 0 5.076201 6.831554 5.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046834 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926307 4.226057 0.000000 5 H 2.758954 4.448791 4.556860 0.964538 0.000000 6 N 6.854913 5.145329 5.402285 4.153182 4.679869 7 N 6.506837 5.187259 3.423378 4.004129 4.627360 8 N 5.342676 5.295131 3.598166 2.868182 3.626760 9 N 2.595683 7.614731 4.747001 4.191295 4.212067 10 N 9.328705 14.554893 11.565239 11.689669 11.570507 11 C 7.256601 5.070590 4.619107 4.568128 5.105820 12 C 5.615688 5.256904 4.833485 3.010186 3.678986 13 C 4.290972 5.762695 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947924 15 C 4.512658 3.610814 2.360013 2.456406 2.515663 16 C 5.013668 2.341855 3.626588 2.774352 2.484317 17 C 6.301079 1.342583 4.091053 4.157133 3.814683 18 C 7.037328 2.367890 3.630725 5.046400 4.814431 19 C 6.679938 3.599181 2.371354 4.848654 4.804998 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869293 2.389975 2.670428 22 C 1.769911 6.641090 4.182854 2.858516 2.947242 23 C 1.690541 8.364383 6.603397 4.428986 4.329054 24 C 2.555285 8.505843 6.071004 4.887391 4.827542 25 C 3.984971 9.724774 7.069510 6.342644 6.259061 26 C 4.674701 10.800087 8.419959 7.289485 7.174673 27 C 6.049220 11.969835 9.430323 8.624889 8.502015 28 C 6.750805 12.172628 9.283895 9.111701 9.004502 29 C 6.299867 11.235618 8.081772 8.380195 8.300455 30 C 4.993849 9.984211 6.884045 6.999969 6.936079 31 C 8.173381 13.478338 10.525549 10.534347 10.419831 32 H 8.281713 5.305493 5.159199 5.577370 6.049531 33 H 5.087057 5.647031 5.461674 2.697553 3.363592 34 H 4.720890 2.551193 4.517201 2.425314 1.987983 35 H 8.016447 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103111 2.210053 3.368146 3.631955 37 H 2.421530 9.123848 7.666863 5.200232 5.055208 38 H 4.384648 10.836997 8.801003 7.132856 7.007043 39 H 6.735512 12.825426 10.453320 9.408152 9.270497 40 H 7.131293 11.588982 8.213122 9.008437 8.941282 41 H 4.941493 9.312381 5.944391 6.565592 6.533774 42 H 4.923963 6.213949 2.327601 3.293065 4.054418 43 H 3.969367 6.626719 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974537 6.879056 6.040938 0.000000 10 N 15.542092 14.286044 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440039 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704418 12.134278 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849306 4.616943 12.003992 16 C 4.105918 3.687593 3.426776 5.547989 12.852860 17 C 4.704423 4.245031 4.375068 6.593160 13.643007 18 C 5.412904 4.433611 4.861374 6.833123 13.613083 19 C 5.455848 3.959127 4.426220 6.114048 12.849014 20 C 4.903102 3.283760 3.448182 5.019286 12.063056 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501368 7.970775 6.863668 2.299955 7.750607 24 C 8.871693 7.989648 7.031737 1.340901 6.842422 25 C 10.289099 9.285015 8.389391 2.432669 5.374358 26 C 11.310485 10.463333 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000659 11.837046 11.031770 5.046300 2.586861 29 C 12.128728 10.814247 10.111905 4.202459 3.503208 30 C 10.761180 9.499661 8.764419 2.821172 4.821624 31 C 14.401589 13.182325 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949468 4.088802 3.569095 5.754422 13.085434 35 H 6.223929 5.331302 5.868819 7.741081 14.256669 36 H 6.175007 4.658647 4.145983 2.549177 9.697105 37 H 9.242544 8.881199 7.718650 3.332259 7.688036 38 H 11.178159 10.536900 9.464312 4.064020 5.616910 39 H 13.433985 12.586094 11.606015 5.807212 3.477361 40 H 12.605830 11.144100 10.552581 4.838316 3.483999 41 H 10.139407 8.736995 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783575 11.976772 43 H 4.005090 3.236683 2.078637 4.667737 11.943417 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585913 2.540772 1.563544 0.000000 16 C 4.040518 3.694701 3.549089 2.561728 1.394291 17 C 4.425967 4.635057 4.678860 3.828764 2.392340 18 C 4.793658 5.407206 5.066409 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417431 22 C 6.775350 5.534409 3.599555 2.560170 3.594816 23 C 8.822358 7.251931 5.671773 4.726471 5.816652 24 C 8.984421 7.652578 5.718218 4.781010 5.730814 25 C 10.335721 9.076470 7.034694 6.144088 6.998105 26 C 11.465734 10.063787 8.150897 7.278056 8.207493 27 C 12.719242 11.381326 9.383334 8.532274 9.396856 28 C 12.955014 11.801441 9.641622 8.811633 9.543721 29 C 11.971822 10.977869 8.723327 7.906395 8.531141 30 C 10.634782 9.607632 7.385547 6.537023 7.205314 31 C 14.322268 13.208059 11.012201 10.203688 10.894517 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240316 3.472687 3.777320 2.786057 2.171806 35 H 5.568174 6.355552 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663013 37 H 9.667999 7.987076 6.583044 5.670557 6.774479 38 H 11.460144 9.911735 8.189021 7.324066 8.347396 39 H 13.599875 12.176734 10.261508 9.419153 10.328403 40 H 12.340594 11.502793 9.173389 8.396888 8.898937 41 H 9.905711 9.042253 6.747595 5.921360 6.465532 42 H 3.735132 3.332663 1.083611 2.172117 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540312 4.676927 4.975117 4.246237 2.979550 22 C 4.472566 5.647188 6.065113 5.450819 4.267668 23 C 6.403470 7.596340 8.192034 7.743264 6.631950 24 C 6.511748 7.600309 7.965229 7.351663 6.274732 25 C 7.810271 8.809578 9.052892 8.381141 7.380234 26 C 8.931507 9.966726 10.302779 9.698637 8.690247 27 C 10.150837 11.123124 11.367463 10.721523 9.768433 28 C 10.383607 11.254685 11.328248 10.592527 9.718881 29 C 9.442449 10.249579 10.209103 9.404618 8.571381 30 C 8.121507 8.986289 9.014963 8.226905 7.325936 31 C 11.740401 12.563300 12.574904 11.821214 10.999291 32 H 4.678239 4.772801 4.967116 4.919565 4.755414 33 H 4.032476 5.125718 6.056069 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864128 4.852874 3.892036 2.678722 37 H 7.254659 8.451333 9.125507 8.748521 7.655331 38 H 8.976648 10.080070 10.554182 10.035356 8.985732 39 H 11.031997 12.028197 12.332374 11.727565 10.764010 40 H 9.855005 10.564310 10.383402 9.518034 8.774141 41 H 7.452847 8.249858 8.165877 7.306594 6.442621 42 H 4.060840 5.011502 5.103499 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833635 9.944387 11.271181 33 H 4.653913 5.333425 6.746651 7.322650 8.772068 34 H 3.866935 4.577228 6.213452 6.551001 7.915319 35 H 5.999176 7.045134 9.116285 8.855926 9.879668 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897792 6.110156 5.919046 7.109611 43 H 2.833095 3.577472 5.319544 5.504424 6.824486 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668738 13.850003 12.820176 11.500741 33 H 9.647415 10.996070 11.533882 10.819147 9.446570 34 H 8.922538 10.197912 10.571149 9.742741 8.401236 35 H 11.125466 12.142510 12.048404 10.912621 9.775026 36 H 6.239734 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565321 8.549967 7.267208 43 H 7.827234 9.079435 9.443450 8.635714 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953347 4.152037 0.000000 34 H 11.955308 4.960923 3.559164 0.000000 35 H 13.250297 5.575894 7.023542 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822963 37 H 6.583055 10.696672 7.377572 6.956364 10.033151 38 H 4.568981 12.464718 9.390094 8.838494 11.407172 39 H 2.663520 14.570504 11.726207 11.011596 13.108759 40 H 2.667009 13.134243 11.431817 10.255649 11.027623 41 H 4.587230 10.723898 8.990733 7.845952 8.912962 42 H 10.886413 4.573895 3.830071 4.516610 6.137459 43 H 10.818437 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943076 2.476325 42 H 2.679643 7.083291 8.472446 10.382553 8.888097 43 H 3.386476 6.145427 7.774565 9.896359 9.167223 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794872 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367602 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428594218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076101194 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000061 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2284 1555. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2439 2414. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000539 -0.000000117 -0.000000162 2 9 -0.000000889 0.000001103 0.000000372 3 9 0.000000491 -0.000000173 0.000000039 4 8 -0.000000885 -0.000000146 -0.000000185 5 1 -0.000000808 0.000000219 -0.000000062 6 7 -0.000001210 -0.000000519 -0.000000462 7 7 -0.000000464 -0.000000563 -0.000000388 8 7 -0.000000650 -0.000000599 -0.000000389 9 7 0.000000343 -0.000000058 -0.000000056 10 7 0.000001882 0.000000183 0.000000484 11 6 -0.000000863 -0.000000473 -0.000000425 12 6 -0.000001151 -0.000000566 -0.000000539 13 6 -0.000000390 -0.000000621 -0.000000361 14 6 -0.000000224 -0.000000091 -0.000000163 15 6 -0.000000306 0.000000195 0.000000082 16 6 -0.000000630 0.000000522 0.000000129 17 6 -0.000000584 0.000000712 0.000000219 18 6 -0.000000106 0.000000851 0.000000390 19 6 0.000000243 0.000000502 0.000000278 20 6 0.000000110 0.000000174 0.000000092 21 6 -0.000000042 -0.000000103 -0.000000087 22 6 -0.000000104 0.000000007 -0.000000004 23 6 -0.000000305 -0.000000012 -0.000000062 24 6 0.000000225 -0.000000051 0.000000074 25 6 0.000000540 0.000000016 0.000000124 26 6 0.000000446 -0.000000001 0.000000110 27 6 0.000000764 0.000000086 0.000000203 28 6 0.000001234 0.000000124 0.000000340 29 6 0.000001371 0.000000097 0.000000344 30 6 0.000001006 0.000000104 0.000000256 31 6 0.000001637 0.000000099 0.000000274 32 1 -0.000000819 -0.000000479 -0.000000384 33 1 -0.000001336 -0.000000538 -0.000000532 34 1 -0.000000984 0.000000511 0.000000054 35 1 -0.000000072 0.000001055 0.000000516 36 1 0.000000380 -0.000000153 -0.000000005 37 1 -0.000000467 -0.000000012 -0.000000099 38 1 0.000000079 -0.000000015 0.000000011 39 1 0.000000700 0.000000055 0.000000143 40 1 0.000001727 0.000000126 0.000000399 41 1 0.000001109 0.000000068 0.000000257 42 1 0.000000005 -0.000000710 -0.000000341 43 1 -0.000000463 -0.000000809 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000019 Search for a local minimum. Step number 116 out of a maximum of 236 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 17 18 19 20 21 116 DE= -3.18D-12 DEPred=-1.34D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00403 0.00547 0.00670 0.01113 Eigenvalues --- 0.01190 0.01417 0.01528 0.01613 0.01826 Eigenvalues --- 0.01844 0.01880 0.01984 0.02089 0.02122 Eigenvalues --- 0.02123 0.02153 0.02183 0.02189 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02326 0.02367 0.02433 0.02506 0.02524 Eigenvalues --- 0.02593 0.03541 0.04483 0.05407 0.05460 Eigenvalues --- 0.05621 0.06203 0.06378 0.07186 0.07467 Eigenvalues --- 0.08114 0.08151 0.09297 0.12795 0.13246 Eigenvalues --- 0.15298 0.15708 0.15831 0.15875 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16030 0.16105 Eigenvalues --- 0.16237 0.16545 0.19710 0.21704 0.22029 Eigenvalues --- 0.22815 0.23071 0.23332 0.23370 0.23651 Eigenvalues --- 0.23916 0.24380 0.24783 0.24892 0.24943 Eigenvalues --- 0.25103 0.25615 0.25860 0.26227 0.26605 Eigenvalues --- 0.27685 0.31351 0.33079 0.34210 0.34645 Eigenvalues --- 0.34932 0.35410 0.35516 0.35801 0.35851 Eigenvalues --- 0.35882 0.35961 0.35996 0.36071 0.36201 Eigenvalues --- 0.36456 0.36543 0.36991 0.38462 0.39888 Eigenvalues --- 0.40620 0.41101 0.41786 0.42550 0.43010 Eigenvalues --- 0.43719 0.44671 0.45218 0.46133 0.46340 Eigenvalues --- 0.46859 0.47252 0.47459 0.47870 0.49408 Eigenvalues --- 0.50033 0.51706 0.52316 0.52811 0.53589 Eigenvalues --- 0.53770 0.54446 0.54742 0.55976 0.56999 Eigenvalues --- 0.60963 0.67709 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.97940201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.40663795D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00004 -0.00004 -3.05950 D80 0.08190 -0.00000 0.00000 -0.00003 -0.00003 0.08187 D81 0.09466 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04716 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.241456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329646 7.763649 2 9 0 -0.202202 7.355355 1.467776 3 9 0 3.056415 10.102785 4.835385 4 8 0 2.796160 5.892593 5.092505 5 1 0 1.848817 5.714512 5.058417 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713247 7.233146 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168761 9.200845 15.905141 11 6 0 4.861751 7.604481 1.395131 12 6 0 4.718896 6.055216 2.782123 13 6 0 4.478857 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170714 16 6 0 1.292215 7.347453 3.270812 17 6 0 0.558518 8.047952 2.330414 18 6 0 0.530559 9.442678 2.312197 19 6 0 1.358794 10.109765 3.179681 20 6 0 2.142545 9.441788 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071157 6.442373 12.153575 27 6 0 0.701869 6.923080 13.395562 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718259 9.178827 12.516161 30 6 0 1.087134 8.688146 11.278270 31 6 0 0.141118 8.796494 14.864433 32 1 0 4.948570 8.130794 0.459507 33 1 0 4.647511 5.110857 3.293012 34 1 0 1.282536 6.268987 3.235244 35 1 0 -0.184766 9.941780 1.667766 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583615 4.618166 9.986173 38 1 0 1.213178 5.378381 12.028455 39 1 0 0.553270 6.244527 14.222615 40 1 0 0.579337 10.239674 12.664858 41 1 0 1.240813 9.359629 10.446716 42 1 0 4.764460 8.531458 5.012098 43 1 0 5.076210 6.831564 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328706 14.554878 11.565238 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800059 8.419962 7.289485 7.174664 27 C 6.049220 11.969808 9.430325 8.624889 8.502007 28 C 6.750805 12.172614 9.283895 9.111701 9.004499 29 C 6.299868 11.235619 8.081769 8.380195 8.300458 30 C 4.993850 9.984214 6.884042 6.999970 6.936083 31 C 8.173381 13.478323 10.525548 10.534347 10.419828 32 H 8.281715 5.305503 5.159196 5.577372 6.049534 33 H 5.087059 5.647033 5.461671 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836958 8.801009 7.132857 7.007029 39 H 6.735512 12.825389 10.453324 9.408152 9.270485 40 H 7.131294 11.588992 8.213117 9.008437 8.941288 41 H 4.941494 9.312399 5.944386 6.565593 6.533783 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164164 2.849306 4.616938 12.003987 16 C 4.105924 3.687597 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455849 3.959128 4.426220 6.114043 12.849004 20 C 4.903103 3.283760 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871696 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310493 10.463342 9.483651 3.708946 4.818798 27 C 12.621120 11.673876 10.744355 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401591 13.182326 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949476 4.088808 3.569098 5.754416 13.085424 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718652 3.332259 7.688039 38 H 11.178172 10.536915 9.464329 4.064023 5.616909 39 H 13.433995 12.586106 11.606028 5.807213 3.477360 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465741 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381335 9.383345 8.532276 9.396847 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723322 7.906393 8.531140 30 C 10.634779 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240324 3.472691 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663011 37 H 9.668002 7.987079 6.583047 5.670556 6.774476 38 H 11.460157 9.911751 8.189042 7.324070 8.347385 39 H 13.599884 12.176746 10.261524 9.419155 10.328392 40 H 12.340586 11.502786 9.173377 8.396884 8.898938 41 H 9.905702 9.042245 6.747579 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975114 4.246235 2.979548 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381134 7.380230 26 C 8.931490 9.966703 10.302757 9.698622 8.690240 27 C 10.150821 11.123102 11.367440 10.721508 9.768426 28 C 10.383598 11.254673 11.328235 10.592518 9.718875 29 C 9.442449 10.249578 10.209101 9.404616 8.571379 30 C 8.121509 8.986291 9.014963 8.226904 7.325935 31 C 11.740392 12.563287 12.574890 11.821204 10.999285 32 H 4.678246 4.772809 4.967123 4.919568 4.755415 33 H 4.032477 5.125718 6.056069 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976625 10.080039 10.554153 10.035337 8.985724 39 H 11.031975 12.028168 12.332346 11.727546 10.764001 40 H 9.855010 10.564318 10.383408 9.518036 8.774141 41 H 7.452858 8.249872 8.165890 7.306601 6.442624 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915310 35 H 5.999172 7.045127 9.116275 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820172 11.500737 33 H 9.647426 10.996080 11.533886 10.819145 9.446568 34 H 8.922520 10.197895 10.571140 9.742741 8.401237 35 H 11.125439 12.142482 12.048388 10.912619 9.775026 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306952 9.453782 9.565325 8.549959 7.267200 43 H 7.827255 9.079453 9.443456 8.635708 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955299 4.960932 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377575 6.956357 10.033142 38 H 4.568980 12.464729 9.390111 8.838470 11.407135 39 H 2.663520 14.570512 11.726221 11.011574 13.108723 40 H 2.667009 13.134236 11.431811 10.255655 11.027630 41 H 4.587230 10.723891 8.990725 7.845963 8.912976 42 H 10.886416 4.573894 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472471 10.382572 8.888082 43 H 3.386477 6.145432 7.774598 9.896385 9.167208 41 42 43 41 H 0.000000 42 H 6.529704 0.000000 43 H 6.794852 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429405732 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076912739 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000033 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 -0.000000036 -0.000000180 2 9 -0.000000931 0.000001075 0.000000342 3 9 0.000000478 -0.000000126 0.000000022 4 8 -0.000000787 0.000000000 -0.000000196 5 1 -0.000000901 0.000000204 -0.000000076 6 7 -0.000001306 -0.000000498 -0.000000511 7 7 -0.000000429 -0.000000562 -0.000000335 8 7 -0.000000649 -0.000000539 -0.000000426 9 7 0.000000306 -0.000000007 0.000000094 10 7 0.000001891 0.000000175 0.000000453 11 6 -0.000000842 -0.000000542 -0.000000408 12 6 -0.000001061 -0.000000553 -0.000000468 13 6 -0.000000337 -0.000000571 -0.000000378 14 6 -0.000000416 -0.000000270 -0.000000113 15 6 -0.000000316 0.000000263 -0.000000034 16 6 -0.000000630 0.000000479 0.000000157 17 6 -0.000000513 0.000000878 0.000000309 18 6 -0.000000122 0.000000786 0.000000362 19 6 0.000000179 0.000000424 0.000000251 20 6 0.000000152 0.000000150 0.000000124 21 6 0.000000041 -0.000000120 -0.000000034 22 6 -0.000000015 -0.000000139 -0.000000101 23 6 -0.000000289 -0.000000065 -0.000000020 24 6 0.000000191 -0.000000003 -0.000000023 25 6 0.000000560 0.000000021 0.000000128 26 6 0.000000434 0.000000017 0.000000135 27 6 0.000000799 0.000000058 0.000000170 28 6 0.000001239 0.000000119 0.000000317 29 6 0.000001350 0.000000086 0.000000333 30 6 0.000001014 0.000000088 0.000000230 31 6 0.000001607 0.000000136 0.000000373 32 1 -0.000000822 -0.000000476 -0.000000393 33 1 -0.000001328 -0.000000564 -0.000000549 34 1 -0.000000977 0.000000513 0.000000036 35 1 -0.000000039 0.000001062 0.000000516 36 1 0.000000372 -0.000000146 0.000000007 37 1 -0.000000465 -0.000000009 -0.000000090 38 1 0.000000099 -0.000000021 0.000000002 39 1 0.000000703 0.000000052 0.000000165 40 1 0.000001716 0.000000144 0.000000405 41 1 0.000001097 0.000000068 0.000000243 42 1 0.000000007 -0.000000716 -0.000000340 43 1 -0.000000472 -0.000000838 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 117 out of a maximum of 236 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 18 19 20 117 DE= -2.50D-11 DEPred=-3.24D-12 R= 7.72D+00 Trust test= 7.72D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00096 0.00397 0.00548 0.00675 0.01119 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01824 Eigenvalues --- 0.01844 0.01880 0.01984 0.02089 0.02122 Eigenvalues --- 0.02123 0.02162 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02335 0.02367 0.02432 0.02506 0.02525 Eigenvalues --- 0.02597 0.03536 0.04489 0.05401 0.05461 Eigenvalues --- 0.05624 0.06207 0.06378 0.07205 0.07495 Eigenvalues --- 0.08109 0.08151 0.09299 0.12800 0.13246 Eigenvalues --- 0.15327 0.15720 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16244 0.16582 0.19763 0.21728 0.22029 Eigenvalues --- 0.22799 0.23069 0.23324 0.23358 0.23648 Eigenvalues --- 0.23916 0.24378 0.24784 0.24890 0.24943 Eigenvalues --- 0.25104 0.25603 0.25860 0.26226 0.26592 Eigenvalues --- 0.27676 0.31338 0.33065 0.34227 0.34659 Eigenvalues --- 0.34935 0.35412 0.35517 0.35801 0.35850 Eigenvalues --- 0.35882 0.35961 0.35996 0.36075 0.36210 Eigenvalues --- 0.36457 0.36549 0.37028 0.38462 0.39879 Eigenvalues --- 0.40588 0.41093 0.41782 0.42549 0.43010 Eigenvalues --- 0.43711 0.44665 0.45212 0.46127 0.46332 Eigenvalues --- 0.46862 0.47253 0.47457 0.47860 0.49419 Eigenvalues --- 0.50017 0.51739 0.52320 0.52818 0.53625 Eigenvalues --- 0.53749 0.54466 0.54743 0.55985 0.57001 Eigenvalues --- 0.60978 0.67715 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.78216382D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.60856819D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08190 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00003 0.00003 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.694846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202199 7.355370 1.467771 3 9 0 3.056424 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092504 5 1 0 1.848808 5.714516 5.058413 6 7 0 4.823079 6.250503 1.485235 7 7 0 4.793588 8.246661 2.542668 8 7 0 4.713246 7.233139 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200843 15.905143 11 6 0 4.861752 7.604473 1.395132 12 6 0 4.718891 6.055208 2.782124 13 6 0 4.478856 7.502937 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087088 8.056262 4.170713 16 6 0 1.292216 7.347461 3.270810 17 6 0 0.558523 8.047963 2.330411 18 6 0 0.530570 9.442690 2.312195 19 6 0 1.358807 10.109772 3.179681 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642662 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071192 6.442376 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718225 9.178823 12.516154 30 6 0 1.087099 8.688143 11.278262 31 6 0 0.141120 8.796492 14.864435 32 1 0 4.948572 8.130787 0.459509 33 1 0 4.647504 5.110849 3.293012 34 1 0 1.282533 6.268995 3.235240 35 1 0 -0.184751 9.941795 1.667762 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583597 4.618167 9.986170 38 1 0 1.213242 5.378388 12.028470 39 1 0 0.553334 6.244531 14.222632 40 1 0 0.579276 10.239668 12.664844 41 1 0 1.240751 9.359624 10.446701 42 1 0 4.764464 8.531449 5.012100 43 1 0 5.076206 6.831554 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423376 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212066 10 N 9.328705 14.554882 11.565239 11.689669 11.570505 11 C 7.256603 5.070594 4.619105 4.568128 5.105820 12 C 5.615691 5.256907 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505835 6.071005 4.887392 4.827540 25 C 3.984971 9.724765 7.069510 6.342644 6.259060 26 C 4.674701 10.800077 8.419960 7.289485 7.174672 27 C 6.049220 11.969824 9.430323 8.624889 8.502013 28 C 6.750805 12.172618 9.283895 9.111701 9.004501 29 C 6.299867 11.235610 8.081772 8.380195 8.300455 30 C 4.993849 9.984203 6.884045 6.999969 6.936079 31 C 8.173381 13.478327 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577371 6.049531 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123841 7.666864 5.200233 5.055206 38 H 4.384648 10.836987 8.801004 7.132856 7.007041 39 H 6.735512 12.825415 10.453321 9.408152 9.270495 40 H 7.131293 11.588974 8.213122 9.008437 8.941281 41 H 4.941494 9.312375 5.944391 6.565592 6.533774 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616940 12.003989 16 C 4.105921 3.687595 3.426778 5.547985 12.852854 17 C 4.704426 4.245033 4.375070 6.593154 13.642999 18 C 5.412906 4.433612 4.861375 6.833118 13.613074 19 C 5.455849 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283760 3.448182 5.019284 12.063053 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569097 5.754418 13.085427 35 H 6.223931 5.331304 5.868821 7.741074 14.256657 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178162 10.536903 9.464316 4.064020 5.616910 39 H 13.433988 12.586097 11.606018 5.807212 3.477360 40 H 12.605830 11.144099 10.552582 4.838316 3.483999 41 H 10.139407 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390435 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465736 10.063790 8.150900 7.278056 8.207490 27 C 12.719244 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801443 9.641625 8.811633 9.543717 29 C 11.971822 10.977871 8.723329 7.906395 8.531138 30 C 10.634783 9.607634 7.385549 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668001 7.987079 6.583048 5.670557 6.774477 38 H 11.460146 9.911740 8.189025 7.324066 8.347392 39 H 13.599877 12.176737 10.261512 9.419154 10.328399 40 H 12.340594 11.502794 9.173390 8.396887 8.898933 41 H 9.905710 9.042254 6.747596 5.921359 6.465529 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631948 24 C 6.511743 7.600303 7.965223 7.351659 6.274730 25 C 7.810265 8.809571 9.052885 8.381136 7.380231 26 C 8.931501 9.966718 10.302771 9.698631 8.690244 27 C 10.150831 11.123115 11.367454 10.721517 9.768430 28 C 10.383600 11.254677 11.328240 10.592521 9.718877 29 C 9.442444 10.249571 10.209095 9.404613 8.571378 30 C 8.121502 8.986282 9.014956 8.226900 7.325933 31 C 11.740395 12.563291 12.574895 11.821208 10.999287 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254655 8.451327 9.125501 8.748517 7.655329 38 H 8.976642 10.080062 10.554174 10.035351 8.985729 39 H 11.031990 12.028188 12.332365 11.727559 10.764007 40 H 9.855000 10.564303 10.383395 9.518028 8.774138 41 H 7.452843 8.249852 8.165871 7.306589 6.442618 42 H 4.060841 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772071 34 H 3.866934 4.577224 6.213447 6.550996 7.915313 35 H 5.999174 7.045130 9.116278 8.855918 9.879659 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577475 5.319549 5.504429 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819149 9.446572 34 H 8.922532 10.197906 10.571143 9.742736 8.401231 35 H 11.125456 12.142499 12.048394 10.912612 9.775017 36 H 6.239735 7.306050 7.292041 6.200292 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453772 9.565324 8.549969 7.267210 43 H 7.827240 9.079441 9.443455 8.635717 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960927 3.559167 0.000000 35 H 13.250286 5.575897 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822961 37 H 6.583055 10.696674 7.377576 6.956359 10.033144 38 H 4.568981 12.464720 9.390099 8.838488 11.407162 39 H 2.663520 14.570505 11.726212 11.011589 13.108748 40 H 2.667009 13.134242 11.431819 10.255644 11.027614 41 H 4.587230 10.723898 8.990735 7.845948 8.912954 42 H 10.886416 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307554 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472450 10.382557 8.888098 43 H 3.386476 6.145432 7.774572 9.896366 9.167225 41 42 43 41 H 0.000000 42 H 6.529725 0.000000 43 H 6.794874 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429155027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076662022 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000030 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1976. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1976. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1916 1792. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000083 -0.000000125 2 9 -0.000000899 0.000001083 0.000000345 3 9 0.000000498 -0.000000151 0.000000036 4 8 -0.000000804 -0.000000114 -0.000000206 5 1 -0.000000889 0.000000211 -0.000000065 6 7 -0.000001208 -0.000000498 -0.000000499 7 7 -0.000000498 -0.000000567 -0.000000375 8 7 -0.000000629 -0.000000603 -0.000000424 9 7 0.000000334 -0.000000044 0.000000002 10 7 0.000001894 0.000000173 0.000000453 11 6 -0.000000845 -0.000000489 -0.000000402 12 6 -0.000001171 -0.000000534 -0.000000480 13 6 -0.000000364 -0.000000616 -0.000000342 14 6 -0.000000331 -0.000000080 -0.000000175 15 6 -0.000000230 0.000000110 0.000000102 16 6 -0.000000637 0.000000510 0.000000091 17 6 -0.000000577 0.000000769 0.000000268 18 6 -0.000000117 0.000000805 0.000000369 19 6 0.000000221 0.000000524 0.000000275 20 6 0.000000133 0.000000196 0.000000104 21 6 -0.000000002 -0.000000136 -0.000000101 22 6 -0.000000070 -0.000000060 0.000000013 23 6 -0.000000275 -0.000000019 -0.000000117 24 6 0.000000204 -0.000000029 0.000000067 25 6 0.000000549 0.000000031 0.000000120 26 6 0.000000447 0.000000010 0.000000073 27 6 0.000000773 0.000000067 0.000000188 28 6 0.000001256 0.000000088 0.000000287 29 6 0.000001374 0.000000117 0.000000327 30 6 0.000001026 0.000000057 0.000000223 31 6 0.000001588 0.000000152 0.000000407 32 1 -0.000000817 -0.000000479 -0.000000397 33 1 -0.000001343 -0.000000564 -0.000000526 34 1 -0.000000986 0.000000503 0.000000064 35 1 -0.000000077 0.000001067 0.000000506 36 1 0.000000358 -0.000000131 0.000000009 37 1 -0.000000464 -0.000000009 -0.000000099 38 1 0.000000079 -0.000000021 0.000000007 39 1 0.000000693 0.000000047 0.000000164 40 1 0.000001724 0.000000146 0.000000409 41 1 0.000001108 0.000000074 0.000000255 42 1 0.000000007 -0.000000690 -0.000000340 43 1 -0.000000457 -0.000000826 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 118 out of a maximum of 236 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 19 20 118 DE= 1.32D-11 DEPred=-2.69D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00092 0.00409 0.00548 0.00678 0.01121 Eigenvalues --- 0.01189 0.01421 0.01526 0.01613 0.01819 Eigenvalues --- 0.01844 0.01880 0.01983 0.02089 0.02122 Eigenvalues --- 0.02123 0.02156 0.02183 0.02190 0.02196 Eigenvalues --- 0.02230 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02325 0.02366 0.02433 0.02506 0.02524 Eigenvalues --- 0.02595 0.03538 0.04482 0.05412 0.05461 Eigenvalues --- 0.05624 0.06213 0.06377 0.07197 0.07503 Eigenvalues --- 0.08107 0.08151 0.09300 0.12798 0.13248 Eigenvalues --- 0.15329 0.15722 0.15831 0.15871 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16107 Eigenvalues --- 0.16243 0.16572 0.19737 0.21728 0.22029 Eigenvalues --- 0.22798 0.23070 0.23315 0.23361 0.23646 Eigenvalues --- 0.23915 0.24373 0.24782 0.24890 0.24944 Eigenvalues --- 0.25102 0.25594 0.25860 0.26224 0.26581 Eigenvalues --- 0.27675 0.31322 0.33056 0.34223 0.34656 Eigenvalues --- 0.34934 0.35412 0.35517 0.35800 0.35849 Eigenvalues --- 0.35882 0.35960 0.35997 0.36073 0.36206 Eigenvalues --- 0.36456 0.36548 0.37017 0.38463 0.39850 Eigenvalues --- 0.40579 0.41089 0.41777 0.42545 0.43009 Eigenvalues --- 0.43704 0.44668 0.45212 0.46125 0.46331 Eigenvalues --- 0.46855 0.47254 0.47459 0.47861 0.49418 Eigenvalues --- 0.50003 0.51736 0.52319 0.52815 0.53623 Eigenvalues --- 0.53746 0.54468 0.54742 0.55976 0.57001 Eigenvalues --- 0.60977 0.67721 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.29960131D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.22972779D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08186 D81 0.09466 -0.00000 0.00000 -0.00005 -0.00005 0.09461 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.635327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329647 7.763650 2 9 0 -0.202200 7.355348 1.467773 3 9 0 3.056408 10.102786 4.835385 4 8 0 2.796161 5.892594 5.092506 5 1 0 1.848819 5.714511 5.058416 6 7 0 4.823086 6.250513 1.485235 7 7 0 4.793582 8.246672 2.542666 8 7 0 4.713247 7.233150 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168759 9.200845 15.905141 11 6 0 4.861751 7.604483 1.395131 12 6 0 4.718898 6.055219 2.782124 13 6 0 4.478856 7.502948 4.825540 14 6 0 2.993710 7.285386 5.184842 15 6 0 2.087084 8.056257 4.170713 16 6 0 1.292216 7.347450 3.270810 17 6 0 0.558518 8.047947 2.330411 18 6 0 0.530556 9.442673 2.312194 19 6 0 1.358789 10.109762 3.179679 20 6 0 2.142541 9.441787 4.068037 21 6 0 2.642661 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751698 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071145 6.442371 12.153572 27 6 0 0.701857 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718273 9.178828 12.516165 30 6 0 1.087148 8.688147 11.278274 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130797 0.459508 33 1 0 4.647516 5.110860 3.293013 34 1 0 1.282539 6.268984 3.235242 35 1 0 -0.184770 9.941774 1.667762 36 1 0 2.662065 8.883323 6.635868 37 1 0 1.583620 4.618165 9.986173 38 1 0 1.213154 5.378379 12.028449 39 1 0 0.553247 6.244525 14.222610 40 1 0 0.579361 10.239677 12.664864 41 1 0 1.240837 9.359631 10.446722 42 1 0 4.764458 8.531461 5.012098 43 1 0 5.076210 6.831569 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153183 4.679871 7 N 6.506839 5.187262 3.423375 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868181 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212065 10 N 9.328707 14.554882 11.565237 11.689669 11.570505 11 C 7.256603 5.070596 4.619104 4.568129 5.105822 12 C 5.615690 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364376 6.603397 4.428986 4.329051 24 C 2.555285 8.505835 6.071005 4.887392 4.827539 25 C 3.984971 9.724764 7.069510 6.342644 6.259058 26 C 4.674702 10.800057 8.419963 7.289485 7.174663 27 C 6.049221 11.969806 9.430325 8.624889 8.502006 28 C 6.750806 12.172618 9.283894 9.111701 9.004500 29 C 6.299868 11.235628 8.081767 8.380196 8.300461 30 C 4.993850 9.984223 6.884040 6.999970 6.936086 31 C 8.173382 13.478327 10.525547 10.534347 10.419829 32 H 8.281715 5.305500 5.159197 5.577372 6.049533 33 H 5.087059 5.647032 5.461672 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123841 7.666863 5.200232 5.055204 38 H 4.384649 10.836952 8.801010 7.132857 7.007026 39 H 6.735512 12.825385 10.453324 9.408152 9.270483 40 H 7.131294 11.589005 8.213114 9.008437 8.941291 41 H 4.941494 9.312413 5.944383 6.565593 6.533788 42 H 4.923964 6.213950 2.327600 3.293065 4.054418 43 H 3.969369 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040939 0.000000 10 N 15.542093 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164163 2.849306 4.616940 12.003988 16 C 4.105922 3.687595 3.426777 5.547985 12.852853 17 C 4.704427 4.245034 4.375069 6.593154 13.642998 18 C 5.412907 4.433613 4.861374 6.833117 13.613072 19 C 5.455849 3.959128 4.426220 6.114044 12.849005 20 C 4.903103 3.283760 3.448181 5.019284 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904351 22 C 6.711318 5.799149 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750609 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111897 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821624 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949474 4.088806 3.569097 5.754418 13.085427 35 H 6.223933 5.331305 5.868821 7.741073 14.256654 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688040 38 H 11.178175 10.536918 9.464334 4.064024 5.616909 39 H 13.433997 12.586108 11.606031 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736978 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585913 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822361 7.251934 5.671775 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034696 6.144088 6.998101 26 C 11.465742 10.063798 8.150912 7.278058 8.207484 27 C 12.719249 11.381336 9.383346 8.532276 9.396847 28 C 12.955014 11.801443 9.641624 8.811633 9.543717 29 C 11.971815 10.977864 8.723317 7.906393 8.531142 30 C 10.634776 9.607626 7.385537 6.537020 7.205316 31 C 14.322268 13.208060 11.012203 10.203687 10.894513 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240321 3.472690 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670556 6.774476 38 H 11.460159 9.911755 8.189047 7.324071 8.347383 39 H 13.599886 12.176748 10.261527 9.419156 10.328391 40 H 12.340583 11.502782 9.173371 8.396883 8.898941 41 H 9.905698 9.042240 6.747572 5.921355 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472563 5.647184 6.065109 5.450816 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511743 7.600302 7.965222 7.351658 6.274729 25 C 7.810265 8.809570 9.052883 8.381135 7.380230 26 C 8.931489 9.966702 10.302755 9.698621 8.690239 27 C 10.150820 11.123101 11.367439 10.721507 9.768425 28 C 10.383600 11.254676 11.328238 10.592519 9.718876 29 C 9.442454 10.249585 10.209107 9.404620 8.571380 30 C 8.121514 8.986298 9.014970 8.226908 7.325937 31 C 11.740395 12.563290 12.574893 11.821205 10.999286 32 H 4.678244 4.772807 4.967122 4.919568 4.755414 33 H 4.032476 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892033 2.678721 37 H 7.254655 8.451327 9.125501 8.748517 7.655329 38 H 8.976621 10.080034 10.554148 10.035334 8.985722 39 H 11.031973 12.028164 12.332342 11.727544 10.764000 40 H 9.855018 10.564328 10.383418 9.518042 8.774144 41 H 7.452867 8.249883 8.165901 7.306608 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746654 7.322653 8.772071 34 H 3.866933 4.577225 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116276 8.855916 9.879656 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897793 6.110159 5.919050 7.109614 43 H 2.833097 3.577475 5.319549 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668744 13.850003 12.820170 11.500735 33 H 9.647427 10.996081 11.533886 10.819142 9.446565 34 H 8.922519 10.197895 10.571143 9.742747 8.401243 35 H 11.125437 12.142481 12.048391 10.912627 9.775034 36 H 6.239738 7.306052 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565323 8.549954 7.267194 43 H 7.827258 9.079455 9.443454 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960929 3.559165 0.000000 35 H 13.250284 5.575901 7.023543 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822960 37 H 6.583059 10.696673 7.377574 6.956358 10.033144 38 H 4.568980 12.464732 9.390114 8.838466 11.407129 39 H 2.663520 14.570513 11.726223 11.011571 13.108719 40 H 2.667009 13.134233 11.431808 10.255663 11.027642 41 H 4.587230 10.723887 8.990721 7.845972 8.912989 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307559 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472477 10.382576 8.888074 43 H 3.386477 6.145430 7.774605 9.896389 9.167199 41 42 43 41 H 0.000000 42 H 6.529694 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429400585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076907582 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2105 1786. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000082 -0.000000221 2 9 -0.000000913 0.000001096 0.000000369 3 9 0.000000460 -0.000000149 0.000000013 4 8 -0.000000877 -0.000000074 -0.000000191 5 1 -0.000000817 0.000000220 -0.000000073 6 7 -0.000001335 -0.000000510 -0.000000465 7 7 -0.000000415 -0.000000553 -0.000000351 8 7 -0.000000685 -0.000000554 -0.000000388 9 7 0.000000310 -0.000000040 0.000000067 10 7 0.000001876 0.000000182 0.000000472 11 6 -0.000000823 -0.000000527 -0.000000432 12 6 -0.000001026 -0.000000579 -0.000000524 13 6 -0.000000335 -0.000000582 -0.000000395 14 6 -0.000000333 -0.000000242 -0.000000095 15 6 -0.000000347 0.000000326 -0.000000029 16 6 -0.000000643 0.000000481 0.000000160 17 6 -0.000000544 0.000000758 0.000000257 18 6 -0.000000123 0.000000835 0.000000364 19 6 0.000000251 0.000000434 0.000000311 20 6 0.000000132 0.000000168 0.000000108 21 6 0.000000006 -0.000000101 -0.000000013 22 6 -0.000000031 -0.000000067 -0.000000101 23 6 -0.000000292 -0.000000037 0.000000024 24 6 0.000000192 -0.000000004 -0.000000034 25 6 0.000000557 0.000000010 0.000000131 26 6 0.000000435 0.000000016 0.000000147 27 6 0.000000799 0.000000046 0.000000178 28 6 0.000001227 0.000000137 0.000000329 29 6 0.000001351 0.000000081 0.000000310 30 6 0.000001001 0.000000113 0.000000259 31 6 0.000001639 0.000000114 0.000000323 32 1 -0.000000825 -0.000000475 -0.000000383 33 1 -0.000001327 -0.000000541 -0.000000552 34 1 -0.000000972 0.000000519 0.000000036 35 1 -0.000000052 0.000001064 0.000000508 36 1 0.000000385 -0.000000162 -0.000000009 37 1 -0.000000467 -0.000000009 -0.000000089 38 1 0.000000101 -0.000000012 0.000000009 39 1 0.000000707 0.000000061 0.000000154 40 1 0.000001717 0.000000127 0.000000403 41 1 0.000001094 0.000000060 0.000000252 42 1 0.000000005 -0.000000730 -0.000000342 43 1 -0.000000480 -0.000000818 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 Search for a local minimum. Step number 119 out of a maximum of 236 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 20 119 DE= 1.82D-11 DEPred=-4.64D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.43345543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.804832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202200 7.355372 1.467773 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092503 5 1 0 1.848808 5.714516 5.058413 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604473 1.395132 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270811 17 6 0 0.558523 8.047964 2.330412 18 6 0 0.530571 9.442691 2.312197 19 6 0 1.358808 10.109773 3.179682 20 6 0 2.142555 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071195 6.442376 12.153584 27 6 0 0.701908 6.923082 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718220 9.178823 12.516153 30 6 0 1.087095 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948570 8.130787 0.459508 33 1 0 4.647503 5.110849 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184751 9.941797 1.667765 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213250 5.378388 12.028472 39 1 0 0.553341 6.244532 14.222633 40 1 0 0.579268 10.239667 12.664841 41 1 0 1.240744 9.359623 10.446699 42 1 0 4.764466 8.531447 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800077 8.419960 7.289486 7.174672 27 C 6.049220 11.969823 9.430324 8.624889 8.502014 28 C 6.750805 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884045 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836988 8.801003 7.132856 7.007042 39 H 6.735512 12.825415 10.453321 9.408152 9.270496 40 H 7.131293 11.588968 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533772 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256654 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178162 10.536901 9.464315 4.064020 5.616910 39 H 13.433988 12.586096 11.606018 5.807212 3.477360 40 H 12.605831 11.144101 10.552583 4.838317 3.483999 41 H 10.139408 8.736996 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150900 7.278056 8.207490 27 C 12.719243 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460145 9.911739 8.189024 7.324066 8.347392 39 H 13.599876 12.176737 10.261511 9.419153 10.328399 40 H 12.340594 11.502796 9.173393 8.396888 8.898932 41 H 9.905711 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698631 8.690244 27 C 10.150830 11.123114 11.367453 10.721517 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442441 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976643 10.080062 10.554175 10.035351 8.985729 39 H 11.031990 12.028188 12.332365 11.727559 10.764007 40 H 9.854997 10.564299 10.383390 9.518025 8.774137 41 H 7.452839 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952761 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213446 6.550995 7.915312 35 H 5.999173 7.045128 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533887 10.819151 9.446574 34 H 8.922532 10.197906 10.571142 9.742734 8.401228 35 H 11.125456 12.142499 12.048391 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549970 7.267212 43 H 7.827240 9.079441 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822961 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464719 9.390098 8.838489 11.407163 39 H 2.663520 14.570505 11.726212 11.011590 13.108748 40 H 2.667009 13.134243 11.431821 10.255641 11.027609 41 H 4.587230 10.723898 8.990737 7.845945 8.912948 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288180 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472448 10.382556 8.888101 43 H 3.386476 6.145434 7.774571 9.896365 9.167229 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794878 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429565791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077072780 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2083 378. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2875 2688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000093 -0.000000103 2 9 -0.000000896 0.000001084 0.000000344 3 9 0.000000518 -0.000000139 0.000000056 4 8 -0.000000799 -0.000000132 -0.000000203 5 1 -0.000000890 0.000000210 -0.000000060 6 7 -0.000001204 -0.000000503 -0.000000501 7 7 -0.000000509 -0.000000567 -0.000000389 8 7 -0.000000634 -0.000000618 -0.000000422 9 7 0.000000335 -0.000000047 -0.000000017 10 7 0.000001896 0.000000174 0.000000457 11 6 -0.000000836 -0.000000470 -0.000000400 12 6 -0.000001174 -0.000000536 -0.000000481 13 6 -0.000000378 -0.000000627 -0.000000327 14 6 -0.000000334 -0.000000023 -0.000000206 15 6 -0.000000222 0.000000056 0.000000112 16 6 -0.000000621 0.000000535 0.000000093 17 6 -0.000000577 0.000000810 0.000000270 18 6 -0.000000116 0.000000794 0.000000382 19 6 0.000000194 0.000000524 0.000000236 20 6 0.000000116 0.000000175 0.000000096 21 6 -0.000000003 -0.000000156 -0.000000110 22 6 -0.000000068 -0.000000037 0.000000028 23 6 -0.000000269 -0.000000017 -0.000000134 24 6 0.000000201 -0.000000043 0.000000089 25 6 0.000000547 0.000000025 0.000000119 26 6 0.000000451 0.000000008 0.000000052 27 6 0.000000768 0.000000062 0.000000192 28 6 0.000001256 0.000000083 0.000000292 29 6 0.000001376 0.000000134 0.000000330 30 6 0.000001032 0.000000046 0.000000214 31 6 0.000001584 0.000000155 0.000000408 32 1 -0.000000816 -0.000000480 -0.000000398 33 1 -0.000001346 -0.000000563 -0.000000520 34 1 -0.000000989 0.000000502 0.000000068 35 1 -0.000000066 0.000001058 0.000000516 36 1 0.000000354 -0.000000124 0.000000011 37 1 -0.000000461 -0.000000003 -0.000000105 38 1 0.000000074 -0.000000018 0.000000010 39 1 0.000000690 0.000000045 0.000000165 40 1 0.000001726 0.000000150 0.000000410 41 1 0.000001111 0.000000079 0.000000254 42 1 0.000000008 -0.000000684 -0.000000340 43 1 -0.000000450 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 120 out of a maximum of 236 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 120 DE= -1.68D-11 DEPred=-5.80D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.67435839D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.468274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202202 7.355343 1.467776 3 9 0 3.056406 10.102786 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058418 6 7 0 4.823088 6.250515 1.485234 7 7 0 4.793581 8.246674 2.542665 8 7 0 4.713247 7.233152 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604486 1.395130 12 6 0 4.718900 6.055221 2.782123 13 6 0 4.478857 7.502950 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056255 4.170713 16 6 0 1.292215 7.347448 3.270812 17 6 0 0.558516 8.047943 2.330414 18 6 0 0.530552 9.442669 2.312197 19 6 0 1.358785 10.109759 3.179680 20 6 0 2.142538 9.441785 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071133 6.442370 12.153569 27 6 0 0.701845 6.923078 13.395556 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718284 9.178829 12.516167 30 6 0 1.087159 8.688148 11.278276 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130799 0.459506 33 1 0 4.647519 5.110862 3.293013 34 1 0 1.282540 6.268982 3.235244 35 1 0 -0.184776 9.941769 1.667765 36 1 0 2.662065 8.883324 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213132 5.378377 12.028444 39 1 0 0.553226 6.244523 14.222604 40 1 0 0.579381 10.239679 12.664868 41 1 0 1.240857 9.359632 10.446726 42 1 0 4.764457 8.531464 5.012097 43 1 0 5.076212 6.831572 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259057 26 C 4.674702 10.800050 8.419963 7.289485 7.174660 27 C 6.049221 11.969799 9.430326 8.624889 8.502004 28 C 6.750806 12.172615 9.283893 9.111701 9.004499 29 C 6.299868 11.235629 8.081766 8.380196 8.300462 30 C 4.993850 9.984224 6.884039 6.999970 6.936087 31 C 8.173382 13.478324 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055203 38 H 4.384649 10.836940 8.801012 7.132857 7.007022 39 H 6.735513 12.825375 10.453325 9.408152 9.270480 40 H 7.131295 11.589009 8.213112 9.008437 8.941293 41 H 4.941495 9.312419 5.944381 6.565593 6.533790 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433615 4.861375 6.833115 13.613068 19 C 5.455850 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744358 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814236 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764408 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868821 7.741070 14.256650 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178178 10.536923 9.464339 4.064025 5.616909 39 H 13.434000 12.586111 11.606035 5.807214 3.477360 40 H 12.605819 11.144081 10.552563 4.838313 3.483999 41 H 10.139395 8.736974 8.110033 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607625 7.385534 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460163 9.911759 8.189054 7.324073 8.347380 39 H 13.599888 12.176752 10.261532 9.419157 10.328388 40 H 12.340580 11.502780 9.173367 8.396882 8.898942 41 H 9.905696 9.042238 6.747567 5.921354 6.465542 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351657 6.274728 25 C 7.810263 8.809567 9.052880 8.381133 7.380229 26 C 8.931484 9.966695 10.302749 9.698617 8.690237 27 C 10.150816 11.123095 11.367433 10.721503 9.768423 28 C 10.383598 11.254673 11.328235 10.592517 9.718874 29 C 9.442455 10.249586 10.209108 9.404620 8.571380 30 C 8.121515 8.986299 9.014971 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976615 10.080025 10.554139 10.035329 8.985720 39 H 11.031967 12.028156 12.332334 11.727538 10.763997 40 H 9.855020 10.564331 10.383420 9.518043 8.774144 41 H 7.452870 8.249888 8.165905 7.306611 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116274 8.855913 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647430 10.996083 11.533886 10.819142 9.446564 34 H 8.922514 10.197891 10.571141 9.742748 8.401244 35 H 11.125429 12.142473 12.048387 10.912627 9.775035 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286713 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453788 9.565324 8.549951 7.267192 43 H 7.827263 9.079460 9.443456 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250279 5.575904 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033141 38 H 4.568980 12.464735 9.390119 8.838459 11.407118 39 H 2.663520 14.570515 11.726227 11.011565 13.108709 40 H 2.667009 13.134231 11.431806 10.255665 11.027645 41 H 4.587230 10.723885 8.990718 7.845976 8.912994 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472485 10.382582 8.888069 43 H 3.386477 6.145431 7.774615 9.896397 9.167194 41 42 43 41 H 0.000000 42 H 6.529688 0.000000 43 H 6.794834 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429376395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076883407 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000590 -0.000000059 -0.000000178 2 9 -0.000000923 0.000001085 0.000000357 3 9 0.000000471 -0.000000129 0.000000019 4 8 -0.000000823 -0.000000017 -0.000000201 5 1 -0.000000873 0.000000212 -0.000000080 6 7 -0.000001312 -0.000000492 -0.000000481 7 7 -0.000000407 -0.000000543 -0.000000338 8 7 -0.000000664 -0.000000540 -0.000000395 9 7 0.000000298 -0.000000031 0.000000138 10 7 0.000001885 0.000000174 0.000000450 11 6 -0.000000849 -0.000000565 -0.000000424 12 6 -0.000001045 -0.000000569 -0.000000512 13 6 -0.000000330 -0.000000567 -0.000000395 14 6 -0.000000382 -0.000000305 -0.000000098 15 6 -0.000000317 0.000000302 -0.000000025 16 6 -0.000000650 0.000000459 0.000000152 17 6 -0.000000537 0.000000803 0.000000277 18 6 -0.000000134 0.000000795 0.000000345 19 6 0.000000219 0.000000473 0.000000293 20 6 0.000000158 0.000000158 0.000000126 21 6 0.000000030 -0.000000103 -0.000000018 22 6 -0.000000027 -0.000000131 -0.000000105 23 6 -0.000000296 -0.000000030 0.000000006 24 6 0.000000196 -0.000000011 -0.000000062 25 6 0.000000562 0.000000008 0.000000129 26 6 0.000000438 0.000000031 0.000000115 27 6 0.000000810 -0.000000003 0.000000154 28 6 0.000001238 0.000000119 0.000000298 29 6 0.000001359 0.000000108 0.000000277 30 6 0.000001014 0.000000074 0.000000234 31 6 0.000001601 0.000000158 0.000000433 32 1 -0.000000824 -0.000000473 -0.000000386 33 1 -0.000001327 -0.000000555 -0.000000551 34 1 -0.000000971 0.000000513 0.000000035 35 1 -0.000000049 0.000001072 0.000000505 36 1 0.000000379 -0.000000143 -0.000000001 37 1 -0.000000463 0.000000012 -0.000000103 38 1 0.000000098 -0.000000006 0.000000011 39 1 0.000000700 0.000000058 0.000000173 40 1 0.000001714 0.000000146 0.000000414 41 1 0.000001094 0.000000064 0.000000254 42 1 0.000000006 -0.000000719 -0.000000340 43 1 -0.000000478 -0.000000832 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 121 out of a maximum of 236 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 121 DE= 4.55D-13 DEPred=-8.47D-12 R=-5.37D-02 Trust test=-5.37D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.93678924D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05947 D80 0.08185 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00005 0.00005 0.09464 D82 -3.04722 0.00000 0.00000 0.00004 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.318454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.329646 7.763647 2 9 0 -0.202201 7.355363 1.467775 3 9 0 3.056420 10.102785 4.835387 4 8 0 2.796157 5.892593 5.092504 5 1 0 1.848813 5.714514 5.058414 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793586 8.246665 2.542666 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604477 1.395131 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478858 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292216 7.347457 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530565 9.442684 2.312197 19 6 0 1.358801 10.109768 3.179682 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642664 7.810297 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764494 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071176 6.442374 12.153579 27 6 0 0.701889 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718240 9.178825 12.516157 30 6 0 1.087114 8.688145 11.278265 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130791 0.459507 33 1 0 4.647510 5.110853 3.293012 34 1 0 1.282535 6.268991 3.235242 35 1 0 -0.184759 9.941788 1.667766 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583601 4.618166 9.986170 38 1 0 1.213214 5.378385 12.028463 39 1 0 0.553306 6.244530 14.222624 40 1 0 0.579302 10.239671 12.664849 41 1 0 1.240778 9.359626 10.446707 42 1 0 4.764464 8.531453 5.012099 43 1 0 5.076209 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153182 4.679868 7 N 6.506840 5.187263 3.423375 4.004129 4.627360 8 N 5.342679 5.295134 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747001 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689670 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290976 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428986 4.329052 24 C 2.555285 8.505832 6.071005 4.887392 4.827540 25 C 3.984971 9.724761 7.069510 6.342644 6.259059 26 C 4.674701 10.800067 8.419960 7.289486 7.174669 27 C 6.049220 11.969815 9.430324 8.624889 8.502011 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235612 8.081770 8.380196 8.300457 30 C 4.993849 9.984206 6.884043 6.999970 6.936081 31 C 8.173381 13.478323 10.525548 10.534347 10.419830 32 H 8.281715 5.305498 5.159197 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123836 7.666864 5.200233 5.055205 38 H 4.384648 10.836973 8.801006 7.132857 7.007036 39 H 6.735512 12.825402 10.453322 9.408152 9.270492 40 H 7.131294 11.588980 8.213119 9.008437 8.941285 41 H 4.941494 9.312383 5.944388 6.565593 6.533778 42 H 4.923967 6.213950 2.327600 3.293065 4.054418 43 H 3.969373 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642995 18 C 5.412907 4.433613 4.861375 6.833115 13.613070 19 C 5.455849 3.959128 4.426221 6.114043 12.849004 20 C 4.903103 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863672 2.299955 7.750607 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621118 11.673873 10.744352 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814244 10.111905 4.202459 3.503208 30 C 10.761180 9.499659 8.764418 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949473 4.088805 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741071 14.256652 36 H 6.175006 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688038 38 H 11.178167 10.536908 9.464322 4.064021 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477361 40 H 12.605827 11.144095 10.552577 4.838315 3.483999 41 H 10.139404 8.736990 8.110051 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635061 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573288 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719246 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971820 10.977869 8.723326 7.906394 8.531138 30 C 10.634781 9.607632 7.385546 6.537022 7.205311 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460151 9.911745 8.189033 7.324068 8.347388 39 H 13.599880 12.176742 10.261518 9.419154 10.328395 40 H 12.340590 11.502791 9.173385 8.396886 8.898935 41 H 9.905706 9.042251 6.747589 5.921358 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274728 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931495 9.966710 10.302763 9.698626 8.690241 27 C 10.150825 11.123108 11.367446 10.721512 9.768427 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442445 10.249573 10.209096 9.404613 8.571377 30 C 8.121504 8.986284 9.014957 8.226900 7.325932 31 C 11.740392 12.563288 12.574891 11.821204 10.999285 32 H 4.678242 4.772805 4.967119 4.919566 4.755413 33 H 4.032479 5.125721 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976633 10.080050 10.554163 10.035343 8.985726 39 H 11.031983 12.028178 12.332355 11.727552 10.764003 40 H 9.855003 10.564308 10.383399 9.518030 8.774138 41 H 7.452848 8.249859 8.165877 7.306593 6.442620 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787501 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746657 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706728 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647423 10.996077 11.533887 10.819148 9.446571 34 H 8.922526 10.197901 10.571141 9.742738 8.401233 35 H 11.125446 12.142490 12.048389 10.912612 9.775018 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267206 43 H 7.827248 9.079447 9.443456 8.635715 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575899 7.023545 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583056 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464724 9.390105 8.838480 11.407148 39 H 2.663520 14.570508 11.726217 11.011582 13.108735 40 H 2.667009 13.134239 11.431817 10.255648 11.027619 41 H 4.587230 10.723894 8.990732 7.845954 8.912961 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472460 10.382564 8.888091 43 H 3.386475 6.145435 7.774584 9.896375 9.167219 41 42 43 41 H 0.000000 42 H 6.529716 0.000000 43 H 6.794865 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429421631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076928633 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2817 1354. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000092 -0.000000116 2 9 -0.000000896 0.000001087 0.000000346 3 9 0.000000473 -0.000000173 0.000000016 4 8 -0.000000807 -0.000000142 -0.000000205 5 1 -0.000000880 0.000000221 -0.000000061 6 7 -0.000001211 -0.000000505 -0.000000485 7 7 -0.000000501 -0.000000552 -0.000000380 8 7 -0.000000635 -0.000000627 -0.000000416 9 7 0.000000327 -0.000000065 0.000000016 10 7 0.000001894 0.000000175 0.000000460 11 6 -0.000000839 -0.000000482 -0.000000409 12 6 -0.000001172 -0.000000538 -0.000000491 13 6 -0.000000353 -0.000000619 -0.000000346 14 6 -0.000000344 -0.000000080 -0.000000179 15 6 -0.000000226 0.000000132 0.000000100 16 6 -0.000000639 0.000000518 0.000000078 17 6 -0.000000588 0.000000757 0.000000263 18 6 -0.000000123 0.000000792 0.000000367 19 6 0.000000243 0.000000535 0.000000293 20 6 0.000000157 0.000000211 0.000000121 21 6 -0.000000007 -0.000000141 -0.000000081 22 6 -0.000000061 -0.000000042 0.000000000 23 6 -0.000000274 0.000000004 -0.000000125 24 6 0.000000203 -0.000000029 0.000000080 25 6 0.000000550 0.000000026 0.000000109 26 6 0.000000452 0.000000023 0.000000059 27 6 0.000000773 0.000000062 0.000000191 28 6 0.000001261 0.000000080 0.000000271 29 6 0.000001373 0.000000125 0.000000319 30 6 0.000001022 0.000000040 0.000000231 31 6 0.000001587 0.000000154 0.000000407 32 1 -0.000000816 -0.000000476 -0.000000399 33 1 -0.000001344 -0.000000560 -0.000000523 34 1 -0.000000985 0.000000498 0.000000067 35 1 -0.000000079 0.000001072 0.000000501 36 1 0.000000357 -0.000000126 0.000000006 37 1 -0.000000464 -0.000000007 -0.000000103 38 1 0.000000079 -0.000000020 0.000000012 39 1 0.000000694 0.000000051 0.000000165 40 1 0.000001723 0.000000144 0.000000412 41 1 0.000001106 0.000000076 0.000000257 42 1 0.000000005 -0.000000681 -0.000000339 43 1 -0.000000455 -0.000000825 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000014 Search for a local minimum. Step number 122 out of a maximum of 236 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 122 DE= 1.32D-11 DEPred=-4.32D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.14981747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00003 -0.00003 0.08185 D81 0.09464 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.810320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355347 1.467776 3 9 0 3.056409 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823086 6.250514 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604484 1.395130 12 6 0 4.718899 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292216 7.347449 3.270812 17 6 0 0.558516 8.047946 2.330414 18 6 0 0.530554 9.442672 2.312197 19 6 0 1.358788 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071141 6.442371 12.153570 27 6 0 0.701853 6.923078 13.395558 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718276 9.178829 12.516165 30 6 0 1.087150 8.688148 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130798 0.459506 33 1 0 4.647517 5.110860 3.293012 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184773 9.941772 1.667766 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583620 4.618166 9.986173 38 1 0 1.213147 5.378378 12.028447 39 1 0 0.553241 6.244524 14.222608 40 1 0 0.579366 10.239677 12.664864 41 1 0 1.240842 9.359631 10.446723 42 1 0 4.764458 8.531462 5.012097 43 1 0 5.076212 6.831570 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554878 11.565237 11.689669 11.570505 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800052 8.419963 7.289485 7.174662 27 C 6.049221 11.969801 9.430325 8.624889 8.502005 28 C 6.750806 12.172614 9.283894 9.111701 9.004500 29 C 6.299868 11.235625 8.081767 8.380196 8.300461 30 C 4.993850 9.984220 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087060 5.647034 5.461672 2.697553 3.363591 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123837 7.666863 5.200232 5.055204 38 H 4.384649 10.836946 8.801011 7.132857 7.007024 39 H 6.735512 12.825379 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941292 41 H 4.941494 9.312412 5.944382 6.565593 6.533788 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613068 19 C 5.455850 3.959128 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374380 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741070 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178176 10.536920 9.464336 4.064024 5.616909 39 H 13.433998 12.586109 11.606033 5.807214 3.477361 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736977 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465743 10.063799 8.150914 7.278058 8.207482 27 C 12.719250 11.381337 9.383348 8.532276 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472691 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911757 8.189050 7.324072 8.347381 39 H 13.599887 12.176750 10.261529 9.419156 10.328389 40 H 12.340582 11.502782 9.173371 8.396883 8.898940 41 H 9.905698 9.042240 6.747571 5.921355 6.465540 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931486 9.966697 10.302751 9.698618 8.690238 27 C 10.150817 11.123096 11.367435 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404618 8.571379 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678245 4.772808 4.967123 4.919568 4.755415 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254652 8.451324 9.125498 8.748515 7.655327 38 H 8.976618 10.080029 10.554143 10.035331 8.985721 39 H 11.031969 12.028160 12.332337 11.727540 10.763998 40 H 9.855017 10.564326 10.383416 9.518041 8.774143 41 H 7.452866 8.249882 8.165899 7.306608 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533887 10.819143 9.446566 34 H 8.922516 10.197892 10.571141 9.742745 8.401242 35 H 11.125432 12.142476 12.048387 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453786 9.565324 8.549954 7.267194 43 H 7.827261 9.079458 9.443456 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559167 0.000000 35 H 13.250279 5.575903 7.023544 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956356 10.033140 38 H 4.568980 12.464733 9.390116 8.838462 11.407124 39 H 2.663520 14.570514 11.726225 11.011568 13.108713 40 H 2.667009 13.134232 11.431808 10.255662 11.027640 41 H 4.587230 10.723887 8.990721 7.845971 8.912988 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472480 10.382579 8.888073 43 H 3.386477 6.145433 7.774609 9.896393 9.167199 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429489470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076996479 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2138 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2566 1757. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000059 -0.000000178 2 9 -0.000000920 0.000001086 0.000000350 3 9 0.000000441 -0.000000160 -0.000000008 4 8 -0.000000822 -0.000000049 -0.000000203 5 1 -0.000000866 0.000000217 -0.000000075 6 7 -0.000001293 -0.000000498 -0.000000487 7 7 -0.000000428 -0.000000554 -0.000000345 8 7 -0.000000658 -0.000000570 -0.000000403 9 7 0.000000315 -0.000000036 0.000000081 10 7 0.000001885 0.000000176 0.000000458 11 6 -0.000000844 -0.000000533 -0.000000426 12 6 -0.000001074 -0.000000555 -0.000000491 13 6 -0.000000324 -0.000000584 -0.000000383 14 6 -0.000000381 -0.000000244 -0.000000102 15 6 -0.000000315 0.000000290 -0.000000016 16 6 -0.000000639 0.000000481 0.000000143 17 6 -0.000000544 0.000000785 0.000000279 18 6 -0.000000124 0.000000803 0.000000356 19 6 0.000000237 0.000000465 0.000000304 20 6 0.000000174 0.000000183 0.000000140 21 6 0.000000017 -0.000000109 -0.000000022 22 6 -0.000000026 -0.000000098 -0.000000104 23 6 -0.000000290 -0.000000041 -0.000000027 24 6 0.000000188 0.000000002 -0.000000005 25 6 0.000000560 0.000000023 0.000000123 26 6 0.000000439 0.000000025 0.000000126 27 6 0.000000800 0.000000050 0.000000179 28 6 0.000001242 0.000000114 0.000000299 29 6 0.000001351 0.000000092 0.000000312 30 6 0.000001007 0.000000081 0.000000246 31 6 0.000001613 0.000000136 0.000000374 32 1 -0.000000822 -0.000000475 -0.000000391 33 1 -0.000001331 -0.000000555 -0.000000546 34 1 -0.000000975 0.000000512 0.000000042 35 1 -0.000000058 0.000001073 0.000000502 36 1 0.000000375 -0.000000155 -0.000000002 37 1 -0.000000467 -0.000000013 -0.000000089 38 1 0.000000100 -0.000000019 0.000000008 39 1 0.000000705 0.000000058 0.000000163 40 1 0.000001714 0.000000136 0.000000408 41 1 0.000001093 0.000000066 0.000000251 42 1 0.000000004 -0.000000718 -0.000000341 43 1 -0.000000475 -0.000000827 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 123 out of a maximum of 236 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 123 DE= -7.28D-12 DEPred=-2.81D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.80123280D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.502493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202200 7.355370 1.467774 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848809 5.714515 5.058413 6 7 0 4.823078 6.250504 1.485234 7 7 0 4.793587 8.246661 2.542667 8 7 0 4.713247 7.233139 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395131 12 6 0 4.718891 6.055209 2.782123 13 6 0 4.478857 7.502937 4.825540 14 6 0 2.993711 7.285383 5.184842 15 6 0 2.087089 8.056261 4.170714 16 6 0 1.292216 7.347461 3.270811 17 6 0 0.558522 8.047963 2.330413 18 6 0 0.530570 9.442690 2.312197 19 6 0 1.358807 10.109772 3.179682 20 6 0 2.142554 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071192 6.442376 12.153583 27 6 0 0.701904 6.923082 13.395571 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718224 9.178823 12.516153 30 6 0 1.087099 8.688143 11.278262 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647505 5.110849 3.293011 34 1 0 1.282533 6.268995 3.235241 35 1 0 -0.184753 9.941795 1.667765 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986169 38 1 0 1.213243 5.378388 12.028470 39 1 0 0.553334 6.244532 14.222631 40 1 0 0.579275 10.239668 12.664843 41 1 0 1.240751 9.359624 10.446701 42 1 0 4.764465 8.531449 5.012100 43 1 0 5.076207 6.831554 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259060 26 C 4.674701 10.800075 8.419960 7.289485 7.174672 27 C 6.049220 11.969822 9.430324 8.624889 8.502013 28 C 6.750805 12.172616 9.283895 9.111701 9.004501 29 C 6.299867 11.235607 8.081772 8.380195 8.300455 30 C 4.993849 9.984200 6.884045 6.999969 6.936079 31 C 8.173381 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055206 38 H 4.384648 10.836985 8.801004 7.132856 7.007041 39 H 6.735512 12.825412 10.453321 9.408152 9.270495 40 H 7.131293 11.588971 8.213122 9.008437 8.941281 41 H 4.941493 9.312372 5.944391 6.565593 6.533774 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412906 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256654 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178163 10.536903 9.464316 4.064020 5.616910 39 H 13.433988 12.586097 11.606019 5.807212 3.477361 40 H 12.605830 11.144100 10.552582 4.838316 3.483999 41 H 10.139407 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150901 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977871 8.723330 7.906395 8.531137 30 C 10.634783 9.607634 7.385550 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460146 9.911740 8.189026 7.324066 8.347391 39 H 13.599877 12.176738 10.261512 9.419153 10.328398 40 H 12.340594 11.502795 9.173391 8.396887 8.898933 41 H 9.905710 9.042255 6.747597 5.921360 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381135 7.380230 26 C 8.931499 9.966716 10.302769 9.698630 8.690243 27 C 10.150829 11.123113 11.367452 10.721516 9.768429 28 C 10.383599 11.254674 11.328238 10.592519 9.718877 29 C 9.442442 10.249569 10.209093 9.404611 8.571377 30 C 8.121501 8.986280 9.014953 8.226898 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254653 8.451324 9.125499 8.748515 7.655328 38 H 8.976641 10.080060 10.554172 10.035349 8.985729 39 H 11.031989 12.028186 12.332363 11.727557 10.764006 40 H 9.854998 10.564301 10.383392 9.518026 8.774137 41 H 7.452841 8.249850 8.165868 7.306587 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820175 11.500740 33 H 9.647420 10.996075 11.533887 10.819150 9.446573 34 H 8.922530 10.197905 10.571142 9.742735 8.401229 35 H 11.125454 12.142497 12.048391 10.912609 9.775014 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565325 8.549969 7.267211 43 H 7.827242 9.079442 9.443456 8.635719 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464720 9.390100 8.838487 11.407159 39 H 2.663520 14.570505 11.726213 11.011588 13.108745 40 H 2.667009 13.134242 11.431820 10.255643 11.027611 41 H 4.587230 10.723897 8.990736 7.845947 8.912951 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472451 10.382558 8.888099 43 H 3.386475 6.145435 7.774573 9.896367 9.167227 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429486928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076993921 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000025 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2464 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000000096 -0.000000093 2 9 -0.000000892 0.000001086 0.000000347 3 9 0.000000509 -0.000000145 0.000000048 4 8 -0.000000798 -0.000000137 -0.000000203 5 1 -0.000000888 0.000000213 -0.000000060 6 7 -0.000001207 -0.000000501 -0.000000495 7 7 -0.000000507 -0.000000557 -0.000000391 8 7 -0.000000631 -0.000000625 -0.000000418 9 7 0.000000333 -0.000000059 -0.000000006 10 7 0.000001897 0.000000173 0.000000455 11 6 -0.000000836 -0.000000474 -0.000000403 12 6 -0.000001176 -0.000000541 -0.000000485 13 6 -0.000000375 -0.000000629 -0.000000329 14 6 -0.000000334 -0.000000030 -0.000000206 15 6 -0.000000215 0.000000053 0.000000123 16 6 -0.000000628 0.000000534 0.000000085 17 6 -0.000000584 0.000000795 0.000000265 18 6 -0.000000120 0.000000779 0.000000376 19 6 0.000000196 0.000000562 0.000000239 20 6 0.000000134 0.000000176 0.000000110 21 6 -0.000000007 -0.000000150 -0.000000105 22 6 -0.000000070 -0.000000037 0.000000028 23 6 -0.000000270 -0.000000005 -0.000000138 24 6 0.000000202 -0.000000043 0.000000082 25 6 0.000000549 0.000000021 0.000000116 26 6 0.000000454 0.000000013 0.000000045 27 6 0.000000771 0.000000052 0.000000189 28 6 0.000001259 0.000000079 0.000000282 29 6 0.000001376 0.000000139 0.000000321 30 6 0.000001031 0.000000038 0.000000215 31 6 0.000001580 0.000000161 0.000000424 32 1 -0.000000816 -0.000000479 -0.000000399 33 1 -0.000001345 -0.000000563 -0.000000520 34 1 -0.000000988 0.000000500 0.000000069 35 1 -0.000000069 0.000001063 0.000000513 36 1 0.000000354 -0.000000123 0.000000010 37 1 -0.000000459 0.000000003 -0.000000110 38 1 0.000000074 -0.000000014 0.000000012 39 1 0.000000691 0.000000047 0.000000167 40 1 0.000001724 0.000000150 0.000000412 41 1 0.000001109 0.000000078 0.000000256 42 1 0.000000008 -0.000000681 -0.000000340 43 1 -0.000000451 -0.000000826 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 Search for a local minimum. Step number 124 out of a maximum of 236 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 124 DE= 4.55D-12 DEPred=-5.50D-12 R=-8.26D-01 Trust test=-8.26D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.29936888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.335166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355346 1.467776 3 9 0 3.056407 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848822 5.714510 5.058417 6 7 0 4.823087 6.250514 1.485234 7 7 0 4.793582 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905141 11 6 0 4.861751 7.604484 1.395130 12 6 0 4.718899 6.055220 2.782123 13 6 0 4.478857 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292216 7.347449 3.270812 17 6 0 0.558516 8.047945 2.330414 18 6 0 0.530553 9.442671 2.312197 19 6 0 1.358787 10.109760 3.179680 20 6 0 2.142539 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071138 6.442371 12.153570 27 6 0 0.701850 6.923078 13.395557 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718279 9.178829 12.516166 30 6 0 1.087154 8.688148 11.278275 31 6 0 0.141119 8.796495 14.864433 32 1 0 4.948567 8.130798 0.459506 33 1 0 4.647518 5.110861 3.293013 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184774 9.941771 1.667765 36 1 0 2.662066 8.883323 6.635868 37 1 0 1.583622 4.618165 9.986174 38 1 0 1.213141 5.378378 12.028446 39 1 0 0.553235 6.244524 14.222606 40 1 0 0.579372 10.239678 12.664866 41 1 0 1.240848 9.359632 10.446724 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076212 6.831571 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423375 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554879 11.565237 11.689669 11.570505 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800051 8.419963 7.289485 7.174661 27 C 6.049221 11.969801 9.430325 8.624889 8.502004 28 C 6.750806 12.172615 9.283893 9.111701 9.004500 29 C 6.299868 11.235627 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884039 6.999970 6.936086 31 C 8.173382 13.478324 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836944 8.801011 7.132857 7.007023 39 H 6.735512 12.825378 10.453325 9.408152 9.270481 40 H 7.131294 11.589006 8.213113 9.008437 8.941293 41 H 4.941495 9.312415 5.944381 6.565593 6.533789 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433615 4.861375 6.833115 13.613069 19 C 5.455851 3.959129 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374380 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310496 10.463345 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761175 9.499652 8.764409 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223935 5.331307 5.868822 7.741070 14.256650 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433998 12.586110 11.606034 5.807214 3.477361 40 H 12.605820 11.144083 10.552564 4.838313 3.483999 41 H 10.139396 8.736976 8.110035 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816647 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150914 7.278059 8.207482 27 C 12.719250 11.381337 9.383349 8.532276 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977863 8.723317 7.906392 8.531142 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911757 8.189051 7.324072 8.347381 39 H 13.599887 12.176750 10.261530 9.419157 10.328389 40 H 12.340582 11.502781 9.173369 8.396883 8.898941 41 H 9.905697 9.042239 6.747569 5.921354 6.465541 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351657 6.274728 25 C 7.810263 8.809567 9.052880 8.381133 7.380229 26 C 8.931485 9.966697 10.302750 9.698618 8.690238 27 C 10.150817 11.123096 11.367434 10.721504 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442454 10.249584 10.209106 9.404619 8.571380 30 C 8.121514 8.986297 9.014969 8.226908 7.325936 31 C 11.740393 12.563288 12.574890 11.821203 10.999284 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976617 10.080027 10.554142 10.035330 8.985720 39 H 11.031969 12.028159 12.332336 11.727540 10.763998 40 H 9.855018 10.564328 10.383418 9.518042 8.774143 41 H 7.452868 8.249885 8.165902 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533886 10.819142 9.446565 34 H 8.922516 10.197892 10.571141 9.742747 8.401243 35 H 11.125431 12.142475 12.048387 10.912625 9.775033 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565324 8.549953 7.267193 43 H 7.827261 9.079458 9.443455 8.635701 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575904 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033141 38 H 4.568980 12.464734 9.390117 8.838461 11.407122 39 H 2.663520 14.570514 11.726225 11.011567 13.108712 40 H 2.667009 13.134232 11.431807 10.255664 11.027642 41 H 4.587230 10.723886 8.990720 7.845973 8.912991 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472482 10.382580 8.888071 43 H 3.386477 6.145432 7.774611 9.896394 9.167197 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429305141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076812154 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000047 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2328 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000053 -0.000000208 2 9 -0.000000925 0.000001086 0.000000352 3 9 0.000000422 -0.000000170 -0.000000023 4 8 -0.000000830 -0.000000039 -0.000000204 5 1 -0.000000862 0.000000219 -0.000000077 6 7 -0.000001307 -0.000000501 -0.000000484 7 7 -0.000000415 -0.000000550 -0.000000334 8 7 -0.000000659 -0.000000553 -0.000000404 9 7 0.000000308 -0.000000031 0.000000106 10 7 0.000001882 0.000000178 0.000000460 11 6 -0.000000848 -0.000000547 -0.000000425 12 6 -0.000001058 -0.000000559 -0.000000494 13 6 -0.000000313 -0.000000571 -0.000000398 14 6 -0.000000391 -0.000000295 -0.000000080 15 6 -0.000000329 0.000000351 -0.000000041 16 6 -0.000000649 0.000000465 0.000000146 17 6 -0.000000538 0.000000771 0.000000283 18 6 -0.000000125 0.000000813 0.000000349 19 6 0.000000258 0.000000433 0.000000335 20 6 0.000000186 0.000000198 0.000000143 21 6 0.000000022 -0.000000097 -0.000000006 22 6 -0.000000019 -0.000000116 -0.000000125 23 6 -0.000000296 -0.000000040 -0.000000001 24 6 0.000000190 0.000000014 -0.000000024 25 6 0.000000562 0.000000025 0.000000121 26 6 0.000000436 0.000000030 0.000000144 27 6 0.000000805 0.000000052 0.000000174 28 6 0.000001239 0.000000121 0.000000299 29 6 0.000001348 0.000000077 0.000000310 30 6 0.000001002 0.000000090 0.000000255 31 6 0.000001620 0.000000131 0.000000363 32 1 -0.000000823 -0.000000473 -0.000000389 33 1 -0.000001328 -0.000000554 -0.000000552 34 1 -0.000000972 0.000000511 0.000000037 35 1 -0.000000060 0.000001076 0.000000496 36 1 0.000000378 -0.000000157 -0.000000003 37 1 -0.000000469 -0.000000018 -0.000000084 38 1 0.000000104 -0.000000023 0.000000007 39 1 0.000000708 0.000000060 0.000000162 40 1 0.000001712 0.000000133 0.000000407 41 1 0.000001091 0.000000063 0.000000250 42 1 0.000000003 -0.000000720 -0.000000341 43 1 -0.000000480 -0.000000828 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000021 Search for a local minimum. Step number 125 out of a maximum of 236 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 125 DE= 1.86D-11 DEPred=-6.34D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.91305394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05951 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08192 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.762637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230118 5.329646 7.763646 2 9 0 -0.202200 7.355376 1.467773 3 9 0 3.056430 10.102784 4.835389 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714517 5.058412 6 7 0 4.823076 6.250501 1.485234 7 7 0 4.793589 8.246658 2.542668 8 7 0 4.713247 7.233136 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861751 7.604471 1.395132 12 6 0 4.718889 6.055206 2.782123 13 6 0 4.478857 7.502934 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347464 3.270810 17 6 0 0.558524 8.047968 2.330412 18 6 0 0.530574 9.442694 2.312196 19 6 0 1.358812 10.109775 3.179682 20 6 0 2.142558 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764487 5.490336 9.380833 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071205 6.442377 12.153587 27 6 0 0.701918 6.923083 13.395574 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718211 9.178822 12.516150 30 6 0 1.087085 8.688142 11.278258 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130785 0.459509 33 1 0 4.647501 5.110846 3.293011 34 1 0 1.282531 6.268998 3.235240 35 1 0 -0.184747 9.941801 1.667764 36 1 0 2.662080 8.883320 6.635871 37 1 0 1.583589 4.618167 9.986168 38 1 0 1.213268 5.378390 12.028476 39 1 0 0.553359 6.244533 14.222638 40 1 0 0.579251 10.239666 12.664838 41 1 0 1.240727 9.359622 10.446695 42 1 0 4.764467 8.531445 5.012101 43 1 0 5.076206 6.831549 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627359 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212067 10 N 9.328705 14.554880 11.565240 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568127 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947242 23 C 1.690541 8.364374 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800081 8.419959 7.289485 7.174674 27 C 6.049220 11.969827 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235602 8.081774 8.380195 8.300453 30 C 4.993849 9.984195 6.884046 6.999969 6.936077 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836996 8.801002 7.132856 7.007045 39 H 6.735512 12.825421 10.453320 9.408152 9.270498 40 H 7.131293 11.588963 8.213125 9.008437 8.941278 41 H 4.941493 9.312362 5.944394 6.565592 6.533770 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613073 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814250 10.111910 4.202460 3.503208 30 C 10.761183 9.499665 8.764423 2.821173 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754418 13.085426 35 H 6.223931 5.331303 5.868821 7.741073 14.256656 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178159 10.536898 9.464311 4.064019 5.616910 39 H 13.433986 12.586094 11.606015 5.807212 3.477361 40 H 12.605833 11.144104 10.552587 4.838317 3.483999 41 H 10.139410 8.737000 8.110062 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984422 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063788 8.150897 7.278055 8.207491 27 C 12.719242 11.381328 9.383335 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977873 8.723333 7.906396 8.531136 30 C 10.634784 9.607636 7.385554 6.537024 7.205309 31 C 14.322270 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460142 9.911735 8.189019 7.324065 8.347394 39 H 13.599874 12.176735 10.261508 9.419153 10.328401 40 H 12.340597 11.502798 9.173397 8.396889 8.898931 41 H 9.905714 9.042259 6.747603 5.921361 6.465525 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380231 26 C 8.931503 9.966721 10.302774 9.698633 8.690245 27 C 10.150832 11.123118 11.367456 10.721519 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442440 10.249566 10.209090 9.404610 8.571376 30 C 8.121498 8.986276 9.014950 8.226896 7.325931 31 C 11.740393 12.563290 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976647 10.080068 10.554180 10.035354 8.985731 39 H 11.031994 12.028193 12.332370 11.727562 10.764008 40 H 9.854994 10.564295 10.383386 9.518023 8.774136 41 H 7.452835 8.249841 8.165861 7.306583 6.442615 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544072 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605745 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322653 8.772072 34 H 3.866934 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647417 10.996073 11.533886 10.819152 9.446575 34 H 8.922534 10.197908 10.571142 9.742732 8.401226 35 H 11.125460 12.142503 12.048392 10.912605 9.775010 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453770 9.565325 8.549973 7.267216 43 H 7.827236 9.079438 9.443456 8.635723 7.310741 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960926 3.559168 0.000000 35 H 13.250285 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464717 9.390095 8.838494 11.407169 39 H 2.663520 14.570503 11.726209 11.011593 13.108754 40 H 2.667009 13.134245 11.431823 10.255638 11.027604 41 H 4.587230 10.723900 8.990739 7.845940 8.912942 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818443 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521219 6.307552 4.943575 4.288181 0.000000 41 H 4.095057 4.776089 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472443 10.382552 8.888106 43 H 3.386475 6.145434 7.774563 9.896360 9.167234 41 42 43 41 H 0.000000 42 H 6.529734 0.000000 43 H 6.794885 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429558443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077065429 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000570 -0.000000092 -0.000000128 2 9 -0.000000895 0.000001086 0.000000341 3 9 0.000000476 -0.000000181 0.000000017 4 8 -0.000000803 -0.000000161 -0.000000204 5 1 -0.000000878 0.000000217 -0.000000055 6 7 -0.000001194 -0.000000511 -0.000000503 7 7 -0.000000523 -0.000000577 -0.000000390 8 7 -0.000000626 -0.000000639 -0.000000435 9 7 0.000000349 -0.000000043 -0.000000062 10 7 0.000001894 0.000000177 0.000000467 11 6 -0.000000833 -0.000000442 -0.000000402 12 6 -0.000001194 -0.000000526 -0.000000459 13 6 -0.000000366 -0.000000637 -0.000000324 14 6 -0.000000333 0.000000009 -0.000000201 15 6 -0.000000233 0.000000087 0.000000108 16 6 -0.000000618 0.000000547 0.000000085 17 6 -0.000000578 0.000000781 0.000000272 18 6 -0.000000101 0.000000822 0.000000396 19 6 0.000000226 0.000000469 0.000000267 20 6 0.000000132 0.000000222 0.000000107 21 6 -0.000000014 -0.000000149 -0.000000110 22 6 -0.000000068 -0.000000017 0.000000020 23 6 -0.000000269 -0.000000030 -0.000000147 24 6 0.000000195 -0.000000024 0.000000137 25 6 0.000000546 0.000000042 0.000000112 26 6 0.000000449 0.000000002 0.000000079 27 6 0.000000759 0.000000122 0.000000216 28 6 0.000001258 0.000000084 0.000000293 29 6 0.000001365 0.000000106 0.000000368 30 6 0.000001021 0.000000063 0.000000234 31 6 0.000001603 0.000000127 0.000000337 32 1 -0.000000815 -0.000000481 -0.000000402 33 1 -0.000001348 -0.000000561 -0.000000519 34 1 -0.000000991 0.000000501 0.000000072 35 1 -0.000000077 0.000001059 0.000000511 36 1 0.000000353 -0.000000137 0.000000011 37 1 -0.000000467 -0.000000035 -0.000000084 38 1 0.000000079 -0.000000035 0.000000005 39 1 0.000000697 0.000000046 0.000000154 40 1 0.000001726 0.000000136 0.000000402 41 1 0.000001110 0.000000078 0.000000248 42 1 0.000000005 -0.000000686 -0.000000341 43 1 -0.000000450 -0.000000822 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 Search for a local minimum. Step number 126 out of a maximum of 236 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 126 DE= -3.18D-11 DEPred=-9.76D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.59740793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00005 -0.00005 -3.05949 D80 0.08192 -0.00000 0.00000 -0.00005 -0.00005 0.08187 D81 0.09467 -0.00000 0.00000 -0.00005 -0.00005 0.09462 D82 -3.04715 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.836672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.329646 7.763649 2 9 0 -0.202201 7.355356 1.467774 3 9 0 3.056415 10.102785 4.835385 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713246 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604480 1.395131 12 6 0 4.718895 6.055215 2.782123 13 6 0 4.478856 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170713 16 6 0 1.292215 7.347454 3.270811 17 6 0 0.558519 8.047952 2.330413 18 6 0 0.530560 9.442679 2.312196 19 6 0 1.358795 10.109765 3.179680 20 6 0 2.142545 9.441788 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071159 6.442373 12.153575 27 6 0 0.701871 6.923080 13.395562 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718258 9.178827 12.516161 30 6 0 1.087132 8.688146 11.278270 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948570 8.130794 0.459508 33 1 0 4.647511 5.110856 3.293012 34 1 0 1.282536 6.268987 3.235243 35 1 0 -0.184765 9.941781 1.667764 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583614 4.618166 9.986173 38 1 0 1.213181 5.378382 12.028456 39 1 0 0.553273 6.244527 14.222616 40 1 0 0.579334 10.239674 12.664857 41 1 0 1.240810 9.359629 10.446715 42 1 0 4.764460 8.531457 5.012098 43 1 0 5.076209 6.831564 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212064 10 N 9.328706 14.554879 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619103 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069511 6.342644 6.259058 26 C 4.674702 10.800062 8.419962 7.289485 7.174665 27 C 6.049220 11.969810 9.430325 8.624889 8.502007 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235620 8.081769 8.380195 8.300458 30 C 4.993850 9.984215 6.884042 6.999970 6.936083 31 C 8.173381 13.478325 10.525548 10.534347 10.419828 32 H 8.281715 5.305501 5.159196 5.577372 6.049533 33 H 5.087059 5.647032 5.461671 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666864 5.200232 5.055204 38 H 4.384649 10.836961 8.801009 7.132856 7.007029 39 H 6.735512 12.825392 10.453324 9.408152 9.270486 40 H 7.131294 11.588993 8.213117 9.008437 8.941287 41 H 4.941494 9.312399 5.944386 6.565593 6.533782 42 H 4.923964 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852852 17 C 4.704427 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861374 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283759 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085425 35 H 6.223933 5.331306 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688039 38 H 11.178171 10.536914 9.464328 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477360 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671775 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465740 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723322 7.906393 8.531140 30 C 10.634778 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460156 9.911750 8.189041 7.324070 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328393 40 H 12.340586 11.502786 9.173378 8.396885 8.898938 41 H 9.905702 9.042245 6.747580 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052882 8.381134 7.380230 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721510 9.768426 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442450 10.249579 10.209102 9.404617 8.571379 30 C 8.121509 8.986291 9.014964 8.226905 7.325935 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919567 4.755414 33 H 4.032477 5.125718 6.056068 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254654 8.451326 9.125501 8.748517 7.655329 38 H 8.976627 10.080041 10.554155 10.035339 8.985724 39 H 11.031977 12.028170 12.332348 11.727547 10.764002 40 H 9.855011 10.564318 10.383409 9.518037 8.774142 41 H 7.452858 8.249872 8.165890 7.306602 6.442624 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116276 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446568 34 H 8.922522 10.197897 10.571141 9.742742 8.401238 35 H 11.125441 12.142485 12.048390 10.912620 9.775027 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565324 8.549959 7.267200 43 H 7.827253 9.079452 9.443455 8.635708 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250282 5.575902 7.023542 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377574 6.956357 10.033143 38 H 4.568980 12.464729 9.390110 8.838471 11.407138 39 H 2.663520 14.570511 11.726220 11.011575 13.108726 40 H 2.667009 13.134236 11.431812 10.255655 11.027631 41 H 4.587230 10.723891 8.990726 7.845963 8.912976 42 H 10.886416 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472469 10.382571 8.888082 43 H 3.386477 6.145431 7.774596 9.896383 9.167209 41 42 43 41 H 0.000000 42 H 6.529704 0.000000 43 H 6.794852 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429503475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077010472 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2855 2040. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000000055 -0.000000188 2 9 -0.000000923 0.000001082 0.000000351 3 9 0.000000478 -0.000000129 0.000000026 4 8 -0.000000823 -0.000000027 -0.000000200 5 1 -0.000000870 0.000000207 -0.000000076 6 7 -0.000001301 -0.000000498 -0.000000499 7 7 -0.000000423 -0.000000564 -0.000000343 8 7 -0.000000659 -0.000000545 -0.000000413 9 7 0.000000315 -0.000000014 0.000000076 10 7 0.000001885 0.000000176 0.000000457 11 6 -0.000000845 -0.000000536 -0.000000418 12 6 -0.000001060 -0.000000559 -0.000000484 13 6 -0.000000340 -0.000000580 -0.000000376 14 6 -0.000000378 -0.000000234 -0.000000114 15 6 -0.000000321 0.000000259 -0.000000021 16 6 -0.000000629 0.000000483 0.000000163 17 6 -0.000000527 0.000000827 0.000000289 18 6 -0.000000120 0.000000813 0.000000364 19 6 0.000000202 0.000000434 0.000000268 20 6 0.000000138 0.000000154 0.000000114 21 6 0.000000025 -0.000000110 -0.000000036 22 6 -0.000000029 -0.000000112 -0.000000095 23 6 -0.000000293 -0.000000062 -0.000000010 24 6 0.000000191 -0.000000003 -0.000000024 25 6 0.000000559 0.000000020 0.000000134 26 6 0.000000435 0.000000012 0.000000136 27 6 0.000000799 0.000000052 0.000000175 28 6 0.000001234 0.000000125 0.000000322 29 6 0.000001350 0.000000088 0.000000324 30 6 0.000001012 0.000000097 0.000000236 31 6 0.000001618 0.000000131 0.000000363 32 1 -0.000000823 -0.000000477 -0.000000388 33 1 -0.000001329 -0.000000556 -0.000000549 34 1 -0.000000976 0.000000516 0.000000038 35 1 -0.000000046 0.000001062 0.000000513 36 1 0.000000376 -0.000000155 0.000000003 37 1 -0.000000465 -0.000000009 -0.000000089 38 1 0.000000099 -0.000000017 0.000000004 39 1 0.000000704 0.000000055 0.000000161 40 1 0.000001716 0.000000139 0.000000405 41 1 0.000001096 0.000000065 0.000000246 42 1 0.000000007 -0.000000725 -0.000000342 43 1 -0.000000475 -0.000000829 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000015 Search for a local minimum. Step number 127 out of a maximum of 236 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 127 DE= 2.77D-11 DEPred=-4.84D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.53978117D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.188221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202200 7.355373 1.467772 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058413 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604473 1.395132 12 6 0 4.718890 6.055207 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270810 17 6 0 0.558523 8.047965 2.330412 18 6 0 0.530572 9.442691 2.312196 19 6 0 1.358809 10.109773 3.179682 20 6 0 2.142555 9.441792 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071197 6.442376 12.153585 27 6 0 0.701910 6.923083 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718219 9.178823 12.516152 30 6 0 1.087094 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948571 8.130787 0.459509 33 1 0 4.647502 5.110848 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184750 9.941798 1.667764 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213252 5.378389 12.028472 39 1 0 0.553343 6.244532 14.222634 40 1 0 0.579266 10.239667 12.664841 41 1 0 1.240742 9.359623 10.446698 42 1 0 4.764465 8.531447 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724764 7.069511 6.342644 6.259060 26 C 4.674701 10.800078 8.419960 7.289485 7.174672 27 C 6.049220 11.969825 9.430324 8.624889 8.502014 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884046 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419829 32 H 8.281714 5.305497 5.159196 5.577371 6.049530 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836990 8.801003 7.132856 7.007042 39 H 6.735512 12.825416 10.453320 9.408152 9.270496 40 H 7.131293 11.588968 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533772 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178161 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477360 40 H 12.605831 11.144101 10.552584 4.838317 3.483999 41 H 10.139408 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150899 7.278056 8.207490 27 C 12.719243 11.381329 9.383336 8.532275 9.396852 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208061 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460145 9.911738 8.189023 7.324066 8.347393 39 H 13.599876 12.176737 10.261510 9.419153 10.328400 40 H 12.340595 11.502796 9.173393 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931501 9.966718 10.302771 9.698632 8.690244 27 C 10.150831 11.123115 11.367454 10.721517 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442442 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740393 12.563290 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032478 5.125720 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976644 10.080064 10.554176 10.035352 8.985730 39 H 11.031991 12.028189 12.332366 11.727559 10.764007 40 H 9.854997 10.564299 10.383390 9.518025 8.774137 41 H 7.452839 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952761 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819150 9.446574 34 H 8.922532 10.197906 10.571142 9.742734 8.401228 35 H 11.125457 12.142500 12.048392 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549971 7.267213 43 H 7.827239 9.079440 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250284 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464719 9.390098 8.838490 11.407164 39 H 2.663520 14.570504 11.726211 11.011590 13.108749 40 H 2.667009 13.134243 11.431821 10.255641 11.027608 41 H 4.587230 10.723898 8.990737 7.845945 8.912948 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472448 10.382555 8.888102 43 H 3.386476 6.145433 7.774569 9.896364 9.167230 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429451227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076958217 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2897 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2439 2414. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000088 -0.000000119 2 9 -0.000000899 0.000001083 0.000000346 3 9 0.000000510 -0.000000143 0.000000049 4 8 -0.000000806 -0.000000126 -0.000000203 5 1 -0.000000884 0.000000212 -0.000000061 6 7 -0.000001214 -0.000000503 -0.000000497 7 7 -0.000000500 -0.000000563 -0.000000381 8 7 -0.000000633 -0.000000607 -0.000000425 9 7 0.000000328 -0.000000048 0.000000003 10 7 0.000001894 0.000000175 0.000000459 11 6 -0.000000839 -0.000000481 -0.000000401 12 6 -0.000001164 -0.000000542 -0.000000483 13 6 -0.000000370 -0.000000618 -0.000000337 14 6 -0.000000340 -0.000000058 -0.000000191 15 6 -0.000000227 0.000000091 0.000000104 16 6 -0.000000630 0.000000523 0.000000093 17 6 -0.000000574 0.000000796 0.000000271 18 6 -0.000000120 0.000000795 0.000000374 19 6 0.000000208 0.000000521 0.000000256 20 6 0.000000121 0.000000180 0.000000097 21 6 -0.000000002 -0.000000144 -0.000000098 22 6 -0.000000065 -0.000000051 0.000000015 23 6 -0.000000274 -0.000000013 -0.000000116 24 6 0.000000205 -0.000000035 0.000000068 25 6 0.000000548 0.000000024 0.000000119 26 6 0.000000448 0.000000011 0.000000065 27 6 0.000000770 0.000000066 0.000000188 28 6 0.000001254 0.000000089 0.000000292 29 6 0.000001374 0.000000122 0.000000331 30 6 0.000001028 0.000000053 0.000000221 31 6 0.000001591 0.000000150 0.000000397 32 1 -0.000000817 -0.000000479 -0.000000398 33 1 -0.000001343 -0.000000562 -0.000000525 34 1 -0.000000986 0.000000501 0.000000065 35 1 -0.000000069 0.000001062 0.000000511 36 1 0.000000356 -0.000000126 0.000000010 37 1 -0.000000462 -0.000000003 -0.000000104 38 1 0.000000077 -0.000000018 0.000000008 39 1 0.000000692 0.000000047 0.000000163 40 1 0.000001725 0.000000147 0.000000409 41 1 0.000001110 0.000000076 0.000000254 42 1 0.000000008 -0.000000686 -0.000000340 43 1 -0.000000454 -0.000000827 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 128 out of a maximum of 236 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 128 DE= -1.41D-11 DEPred=-3.19D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.42530071D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08191 -0.00000 0.00000 -0.00005 -0.00005 0.08186 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09461 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.183428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355348 1.467775 3 9 0 3.056409 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848820 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905140 11 6 0 4.861751 7.604484 1.395130 12 6 0 4.718898 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292215 7.347450 3.270812 17 6 0 0.558517 8.047947 2.330413 18 6 0 0.530555 9.442673 2.312196 19 6 0 1.358789 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071143 6.442371 12.153571 27 6 0 0.701855 6.923079 13.395558 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718274 9.178828 12.516165 30 6 0 1.087149 8.688147 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130797 0.459507 33 1 0 4.647516 5.110860 3.293012 34 1 0 1.282538 6.268984 3.235244 35 1 0 -0.184771 9.941773 1.667765 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583621 4.618165 9.986173 38 1 0 1.213151 5.378379 12.028448 39 1 0 0.553244 6.244525 14.222609 40 1 0 0.579362 10.239677 12.664864 41 1 0 1.240838 9.359631 10.446722 42 1 0 4.764458 8.531461 5.012097 43 1 0 5.076211 6.831569 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800054 8.419963 7.289485 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235625 8.081767 8.380196 8.300460 30 C 4.993850 9.984220 6.884040 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419828 32 H 8.281715 5.305502 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836948 8.801011 7.132857 7.007025 39 H 6.735512 12.825381 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941291 41 H 4.941494 9.312411 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621121 11.673877 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178176 10.536919 9.464335 4.064024 5.616909 39 H 13.433998 12.586109 11.606032 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736978 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150913 7.278058 8.207483 27 C 12.719250 11.381337 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460160 9.911756 8.189049 7.324072 8.347382 39 H 13.599886 12.176749 10.261529 9.419156 10.328390 40 H 12.340583 11.502783 9.173371 8.396883 8.898940 41 H 9.905698 9.042241 6.747572 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367436 10.721506 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404619 8.571379 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740392 12.563288 12.574890 11.821203 10.999285 32 H 4.678246 4.772809 4.967123 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976619 10.080031 10.554145 10.035332 8.985722 39 H 11.031971 12.028161 12.332339 11.727542 10.763999 40 H 9.855016 10.564326 10.383415 9.518040 8.774143 41 H 7.452865 8.249881 8.165899 7.306607 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533886 10.819143 9.446565 34 H 8.922517 10.197893 10.571141 9.742745 8.401241 35 H 11.125433 12.142477 12.048388 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549954 7.267195 43 H 7.827260 9.079457 9.443456 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377574 6.956357 10.033142 38 H 4.568980 12.464732 9.390115 8.838463 11.407126 39 H 2.663520 14.570514 11.726224 11.011569 13.108715 40 H 2.667009 13.134233 11.431808 10.255661 11.027639 41 H 4.587230 10.723887 8.990721 7.845971 8.912987 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472479 10.382578 8.888074 43 H 3.386477 6.145431 7.774607 9.896391 9.167200 41 42 43 41 H 0.000000 42 H 6.529694 0.000000 43 H 6.794842 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429448449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076955456 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 -0.000000060 -0.000000168 2 9 -0.000000920 0.000001085 0.000000357 3 9 0.000000478 -0.000000126 0.000000024 4 8 -0.000000817 -0.000000023 -0.000000201 5 1 -0.000000876 0.000000212 -0.000000079 6 7 -0.000001305 -0.000000491 -0.000000483 7 7 -0.000000415 -0.000000546 -0.000000343 8 7 -0.000000662 -0.000000545 -0.000000395 9 7 0.000000301 -0.000000032 0.000000125 10 7 0.000001885 0.000000175 0.000000453 11 6 -0.000000848 -0.000000558 -0.000000425 12 6 -0.000001054 -0.000000567 -0.000000510 13 6 -0.000000336 -0.000000572 -0.000000389 14 6 -0.000000379 -0.000000281 -0.000000110 15 6 -0.000000309 0.000000275 -0.000000013 16 6 -0.000000646 0.000000467 0.000000148 17 6 -0.000000539 0.000000811 0.000000277 18 6 -0.000000134 0.000000791 0.000000349 19 6 0.000000211 0.000000480 0.000000281 20 6 0.000000151 0.000000155 0.000000122 21 6 0.000000028 -0.000000108 -0.000000025 22 6 -0.000000029 -0.000000124 -0.000000095 23 6 -0.000000293 -0.000000032 -0.000000004 24 6 0.000000196 -0.000000015 -0.000000052 25 6 0.000000561 0.000000008 0.000000129 26 6 0.000000438 0.000000028 0.000000112 27 6 0.000000806 0.000000007 0.000000158 28 6 0.000001238 0.000000118 0.000000304 29 6 0.000001359 0.000000107 0.000000288 30 6 0.000001016 0.000000074 0.000000233 31 6 0.000001603 0.000000153 0.000000418 32 1 -0.000000823 -0.000000474 -0.000000387 33 1 -0.000001328 -0.000000556 -0.000000548 34 1 -0.000000972 0.000000512 0.000000038 35 1 -0.000000048 0.000001070 0.000000508 36 1 0.000000377 -0.000000142 -0.000000001 37 1 -0.000000463 0.000000012 -0.000000104 38 1 0.000000096 -0.000000007 0.000000010 39 1 0.000000700 0.000000057 0.000000170 40 1 0.000001715 0.000000146 0.000000413 41 1 0.000001096 0.000000066 0.000000253 42 1 0.000000007 -0.000000717 -0.000000340 43 1 -0.000000475 -0.000000832 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 Search for a local minimum. Step number 129 out of a maximum of 236 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 129 DE= -3.64D-12 DEPred=-6.18D-12 R= 5.88D-01 Trust test= 5.88D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.14940431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00003 0.00003 -3.05948 D80 0.08186 0.00000 0.00000 0.00003 0.00003 0.08189 D81 0.09461 0.00000 0.00000 0.00003 0.00003 0.09464 D82 -3.04721 0.00000 0.00000 0.00003 0.00003 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.342382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230128 5.329646 7.763648 2 9 0 -0.202201 7.355362 1.467774 3 9 0 3.056420 10.102785 4.835387 4 8 0 2.796157 5.892593 5.092504 5 1 0 1.848813 5.714513 5.058414 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793586 8.246665 2.542666 8 7 0 4.713247 7.233143 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604477 1.395131 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478857 7.502941 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087087 8.056260 4.170714 16 6 0 1.292216 7.347457 3.270811 17 6 0 0.558520 8.047957 2.330413 18 6 0 0.530564 9.442684 2.312197 19 6 0 1.358800 10.109768 3.179682 20 6 0 2.142549 9.441789 4.068039 21 6 0 2.642664 7.810297 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071175 6.442374 12.153579 27 6 0 0.701887 6.923081 13.395566 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718242 9.178825 12.516157 30 6 0 1.087116 8.688145 11.278266 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130791 0.459507 33 1 0 4.647510 5.110853 3.293012 34 1 0 1.282535 6.268991 3.235242 35 1 0 -0.184760 9.941787 1.667765 36 1 0 2.662075 8.883322 6.635870 37 1 0 1.583603 4.618166 9.986170 38 1 0 1.213211 5.378385 12.028462 39 1 0 0.553303 6.244529 14.222623 40 1 0 0.579305 10.239671 12.664850 41 1 0 1.240781 9.359626 10.446708 42 1 0 4.764463 8.531453 5.012099 43 1 0 5.076209 6.831559 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153182 4.679869 7 N 6.506840 5.187263 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689670 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428986 4.329052 24 C 2.555285 8.505832 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674701 10.800067 8.419961 7.289485 7.174669 27 C 6.049220 11.969815 9.430324 8.624889 8.502011 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235613 8.081770 8.380196 8.300457 30 C 4.993849 9.984207 6.884043 6.999970 6.936081 31 C 8.173381 13.478324 10.525548 10.534347 10.419830 32 H 8.281715 5.305498 5.159197 5.577371 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055205 38 H 4.384648 10.836972 8.801006 7.132857 7.007036 39 H 6.735512 12.825401 10.453322 9.408152 9.270491 40 H 7.131294 11.588981 8.213119 9.008437 8.941285 41 H 4.941494 9.312385 5.944388 6.565593 6.533779 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426221 6.114043 12.849004 20 C 4.903103 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310491 10.463338 9.483648 3.708946 4.818798 27 C 12.621118 11.673873 10.744352 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761179 9.499659 8.764417 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688038 38 H 11.178167 10.536909 9.464323 4.064021 5.616910 39 H 13.433992 12.586101 11.606024 5.807213 3.477361 40 H 12.605827 11.144094 10.552577 4.838315 3.483999 41 H 10.139404 8.736989 8.110050 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465738 10.063794 8.150905 7.278057 8.207487 27 C 12.719246 11.381332 9.383341 8.532275 9.396849 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971820 10.977869 8.723326 7.906394 8.531138 30 C 10.634780 9.607632 7.385546 6.537022 7.205312 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583049 5.670557 6.774475 38 H 11.460151 9.911746 8.189034 7.324068 8.347388 39 H 13.599880 12.176742 10.261518 9.419155 10.328395 40 H 12.340590 11.502791 9.173384 8.396886 8.898935 41 H 9.905706 9.042250 6.747588 5.921358 6.465532 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274728 25 C 7.810263 8.809568 9.052882 8.381134 7.380229 26 C 8.931495 9.966709 10.302762 9.698626 8.690241 27 C 10.150825 11.123107 11.367446 10.721512 9.768427 28 C 10.383598 11.254674 11.328236 10.592518 9.718876 29 C 9.442446 10.249573 10.209096 9.404613 8.571377 30 C 8.121504 8.986285 9.014958 8.226900 7.325933 31 C 11.740393 12.563288 12.574891 11.821205 10.999285 32 H 4.678243 4.772805 4.967120 4.919566 4.755414 33 H 4.032479 5.125720 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976633 10.080049 10.554162 10.035343 8.985726 39 H 11.031982 12.028177 12.332354 11.727551 10.764003 40 H 9.855004 10.564309 10.383400 9.518031 8.774139 41 H 7.452849 8.249860 8.165878 7.306594 6.442620 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787501 29 C 6.453190 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879655 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820173 11.500739 33 H 9.647423 10.996077 11.533887 10.819148 9.446571 34 H 8.922526 10.197901 10.571142 9.742738 8.401233 35 H 11.125446 12.142489 12.048389 10.912613 9.775019 36 H 6.239736 7.306051 7.292041 6.200290 4.906162 37 H 2.878885 4.208804 5.252326 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306947 9.453777 9.565325 8.549964 7.267206 43 H 7.827248 9.079447 9.443456 8.635714 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575899 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822961 37 H 6.583057 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464724 9.390105 8.838479 11.407147 39 H 2.663520 14.570508 11.726217 11.011582 13.108734 40 H 2.667009 13.134239 11.431816 10.255649 11.027620 41 H 4.587230 10.723894 8.990731 7.845955 8.912963 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288181 0.000000 41 H 4.095049 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472461 10.382565 8.888090 43 H 3.386476 6.145434 7.774585 9.896376 9.167218 41 42 43 41 H 0.000000 42 H 6.529715 0.000000 43 H 6.794864 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429369905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076876907 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000028 0.000016 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3277 1768. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000087 -0.000000133 2 9 -0.000000900 0.000001086 0.000000346 3 9 0.000000472 -0.000000171 0.000000016 4 8 -0.000000814 -0.000000128 -0.000000204 5 1 -0.000000877 0.000000220 -0.000000063 6 7 -0.000001221 -0.000000506 -0.000000485 7 7 -0.000000492 -0.000000552 -0.000000375 8 7 -0.000000637 -0.000000616 -0.000000417 9 7 0.000000326 -0.000000058 0.000000020 10 7 0.000001892 0.000000176 0.000000461 11 6 -0.000000840 -0.000000489 -0.000000407 12 6 -0.000001159 -0.000000541 -0.000000492 13 6 -0.000000351 -0.000000612 -0.000000351 14 6 -0.000000350 -0.000000101 -0.000000164 15 6 -0.000000240 0.000000158 0.000000080 16 6 -0.000000637 0.000000513 0.000000092 17 6 -0.000000580 0.000000763 0.000000267 18 6 -0.000000123 0.000000798 0.000000365 19 6 0.000000242 0.000000517 0.000000296 20 6 0.000000154 0.000000202 0.000000119 21 6 -0.000000003 -0.000000139 -0.000000074 22 6 -0.000000056 -0.000000047 -0.000000015 23 6 -0.000000276 -0.000000006 -0.000000110 24 6 0.000000202 -0.000000021 0.000000067 25 6 0.000000551 0.000000027 0.000000113 26 6 0.000000449 0.000000022 0.000000071 27 6 0.000000776 0.000000064 0.000000190 28 6 0.000001257 0.000000087 0.000000279 29 6 0.000001371 0.000000117 0.000000321 30 6 0.000001020 0.000000049 0.000000234 31 6 0.000001593 0.000000148 0.000000395 32 1 -0.000000817 -0.000000476 -0.000000398 33 1 -0.000001342 -0.000000559 -0.000000527 34 1 -0.000000983 0.000000500 0.000000064 35 1 -0.000000076 0.000001071 0.000000501 36 1 0.000000360 -0.000000132 0.000000005 37 1 -0.000000465 -0.000000011 -0.000000098 38 1 0.000000082 -0.000000022 0.000000010 39 1 0.000000695 0.000000051 0.000000164 40 1 0.000001722 0.000000142 0.000000410 41 1 0.000001105 0.000000074 0.000000256 42 1 0.000000005 -0.000000686 -0.000000340 43 1 -0.000000458 -0.000000825 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 130 out of a maximum of 236 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 130 DE= 3.64D-12 DEPred=-2.34D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.81562436D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00003 -0.00003 -3.05950 D80 0.08189 -0.00000 0.00000 -0.00003 -0.00003 0.08186 D81 0.09464 -0.00000 0.00000 -0.00003 -0.00003 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00003 -0.00003 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.605715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329647 7.763650 2 9 0 -0.202202 7.355350 1.467776 3 9 0 3.056411 10.102786 4.835385 4 8 0 2.796162 5.892594 5.092506 5 1 0 1.848819 5.714511 5.058416 6 7 0 4.823085 6.250512 1.485234 7 7 0 4.793583 8.246671 2.542665 8 7 0 4.713247 7.233149 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861750 7.604483 1.395130 12 6 0 4.718898 6.055218 2.782123 13 6 0 4.478857 7.502947 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170714 16 6 0 1.292216 7.347451 3.270812 17 6 0 0.558517 8.047948 2.330414 18 6 0 0.530557 9.442674 2.312197 19 6 0 1.358791 10.109762 3.179680 20 6 0 2.142542 9.441787 4.068038 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764503 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071148 6.442372 12.153572 27 6 0 0.701860 6.923079 13.395559 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718269 9.178828 12.516164 30 6 0 1.087143 8.688147 11.278272 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130796 0.459507 33 1 0 4.647516 5.110859 3.293012 34 1 0 1.282538 6.268985 3.235244 35 1 0 -0.184770 9.941775 1.667765 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583617 4.618166 9.986173 38 1 0 1.213160 5.378380 12.028450 39 1 0 0.553253 6.244525 14.222611 40 1 0 0.579354 10.239676 12.664862 41 1 0 1.240830 9.359630 10.446720 42 1 0 4.764459 8.531460 5.012098 43 1 0 5.076211 6.831567 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679870 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554878 11.565237 11.689669 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105821 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800055 8.419962 7.289485 7.174663 27 C 6.049220 11.969804 9.430325 8.624889 8.502006 28 C 6.750806 12.172614 9.283894 9.111701 9.004500 29 C 6.299868 11.235623 8.081768 8.380196 8.300460 30 C 4.993850 9.984218 6.884041 6.999970 6.936085 31 C 8.173382 13.478323 10.525547 10.534347 10.419829 32 H 8.281715 5.305501 5.159196 5.577372 6.049533 33 H 5.087060 5.647034 5.461672 2.697553 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836951 8.801010 7.132857 7.007026 39 H 6.735512 12.825383 10.453324 9.408152 9.270484 40 H 7.131294 11.588999 8.213115 9.008437 8.941290 41 H 4.941494 9.312406 5.944384 6.565593 6.533786 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128724 10.814239 10.111899 4.202457 3.503208 30 C 10.761177 9.499654 8.764412 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178174 10.536918 9.464333 4.064023 5.616910 39 H 13.433997 12.586108 11.606031 5.807214 3.477360 40 H 12.605822 11.144086 10.552568 4.838314 3.483999 41 H 10.139398 8.736979 8.110039 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465742 10.063798 8.150912 7.278058 8.207483 27 C 12.719249 11.381336 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634777 9.607628 7.385539 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460159 9.911754 8.189047 7.324071 8.347383 39 H 13.599885 12.176748 10.261527 9.419156 10.328390 40 H 12.340584 11.502784 9.173374 8.396884 8.898939 41 H 9.905699 9.042242 6.747575 5.921355 6.465538 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351657 6.274728 25 C 7.810262 8.809567 9.052881 8.381133 7.380229 26 C 8.931487 9.966700 10.302753 9.698620 8.690239 27 C 10.150819 11.123099 11.367437 10.721506 9.768425 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442451 10.249581 10.209103 9.404618 8.571379 30 C 8.121511 8.986294 9.014966 8.226906 7.325935 31 C 11.740392 12.563287 12.574890 11.821203 10.999285 32 H 4.678245 4.772808 4.967122 4.919568 4.755414 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976621 10.080033 10.554147 10.035334 8.985722 39 H 11.031972 12.028163 12.332341 11.727543 10.763999 40 H 9.855014 10.564323 10.383413 9.518039 8.774142 41 H 7.452862 8.249878 8.165895 7.306605 6.442625 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668744 13.850003 12.820171 11.500736 33 H 9.647427 10.996081 11.533887 10.819144 9.446567 34 H 8.922518 10.197894 10.571141 9.742744 8.401240 35 H 11.125435 12.142479 12.048388 10.912622 9.775029 36 H 6.239738 7.306052 7.292040 6.200287 4.906159 37 H 2.878884 4.208805 5.252327 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565324 8.549956 7.267197 43 H 7.827258 9.079456 9.443456 8.635705 7.310721 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559167 0.000000 35 H 13.250280 5.575902 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583059 10.696674 7.377575 6.956356 10.033141 38 H 4.568980 12.464731 9.390114 8.838465 11.407129 39 H 2.663520 14.570513 11.726223 11.011571 13.108718 40 H 2.667009 13.134233 11.431809 10.255659 11.027636 41 H 4.587230 10.723888 8.990723 7.845968 8.912983 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472476 10.382576 8.888077 43 H 3.386477 6.145433 7.774604 9.896389 9.167203 41 42 43 41 H 0.000000 42 H 6.529698 0.000000 43 H 6.794845 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429547898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077054902 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2413 2018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3042 2898. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000065 -0.000000168 2 9 -0.000000917 0.000001086 0.000000351 3 9 0.000000453 -0.000000154 0.000000002 4 8 -0.000000816 -0.000000057 -0.000000203 5 1 -0.000000870 0.000000216 -0.000000074 6 7 -0.000001285 -0.000000498 -0.000000489 7 7 -0.000000436 -0.000000556 -0.000000351 8 7 -0.000000657 -0.000000574 -0.000000403 9 7 0.000000316 -0.000000039 0.000000076 10 7 0.000001887 0.000000176 0.000000457 11 6 -0.000000844 -0.000000527 -0.000000424 12 6 -0.000001083 -0.000000553 -0.000000491 13 6 -0.000000331 -0.000000589 -0.000000377 14 6 -0.000000375 -0.000000223 -0.000000115 15 6 -0.000000305 0.000000262 -0.000000001 16 6 -0.000000639 0.000000486 0.000000136 17 6 -0.000000546 0.000000791 0.000000277 18 6 -0.000000124 0.000000800 0.000000359 19 6 0.000000229 0.000000471 0.000000294 20 6 0.000000164 0.000000182 0.000000133 21 6 0.000000016 -0.000000115 -0.000000033 22 6 -0.000000032 -0.000000093 -0.000000086 23 6 -0.000000288 -0.000000037 -0.000000036 24 6 0.000000190 -0.000000005 0.000000002 25 6 0.000000559 0.000000021 0.000000122 26 6 0.000000440 0.000000023 0.000000116 27 6 0.000000798 0.000000046 0.000000177 28 6 0.000001243 0.000000110 0.000000298 29 6 0.000001354 0.000000099 0.000000310 30 6 0.000001011 0.000000076 0.000000241 31 6 0.000001608 0.000000141 0.000000385 32 1 -0.000000821 -0.000000475 -0.000000391 33 1 -0.000001333 -0.000000556 -0.000000543 34 1 -0.000000976 0.000000511 0.000000044 35 1 -0.000000058 0.000001071 0.000000505 36 1 0.000000373 -0.000000149 -0.000000000 37 1 -0.000000466 -0.000000009 -0.000000093 38 1 0.000000097 -0.000000018 0.000000009 39 1 0.000000703 0.000000056 0.000000164 40 1 0.000001715 0.000000139 0.000000408 41 1 0.000001095 0.000000067 0.000000251 42 1 0.000000005 -0.000000714 -0.000000341 43 1 -0.000000471 -0.000000828 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 131 out of a maximum of 236 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 131 DE= -2.68D-11 DEPred=-1.61D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.65564228D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05947 D80 0.08186 0.00000 0.00000 0.00004 0.00004 0.08190 D81 0.09461 0.00000 0.00000 0.00004 0.00004 0.09465 D82 -3.04721 0.00000 0.00000 0.00004 0.00004 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.019722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329646 7.763647 2 9 0 -0.202200 7.355367 1.467774 3 9 0 3.056423 10.102784 4.835388 4 8 0 2.796154 5.892593 5.092504 5 1 0 1.848811 5.714515 5.058413 6 7 0 4.823079 6.250505 1.485234 7 7 0 4.793587 8.246663 2.542667 8 7 0 4.713247 7.233140 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604475 1.395131 12 6 0 4.718892 6.055210 2.782123 13 6 0 4.478857 7.502938 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170714 16 6 0 1.292216 7.347459 3.270811 17 6 0 0.558522 8.047961 2.330413 18 6 0 0.530568 9.442687 2.312197 19 6 0 1.358804 10.109770 3.179682 20 6 0 2.142552 9.441790 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071185 6.442375 12.153582 27 6 0 0.701898 6.923082 13.395569 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718231 9.178824 12.516155 30 6 0 1.087105 8.688144 11.278263 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948569 8.130789 0.459508 33 1 0 4.647506 5.110851 3.293011 34 1 0 1.282533 6.268993 3.235241 35 1 0 -0.184755 9.941792 1.667765 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583598 4.618167 9.986170 38 1 0 1.213231 5.378387 12.028467 39 1 0 0.553322 6.244531 14.222628 40 1 0 0.579286 10.239669 12.664846 41 1 0 1.240762 9.359625 10.446703 42 1 0 4.764464 8.531450 5.012100 43 1 0 5.076208 6.831556 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554879 11.565239 11.689669 11.570505 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615691 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674701 10.800072 8.419960 7.289485 7.174670 27 C 6.049220 11.969819 9.430324 8.624889 8.502012 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235609 8.081772 8.380195 8.300455 30 C 4.993849 9.984203 6.884044 6.999969 6.936080 31 C 8.173381 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577371 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055205 38 H 4.384648 10.836980 8.801005 7.132856 7.007039 39 H 6.735512 12.825408 10.453321 9.408152 9.270493 40 H 7.131293 11.588975 8.213121 9.008437 8.941282 41 H 4.941494 9.312377 5.944390 6.565593 6.533775 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105922 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245034 4.375070 6.593153 13.642996 18 C 5.412906 4.433613 4.861375 6.833116 13.613071 19 C 5.455849 3.959127 4.426220 6.114043 12.849005 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340901 6.842422 25 C 10.289101 9.285017 8.389393 2.432669 5.374358 26 C 11.310489 10.463336 9.483645 3.708945 4.818798 27 C 12.621116 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128728 10.814246 10.111906 4.202459 3.503208 30 C 10.761181 9.499661 8.764419 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223932 5.331304 5.868821 7.741072 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178164 10.536905 9.464318 4.064021 5.616910 39 H 13.433990 12.586099 11.606021 5.807212 3.477361 40 H 12.605829 11.144098 10.552580 4.838316 3.483999 41 H 10.139406 8.736993 8.110054 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465737 10.063792 8.150902 7.278056 8.207488 27 C 12.719245 11.381331 9.383339 8.532275 9.396851 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971821 10.977870 8.723328 7.906395 8.531137 30 C 10.634782 9.607633 7.385548 6.537023 7.205311 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583049 5.670557 6.774476 38 H 11.460148 9.911742 8.189029 7.324067 8.347390 39 H 13.599878 12.176739 10.261514 9.419154 10.328397 40 H 12.340592 11.502793 9.173389 8.396887 8.898934 41 H 9.905709 9.042253 6.747593 5.921359 6.465529 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600300 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381134 7.380230 26 C 8.931497 9.966713 10.302766 9.698628 8.690243 27 C 10.150828 11.123111 11.367450 10.721514 9.768429 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442444 10.249571 10.209094 9.404612 8.571377 30 C 8.121502 8.986282 9.014955 8.226899 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678242 4.772805 4.967119 4.919566 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254653 8.451324 9.125499 8.748515 7.655328 38 H 8.976638 10.080056 10.554169 10.035347 8.985728 39 H 11.031986 12.028183 12.332360 11.727555 10.764005 40 H 9.855001 10.564304 10.383395 9.518028 8.774138 41 H 7.452844 8.249854 8.165872 7.306590 6.442619 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855915 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668740 13.850003 12.820175 11.500740 33 H 9.647421 10.996076 11.533887 10.819149 9.446572 34 H 8.922529 10.197903 10.571142 9.742736 8.401231 35 H 11.125451 12.142494 12.048390 10.912611 9.775016 36 H 6.239735 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306943 9.453775 9.565325 8.549967 7.267209 43 H 7.827244 9.079444 9.443456 8.635717 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960927 3.559167 0.000000 35 H 13.250283 5.575898 7.023544 4.254336 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583056 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464722 9.390102 8.838484 11.407155 39 H 2.663520 14.570506 11.726214 11.011586 13.108741 40 H 2.667009 13.134241 11.431818 10.255645 11.027614 41 H 4.587230 10.723896 8.990734 7.845950 8.912956 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095052 4.776092 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472454 10.382560 8.888096 43 H 3.386476 6.145434 7.774578 9.896370 9.167224 41 42 43 41 H 0.000000 42 H 6.529722 0.000000 43 H 6.794871 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429443740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076950736 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3177 1047. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2873 224. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000090 -0.000000113 2 9 -0.000000896 0.000001086 0.000000348 3 9 0.000000502 -0.000000147 0.000000042 4 8 -0.000000806 -0.000000123 -0.000000202 5 1 -0.000000884 0.000000213 -0.000000062 6 7 -0.000001218 -0.000000502 -0.000000494 7 7 -0.000000496 -0.000000557 -0.000000384 8 7 -0.000000634 -0.000000614 -0.000000419 9 7 0.000000331 -0.000000052 0.000000002 10 7 0.000001895 0.000000173 0.000000456 11 6 -0.000000838 -0.000000481 -0.000000403 12 6 -0.000001162 -0.000000544 -0.000000485 13 6 -0.000000368 -0.000000621 -0.000000338 14 6 -0.000000341 -0.000000061 -0.000000188 15 6 -0.000000231 0.000000091 0.000000098 16 6 -0.000000628 0.000000527 0.000000096 17 6 -0.000000577 0.000000795 0.000000269 18 6 -0.000000119 0.000000787 0.000000374 19 6 0.000000202 0.000000534 0.000000249 20 6 0.000000135 0.000000177 0.000000110 21 6 -0.000000003 -0.000000145 -0.000000094 22 6 -0.000000063 -0.000000044 0.000000009 23 6 -0.000000273 -0.000000015 -0.000000119 24 6 0.000000201 -0.000000034 0.000000069 25 6 0.000000550 0.000000023 0.000000119 26 6 0.000000450 0.000000014 0.000000061 27 6 0.000000774 0.000000057 0.000000189 28 6 0.000001256 0.000000086 0.000000286 29 6 0.000001372 0.000000129 0.000000324 30 6 0.000001027 0.000000048 0.000000221 31 6 0.000001587 0.000000155 0.000000410 32 1 -0.000000817 -0.000000478 -0.000000397 33 1 -0.000001343 -0.000000562 -0.000000525 34 1 -0.000000986 0.000000502 0.000000065 35 1 -0.000000067 0.000001063 0.000000512 36 1 0.000000357 -0.000000128 0.000000009 37 1 -0.000000461 -0.000000003 -0.000000104 38 1 0.000000078 -0.000000017 0.000000010 39 1 0.000000693 0.000000049 0.000000166 40 1 0.000001723 0.000000147 0.000000410 41 1 0.000001107 0.000000076 0.000000254 42 1 0.000000008 -0.000000687 -0.000000341 43 1 -0.000000454 -0.000000826 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000014 Search for a local minimum. Step number 132 out of a maximum of 236 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 132 DE= 2.46D-11 DEPred=-3.02D-12 R=-8.13D+00 Trust test=-8.13D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.53224265D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00004 -0.00004 0.08186 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04717 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.611009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329647 7.763650 2 9 0 -0.202202 7.355349 1.467775 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848820 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793583 8.246671 2.542665 8 7 0 4.713247 7.233149 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604483 1.395130 12 6 0 4.718898 6.055218 2.782123 13 6 0 4.478857 7.502948 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292216 7.347450 3.270812 17 6 0 0.558517 8.047947 2.330414 18 6 0 0.530556 9.442673 2.312197 19 6 0 1.358789 10.109762 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764504 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071145 6.442371 12.153571 27 6 0 0.701857 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718272 9.178828 12.516165 30 6 0 1.087147 8.688147 11.278273 31 6 0 0.141119 8.796495 14.864433 32 1 0 4.948568 8.130797 0.459507 33 1 0 4.647516 5.110859 3.293013 34 1 0 1.282538 6.268984 3.235244 35 1 0 -0.184771 9.941774 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583619 4.618166 9.986173 38 1 0 1.213154 5.378379 12.028449 39 1 0 0.553247 6.244525 14.222609 40 1 0 0.579360 10.239677 12.664863 41 1 0 1.240835 9.359631 10.446721 42 1 0 4.764459 8.531461 5.012097 43 1 0 5.076211 6.831569 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554879 11.565237 11.689669 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800054 8.419962 7.289485 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502006 28 C 6.750806 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235624 8.081767 8.380196 8.300460 30 C 4.993850 9.984219 6.884040 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836949 8.801010 7.132857 7.007025 39 H 6.735512 12.825382 10.453324 9.408152 9.270483 40 H 7.131294 11.589001 8.213114 9.008437 8.941291 41 H 4.941494 9.312409 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959129 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814239 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178175 10.536919 9.464334 4.064024 5.616910 39 H 13.433997 12.586108 11.606032 5.807214 3.477361 40 H 12.605822 11.144085 10.552567 4.838313 3.483999 41 H 10.139397 8.736978 8.110038 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465742 10.063798 8.150913 7.278058 8.207483 27 C 12.719249 11.381336 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977864 8.723318 7.906393 8.531141 30 C 10.634777 9.607627 7.385538 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460160 9.911755 8.189048 7.324071 8.347382 39 H 13.599886 12.176749 10.261528 9.419156 10.328390 40 H 12.340583 11.502783 9.173372 8.396883 8.898940 41 H 9.905699 9.042241 6.747573 5.921355 6.465539 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965219 7.351657 6.274728 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367437 10.721506 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740392 12.563288 12.574890 11.821203 10.999285 32 H 4.678245 4.772808 4.967123 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976620 10.080031 10.554146 10.035333 8.985722 39 H 11.031971 12.028162 12.332340 11.727542 10.763999 40 H 9.855016 10.564325 10.383415 9.518040 8.774143 41 H 7.452864 8.249880 8.165898 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116274 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500736 33 H 9.647428 10.996081 11.533886 10.819143 9.446566 34 H 8.922517 10.197893 10.571141 9.742745 8.401241 35 H 11.125434 12.142478 12.048388 10.912623 9.775030 36 H 6.239738 7.306052 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549955 7.267196 43 H 7.827259 9.079456 9.443456 8.635704 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464732 9.390115 8.838464 11.407126 39 H 2.663520 14.570513 11.726224 11.011570 13.108716 40 H 2.667009 13.134233 11.431808 10.255661 11.027638 41 H 4.587230 10.723888 8.990722 7.845970 8.912986 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472478 10.382577 8.888075 43 H 3.386477 6.145432 7.774606 9.896391 9.167201 41 42 43 41 H 0.000000 42 H 6.529695 0.000000 43 H 6.794843 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429378205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076885215 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2404 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3427 1152. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000058 -0.000000190 2 9 -0.000000922 0.000001084 0.000000350 3 9 0.000000433 -0.000000166 -0.000000014 4 8 -0.000000825 -0.000000051 -0.000000204 5 1 -0.000000865 0.000000219 -0.000000075 6 7 -0.000001295 -0.000000500 -0.000000485 7 7 -0.000000426 -0.000000551 -0.000000340 8 7 -0.000000657 -0.000000563 -0.000000405 9 7 0.000000310 -0.000000036 0.000000096 10 7 0.000001884 0.000000177 0.000000460 11 6 -0.000000846 -0.000000539 -0.000000425 12 6 -0.000001072 -0.000000556 -0.000000494 13 6 -0.000000320 -0.000000578 -0.000000389 14 6 -0.000000384 -0.000000264 -0.000000096 15 6 -0.000000314 0.000000316 -0.000000019 16 6 -0.000000646 0.000000471 0.000000138 17 6 -0.000000545 0.000000773 0.000000279 18 6 -0.000000126 0.000000809 0.000000351 19 6 0.000000253 0.000000452 0.000000326 20 6 0.000000179 0.000000196 0.000000138 21 6 0.000000019 -0.000000103 -0.000000018 22 6 -0.000000025 -0.000000108 -0.000000106 23 6 -0.000000292 -0.000000033 -0.000000018 24 6 0.000000192 0.000000004 -0.000000011 25 6 0.000000560 0.000000023 0.000000120 26 6 0.000000439 0.000000028 0.000000128 27 6 0.000000801 0.000000048 0.000000175 28 6 0.000001241 0.000000116 0.000000297 29 6 0.000001352 0.000000087 0.000000308 30 6 0.000001006 0.000000081 0.000000249 31 6 0.000001614 0.000000136 0.000000374 32 1 -0.000000822 -0.000000474 -0.000000390 33 1 -0.000001330 -0.000000554 -0.000000548 34 1 -0.000000974 0.000000510 0.000000041 35 1 -0.000000062 0.000001075 0.000000498 36 1 0.000000376 -0.000000152 -0.000000002 37 1 -0.000000467 -0.000000013 -0.000000089 38 1 0.000000100 -0.000000020 0.000000008 39 1 0.000000705 0.000000058 0.000000164 40 1 0.000001714 0.000000136 0.000000408 41 1 0.000001094 0.000000065 0.000000251 42 1 0.000000004 -0.000000715 -0.000000340 43 1 -0.000000477 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 133 out of a maximum of 236 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 133 DE= -2.18D-11 DEPred=-3.61D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.15898390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.659183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763646 2 9 0 -0.202200 7.355372 1.467773 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092503 5 1 0 1.848808 5.714516 5.058412 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604473 1.395132 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270811 17 6 0 0.558523 8.047964 2.330412 18 6 0 0.530571 9.442691 2.312197 19 6 0 1.358808 10.109773 3.179682 20 6 0 2.142555 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071196 6.442376 12.153584 27 6 0 0.701909 6.923082 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718220 9.178823 12.516153 30 6 0 1.087094 8.688143 11.278261 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948570 8.130787 0.459508 33 1 0 4.647503 5.110848 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184751 9.941797 1.667764 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583593 4.618167 9.986169 38 1 0 1.213251 5.378389 12.028472 39 1 0 0.553342 6.244532 14.222633 40 1 0 0.579267 10.239667 12.664841 41 1 0 1.240743 9.359623 10.446699 42 1 0 4.764466 8.531448 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800077 8.419960 7.289485 7.174672 27 C 6.049220 11.969824 9.430324 8.624889 8.502014 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884046 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836988 8.801003 7.132856 7.007042 39 H 6.735512 12.825415 10.453321 9.408152 9.270496 40 H 7.131293 11.588968 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533772 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178161 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606018 5.807212 3.477361 40 H 12.605831 11.144101 10.552584 4.838317 3.483999 41 H 10.139408 8.736996 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718221 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150900 7.278056 8.207490 27 C 12.719243 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583049 5.670557 6.774476 38 H 11.460145 9.911739 8.189023 7.324066 8.347392 39 H 13.599876 12.176737 10.261511 9.419153 10.328399 40 H 12.340595 11.502796 9.173393 8.396888 8.898932 41 H 9.905711 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698631 8.690244 27 C 10.150830 11.123115 11.367453 10.721517 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442441 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976643 10.080063 10.554175 10.035351 8.985729 39 H 11.031990 12.028188 12.332366 11.727559 10.764007 40 H 9.854997 10.564299 10.383391 9.518026 8.774137 41 H 7.452839 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819150 9.446574 34 H 8.922532 10.197906 10.571142 9.742734 8.401228 35 H 11.125456 12.142499 12.048392 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549971 7.267213 43 H 7.827240 9.079440 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559168 0.000000 35 H 13.250284 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822961 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464719 9.390098 8.838489 11.407163 39 H 2.663520 14.570504 11.726212 11.011590 13.108748 40 H 2.667009 13.134243 11.431821 10.255641 11.027609 41 H 4.587230 10.723898 8.990737 7.845945 8.912948 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472448 10.382556 8.888101 43 H 3.386475 6.145434 7.774570 9.896365 9.167229 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794878 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429525339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077032329 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2050 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3029 2901. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000000087 -0.000000131 2 9 -0.000000898 0.000001086 0.000000342 3 9 0.000000475 -0.000000174 0.000000018 4 8 -0.000000807 -0.000000143 -0.000000204 5 1 -0.000000877 0.000000216 -0.000000059 6 7 -0.000001208 -0.000000508 -0.000000499 7 7 -0.000000508 -0.000000570 -0.000000384 8 7 -0.000000631 -0.000000627 -0.000000430 9 7 0.000000342 -0.000000044 -0.000000037 10 7 0.000001893 0.000000176 0.000000465 11 6 -0.000000835 -0.000000459 -0.000000404 12 6 -0.000001176 -0.000000532 -0.000000467 13 6 -0.000000361 -0.000000628 -0.000000333 14 6 -0.000000340 -0.000000031 -0.000000186 15 6 -0.000000241 0.000000111 0.000000092 16 6 -0.000000622 0.000000536 0.000000093 17 6 -0.000000575 0.000000781 0.000000273 18 6 -0.000000108 0.000000813 0.000000386 19 6 0.000000225 0.000000485 0.000000270 20 6 0.000000138 0.000000209 0.000000113 21 6 -0.000000009 -0.000000144 -0.000000097 22 6 -0.000000062 -0.000000030 0.000000002 23 6 -0.000000272 -0.000000029 -0.000000130 24 6 0.000000196 -0.000000023 0.000000110 25 6 0.000000548 0.000000037 0.000000114 26 6 0.000000447 0.000000007 0.000000083 27 6 0.000000765 0.000000108 0.000000208 28 6 0.000001255 0.000000088 0.000000294 29 6 0.000001364 0.000000105 0.000000358 30 6 0.000001020 0.000000064 0.000000235 31 6 0.000001604 0.000000129 0.000000345 32 1 -0.000000816 -0.000000480 -0.000000400 33 1 -0.000001345 -0.000000560 -0.000000523 34 1 -0.000000988 0.000000502 0.000000068 35 1 -0.000000074 0.000001062 0.000000509 36 1 0.000000356 -0.000000138 0.000000009 37 1 -0.000000466 -0.000000028 -0.000000088 38 1 0.000000081 -0.000000030 0.000000006 39 1 0.000000698 0.000000048 0.000000156 40 1 0.000001724 0.000000137 0.000000403 41 1 0.000001108 0.000000076 0.000000249 42 1 0.000000005 -0.000000689 -0.000000341 43 1 -0.000000454 -0.000000823 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000015 Search for a local minimum. Step number 134 out of a maximum of 236 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 134 DE= -1.82D-12 DEPred=-5.66D-12 R= 3.21D-01 Trust test= 3.21D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.24126327D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00003 -0.00003 -3.05949 D80 0.08191 -0.00000 0.00000 -0.00003 -0.00003 0.08187 D81 0.09466 -0.00000 0.00000 -0.00004 -0.00004 0.09463 D82 -3.04716 -0.00000 0.00000 -0.00004 -0.00004 -3.04719 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.773918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230134 5.329646 7.763649 2 9 0 -0.202201 7.355356 1.467774 3 9 0 3.056415 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823083 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713247 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604480 1.395131 12 6 0 4.718895 6.055215 2.782123 13 6 0 4.478856 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170713 16 6 0 1.292215 7.347454 3.270811 17 6 0 0.558519 8.047953 2.330413 18 6 0 0.530561 9.442679 2.312196 19 6 0 1.358796 10.109765 3.179680 20 6 0 2.142546 9.441788 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764501 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071161 6.442373 12.153576 27 6 0 0.701873 6.923080 13.395563 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718256 9.178826 12.516161 30 6 0 1.087130 8.688146 11.278269 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948569 8.130794 0.459507 33 1 0 4.647511 5.110856 3.293012 34 1 0 1.282536 6.268988 3.235243 35 1 0 -0.184764 9.941781 1.667764 36 1 0 2.662070 8.883323 6.635868 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213185 5.378382 12.028456 39 1 0 0.553277 6.244527 14.222617 40 1 0 0.579330 10.239674 12.664856 41 1 0 1.240806 9.359628 10.446714 42 1 0 4.764461 8.531457 5.012098 43 1 0 5.076209 6.831563 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153183 4.679871 7 N 6.506839 5.187263 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259058 26 C 4.674702 10.800062 8.419962 7.289485 7.174665 27 C 6.049220 11.969810 9.430325 8.624889 8.502008 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235619 8.081770 8.380195 8.300458 30 C 4.993850 9.984214 6.884042 6.999970 6.936082 31 C 8.173381 13.478325 10.525548 10.534347 10.419829 32 H 8.281715 5.305501 5.159196 5.577372 6.049533 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666864 5.200232 5.055204 38 H 4.384649 10.836962 8.801008 7.132856 7.007030 39 H 6.735512 12.825393 10.453323 9.408152 9.270486 40 H 7.131294 11.588992 8.213118 9.008437 8.941287 41 H 4.941494 9.312397 5.944386 6.565593 6.533782 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852852 17 C 4.704427 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861375 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283759 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310492 10.463341 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128726 10.814242 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088807 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688039 38 H 11.178171 10.536913 9.464328 4.064023 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477360 40 H 12.605825 11.144090 10.552572 4.838314 3.483999 41 H 10.139401 8.736984 8.110044 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465740 10.063795 8.150908 7.278057 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977867 8.723322 7.906393 8.531140 30 C 10.634779 9.607629 7.385542 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460155 9.911750 8.189040 7.324070 8.347386 39 H 13.599883 12.176745 10.261522 9.419155 10.328393 40 H 12.340587 11.502787 9.173379 8.396885 8.898938 41 H 9.905703 9.042246 6.747581 5.921357 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052882 8.381134 7.380230 26 C 8.931492 9.966706 10.302759 9.698624 8.690241 27 C 10.150822 11.123104 11.367443 10.721510 9.768427 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442449 10.249578 10.209101 9.404617 8.571379 30 C 8.121509 8.986290 9.014963 8.226904 7.325935 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919567 4.755414 33 H 4.032477 5.125718 6.056069 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976627 10.080042 10.554156 10.035339 8.985725 39 H 11.031978 12.028171 12.332349 11.727548 10.764002 40 H 9.855010 10.564317 10.383408 9.518036 8.774141 41 H 7.452857 8.249870 8.165888 7.306601 6.442624 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213445 6.550994 7.915311 35 H 5.999172 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446568 34 H 8.922522 10.197897 10.571141 9.742741 8.401237 35 H 11.125441 12.142485 12.048390 10.912619 9.775026 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565324 8.549960 7.267201 43 H 7.827253 9.079451 9.443455 8.635709 7.310725 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559166 0.000000 35 H 13.250282 5.575901 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583058 10.696674 7.377575 6.956357 10.033143 38 H 4.568981 12.464728 9.390109 8.838472 11.407139 39 H 2.663520 14.570511 11.726220 11.011576 13.108727 40 H 2.667009 13.134236 11.431812 10.255655 11.027629 41 H 4.587230 10.723891 8.990726 7.845962 8.912975 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210446 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472468 10.382570 8.888083 43 H 3.386477 6.145432 7.774594 9.896382 9.167210 41 42 43 41 H 0.000000 42 H 6.529706 0.000000 43 H 6.794854 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429504602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077011600 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000031 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000059 -0.000000179 2 9 -0.000000920 0.000001083 0.000000350 3 9 0.000000476 -0.000000135 0.000000023 4 8 -0.000000820 -0.000000041 -0.000000201 5 1 -0.000000871 0.000000209 -0.000000074 6 7 -0.000001290 -0.000000499 -0.000000498 7 7 -0.000000432 -0.000000563 -0.000000348 8 7 -0.000000656 -0.000000555 -0.000000413 9 7 0.000000317 -0.000000020 0.000000066 10 7 0.000001886 0.000000176 0.000000457 11 6 -0.000000844 -0.000000528 -0.000000417 12 6 -0.000001074 -0.000000556 -0.000000485 13 6 -0.000000342 -0.000000585 -0.000000372 14 6 -0.000000374 -0.000000213 -0.000000120 15 6 -0.000000311 0.000000243 -0.000000007 16 6 -0.000000630 0.000000489 0.000000152 17 6 -0.000000534 0.000000819 0.000000286 18 6 -0.000000120 0.000000809 0.000000365 19 6 0.000000206 0.000000447 0.000000270 20 6 0.000000141 0.000000160 0.000000116 21 6 0.000000021 -0.000000114 -0.000000042 22 6 -0.000000033 -0.000000102 -0.000000082 23 6 -0.000000290 -0.000000055 -0.000000025 24 6 0.000000192 -0.000000005 -0.000000010 25 6 0.000000558 0.000000021 0.000000131 26 6 0.000000436 0.000000013 0.000000128 27 6 0.000000795 0.000000055 0.000000177 28 6 0.000001237 0.000000120 0.000000316 29 6 0.000001353 0.000000092 0.000000324 30 6 0.000001013 0.000000091 0.000000236 31 6 0.000001615 0.000000133 0.000000367 32 1 -0.000000822 -0.000000477 -0.000000390 33 1 -0.000001331 -0.000000557 -0.000000546 34 1 -0.000000977 0.000000514 0.000000042 35 1 -0.000000050 0.000001063 0.000000512 36 1 0.000000373 -0.000000152 0.000000003 37 1 -0.000000465 -0.000000010 -0.000000090 38 1 0.000000097 -0.000000018 0.000000005 39 1 0.000000703 0.000000054 0.000000162 40 1 0.000001717 0.000000139 0.000000405 41 1 0.000001098 0.000000066 0.000000247 42 1 0.000000007 -0.000000720 -0.000000342 43 1 -0.000000472 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 135 out of a maximum of 236 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 135 DE= 4.64D-11 DEPred=-2.77D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.05131789D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08190 D81 0.09463 0.00000 0.00000 0.00003 0.00003 0.09466 D82 -3.04719 0.00000 0.00000 0.00003 0.00003 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.824312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202200 7.355369 1.467773 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848809 5.714515 5.058413 6 7 0 4.823079 6.250504 1.485234 7 7 0 4.793587 8.246662 2.542667 8 7 0 4.713247 7.233139 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395132 12 6 0 4.718891 6.055209 2.782123 13 6 0 4.478857 7.502937 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170714 16 6 0 1.292216 7.347460 3.270811 17 6 0 0.558522 8.047962 2.330412 18 6 0 0.530569 9.442689 2.312196 19 6 0 1.358806 10.109771 3.179681 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642663 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071190 6.442375 12.153583 27 6 0 0.701902 6.923082 13.395570 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718226 9.178823 12.516154 30 6 0 1.087101 8.688143 11.278262 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647504 5.110850 3.293011 34 1 0 1.282533 6.268994 3.235241 35 1 0 -0.184753 9.941794 1.667764 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583597 4.618167 9.986170 38 1 0 1.213239 5.378387 12.028469 39 1 0 0.553330 6.244531 14.222630 40 1 0 0.579279 10.239668 12.664844 41 1 0 1.240755 9.359624 10.446702 42 1 0 4.764465 8.531449 5.012100 43 1 0 5.076207 6.831554 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554879 11.565239 11.689669 11.570505 11 C 7.256603 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069510 6.342644 6.259059 26 C 4.674701 10.800075 8.419960 7.289485 7.174671 27 C 6.049220 11.969822 9.430324 8.624889 8.502013 28 C 6.750805 12.172616 9.283895 9.111701 9.004500 29 C 6.299867 11.235608 8.081772 8.380195 8.300455 30 C 4.993849 9.984202 6.884045 6.999969 6.936079 31 C 8.173381 13.478325 10.525549 10.534347 10.419829 32 H 8.281714 5.305498 5.159196 5.577371 6.049531 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055205 38 H 4.384648 10.836984 8.801004 7.132856 7.007040 39 H 6.735512 12.825411 10.453321 9.408152 9.270494 40 H 7.131293 11.588973 8.213122 9.008437 8.941281 41 H 4.941494 9.312374 5.944391 6.565592 6.533774 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245034 4.375070 6.593153 13.642997 18 C 5.412906 4.433613 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463336 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178163 10.536903 9.464317 4.064020 5.616910 39 H 13.433989 12.586098 11.606019 5.807212 3.477360 40 H 12.605830 11.144099 10.552581 4.838316 3.483999 41 H 10.139407 8.736994 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150901 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396852 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971822 10.977871 8.723329 7.906395 8.531137 30 C 10.634782 9.607634 7.385549 6.537023 7.205310 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460147 9.911741 8.189026 7.324067 8.347391 39 H 13.599877 12.176738 10.261513 9.419154 10.328398 40 H 12.340593 11.502794 9.173390 8.396887 8.898933 41 H 9.905710 9.042254 6.747595 5.921359 6.465529 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931499 9.966716 10.302768 9.698630 8.690243 27 C 10.150829 11.123113 11.367452 10.721516 9.768429 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442443 10.249570 10.209094 9.404612 8.571377 30 C 8.121501 8.986281 9.014954 8.226899 7.325932 31 C 11.740393 12.563289 12.574893 11.821206 10.999286 32 H 4.678242 4.772805 4.967119 4.919566 4.755413 33 H 4.032478 5.125720 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976640 10.080059 10.554172 10.035349 8.985729 39 H 11.031988 12.028185 12.332363 11.727557 10.764006 40 H 9.854999 10.564303 10.383394 9.518027 8.774138 41 H 7.452843 8.249852 8.165870 7.306589 6.442618 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820175 11.500740 33 H 9.647420 10.996075 11.533886 10.819149 9.446573 34 H 8.922530 10.197904 10.571142 9.742735 8.401230 35 H 11.125453 12.142496 12.048391 10.912610 9.775015 36 H 6.239735 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306942 9.453774 9.565325 8.549969 7.267210 43 H 7.827242 9.079442 9.443456 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250283 5.575898 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033142 38 H 4.568981 12.464721 9.390100 8.838486 11.407159 39 H 2.663520 14.570506 11.726213 11.011587 13.108745 40 H 2.667009 13.134242 11.431819 10.255644 11.027612 41 H 4.587230 10.723897 8.990735 7.845948 8.912953 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307554 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472452 10.382558 8.888098 43 H 3.386476 6.145433 7.774574 9.896368 9.167226 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794874 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429454181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076961174 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000025 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000086 -0.000000128 2 9 -0.000000901 0.000001084 0.000000347 3 9 0.000000501 -0.000000146 0.000000041 4 8 -0.000000808 -0.000000117 -0.000000203 5 1 -0.000000883 0.000000213 -0.000000063 6 7 -0.000001224 -0.000000503 -0.000000495 7 7 -0.000000491 -0.000000561 -0.000000377 8 7 -0.000000636 -0.000000602 -0.000000422 9 7 0.000000326 -0.000000045 0.000000014 10 7 0.000001893 0.000000175 0.000000459 11 6 -0.000000840 -0.000000487 -0.000000403 12 6 -0.000001153 -0.000000544 -0.000000485 13 6 -0.000000365 -0.000000614 -0.000000343 14 6 -0.000000344 -0.000000082 -0.000000181 15 6 -0.000000239 0.000000117 0.000000088 16 6 -0.000000632 0.000000517 0.000000098 17 6 -0.000000570 0.000000795 0.000000272 18 6 -0.000000119 0.000000799 0.000000374 19 6 0.000000211 0.000000507 0.000000262 20 6 0.000000128 0.000000184 0.000000102 21 6 0.000000002 -0.000000140 -0.000000090 22 6 -0.000000061 -0.000000058 0.000000001 23 6 -0.000000276 -0.000000016 -0.000000104 24 6 0.000000203 -0.000000031 0.000000060 25 6 0.000000550 0.000000023 0.000000119 26 6 0.000000447 0.000000013 0.000000072 27 6 0.000000774 0.000000062 0.000000186 28 6 0.000001252 0.000000092 0.000000293 29 6 0.000001372 0.000000119 0.000000327 30 6 0.000001026 0.000000056 0.000000224 31 6 0.000001593 0.000000148 0.000000396 32 1 -0.000000818 -0.000000478 -0.000000397 33 1 -0.000001341 -0.000000561 -0.000000528 34 1 -0.000000985 0.000000503 0.000000062 35 1 -0.000000067 0.000001063 0.000000511 36 1 0.000000359 -0.000000128 0.000000009 37 1 -0.000000462 -0.000000004 -0.000000102 38 1 0.000000080 -0.000000018 0.000000008 39 1 0.000000693 0.000000048 0.000000164 40 1 0.000001724 0.000000146 0.000000409 41 1 0.000001108 0.000000075 0.000000253 42 1 0.000000008 -0.000000689 -0.000000340 43 1 -0.000000457 -0.000000827 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000012 Search for a local minimum. Step number 136 out of a maximum of 236 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 136 DE= -2.73D-12 DEPred=-1.82D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.08427911D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00004 -0.00004 -3.05950 D80 0.08190 -0.00000 0.00000 -0.00004 -0.00004 0.08186 D81 0.09466 -0.00000 0.00000 -0.00004 -0.00004 0.09462 D82 -3.04717 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.512999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329646 7.763650 2 9 0 -0.202202 7.355351 1.467775 3 9 0 3.056411 10.102786 4.835385 4 8 0 2.796162 5.892594 5.092505 5 1 0 1.848819 5.714511 5.058417 6 7 0 4.823085 6.250512 1.485234 7 7 0 4.793583 8.246670 2.542666 8 7 0 4.713247 7.233148 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604482 1.395131 12 6 0 4.718897 6.055217 2.782123 13 6 0 4.478857 7.502946 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170714 16 6 0 1.292215 7.347451 3.270812 17 6 0 0.558518 8.047949 2.330413 18 6 0 0.530557 9.442675 2.312196 19 6 0 1.358791 10.109763 3.179680 20 6 0 2.142543 9.441787 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764504 5.490336 9.380836 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071149 6.442372 12.153573 27 6 0 0.701861 6.923079 13.395560 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718268 9.178828 12.516164 30 6 0 1.087142 8.688147 11.278272 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130796 0.459507 33 1 0 4.647514 5.110858 3.293012 34 1 0 1.282538 6.268985 3.235244 35 1 0 -0.184769 9.941776 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583618 4.618166 9.986173 38 1 0 1.213163 5.378380 12.028451 39 1 0 0.553255 6.244526 14.222611 40 1 0 0.579352 10.239676 12.664861 41 1 0 1.240827 9.359630 10.446719 42 1 0 4.764459 8.531460 5.012098 43 1 0 5.076210 6.831567 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259058 26 C 4.674702 10.800057 8.419962 7.289485 7.174663 27 C 6.049221 11.969805 9.430325 8.624889 8.502006 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235623 8.081768 8.380196 8.300459 30 C 4.993850 9.984218 6.884041 6.999970 6.936084 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836953 8.801010 7.132857 7.007027 39 H 6.735512 12.825385 10.453324 9.408152 9.270484 40 H 7.131294 11.588999 8.213115 9.008437 8.941290 41 H 4.941494 9.312406 5.944384 6.565593 6.533786 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310494 10.463343 9.483652 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128725 10.814239 10.111899 4.202457 3.503208 30 C 10.761177 9.499654 8.764412 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178174 10.536917 9.464333 4.064023 5.616909 39 H 13.433996 12.586107 11.606031 5.807214 3.477360 40 H 12.605822 11.144086 10.552568 4.838314 3.483999 41 H 10.139398 8.736980 8.110040 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465742 10.063798 8.150911 7.278058 8.207484 27 C 12.719249 11.381336 9.383346 8.532276 9.396847 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634777 9.607628 7.385539 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460158 9.911754 8.189046 7.324071 8.347383 39 H 13.599885 12.176748 10.261527 9.419156 10.328391 40 H 12.340584 11.502784 9.173374 8.396884 8.898939 41 H 9.905700 9.042242 6.747575 5.921355 6.465538 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931488 9.966701 10.302754 9.698621 8.690239 27 C 10.150820 11.123100 11.367438 10.721507 9.768425 28 C 10.383598 11.254673 11.328236 10.592518 9.718875 29 C 9.442451 10.249581 10.209104 9.404618 8.571379 30 C 8.121511 8.986294 9.014966 8.226906 7.325935 31 C 11.740392 12.563288 12.574890 11.821204 10.999285 32 H 4.678245 4.772808 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976622 10.080034 10.554148 10.035334 8.985722 39 H 11.031973 12.028164 12.332342 11.727544 10.764000 40 H 9.855014 10.564323 10.383413 9.518039 8.774142 41 H 7.452862 8.249877 8.165895 7.306605 6.442625 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706728 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668744 13.850003 12.820171 11.500736 33 H 9.647427 10.996081 11.533886 10.819144 9.446566 34 H 8.922519 10.197894 10.571141 9.742744 8.401240 35 H 11.125436 12.142480 12.048388 10.912622 9.775029 36 H 6.239738 7.306052 7.292040 6.200287 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306954 9.453784 9.565324 8.549956 7.267197 43 H 7.827257 9.079455 9.443456 8.635705 7.310721 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575902 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033142 38 H 4.568980 12.464731 9.390114 8.838466 11.407130 39 H 2.663520 14.570513 11.726223 11.011571 13.108719 40 H 2.667009 13.134234 11.431809 10.255659 11.027636 41 H 4.587230 10.723889 8.990723 7.845968 8.912983 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472475 10.382575 8.888077 43 H 3.386477 6.145432 7.774603 9.896388 9.167203 41 42 43 41 H 0.000000 42 H 6.529698 0.000000 43 H 6.794846 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429456201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076963206 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2671 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3224 3165. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000057 -0.000000198 2 9 -0.000000922 0.000001084 0.000000350 3 9 0.000000447 -0.000000158 -0.000000004 4 8 -0.000000826 -0.000000046 -0.000000203 5 1 -0.000000865 0.000000216 -0.000000075 6 7 -0.000001294 -0.000000501 -0.000000489 7 7 -0.000000428 -0.000000559 -0.000000340 8 7 -0.000000658 -0.000000557 -0.000000410 9 7 0.000000313 -0.000000025 0.000000082 10 7 0.000001884 0.000000178 0.000000461 11 6 -0.000000846 -0.000000534 -0.000000421 12 6 -0.000001070 -0.000000555 -0.000000490 13 6 -0.000000325 -0.000000578 -0.000000386 14 6 -0.000000382 -0.000000252 -0.000000099 15 6 -0.000000320 0.000000307 -0.000000026 16 6 -0.000000640 0.000000476 0.000000146 17 6 -0.000000537 0.000000790 0.000000284 18 6 -0.000000121 0.000000820 0.000000359 19 6 0.000000243 0.000000423 0.000000313 20 6 0.000000159 0.000000189 0.000000125 21 6 0.000000021 -0.000000107 -0.000000024 22 6 -0.000000026 -0.000000105 -0.000000105 23 6 -0.000000293 -0.000000047 -0.000000014 24 6 0.000000192 0.000000005 -0.000000010 25 6 0.000000559 0.000000025 0.000000125 26 6 0.000000435 0.000000022 0.000000138 27 6 0.000000797 0.000000061 0.000000178 28 6 0.000001238 0.000000120 0.000000307 29 6 0.000001351 0.000000081 0.000000322 30 6 0.000001006 0.000000092 0.000000249 31 6 0.000001620 0.000000128 0.000000355 32 1 -0.000000822 -0.000000475 -0.000000390 33 1 -0.000001330 -0.000000555 -0.000000548 34 1 -0.000000974 0.000000512 0.000000040 35 1 -0.000000057 0.000001070 0.000000503 36 1 0.000000376 -0.000000154 -0.000000001 37 1 -0.000000469 -0.000000018 -0.000000084 38 1 0.000000100 -0.000000023 0.000000005 39 1 0.000000705 0.000000057 0.000000160 40 1 0.000001716 0.000000134 0.000000406 41 1 0.000001096 0.000000065 0.000000249 42 1 0.000000004 -0.000000719 -0.000000341 43 1 -0.000000476 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000015 Search for a local minimum. Step number 137 out of a maximum of 236 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 137 DE= -1.27D-11 DEPred=-3.51D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.03724000D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08186 0.00000 0.00000 0.00004 0.00004 0.08190 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04721 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.042092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202200 7.355370 1.467773 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848809 5.714515 5.058413 6 7 0 4.823078 6.250504 1.485234 7 7 0 4.793587 8.246661 2.542667 8 7 0 4.713247 7.233139 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395131 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502937 4.825540 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056261 4.170714 16 6 0 1.292216 7.347461 3.270811 17 6 0 0.558523 8.047963 2.330413 18 6 0 0.530570 9.442690 2.312197 19 6 0 1.358807 10.109772 3.179682 20 6 0 2.142554 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071192 6.442376 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718224 9.178823 12.516153 30 6 0 1.087098 8.688143 11.278262 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647504 5.110849 3.293011 34 1 0 1.282532 6.268995 3.235241 35 1 0 -0.184752 9.941796 1.667765 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986169 38 1 0 1.213243 5.378388 12.028470 39 1 0 0.553334 6.244532 14.222632 40 1 0 0.579274 10.239668 12.664843 41 1 0 1.240750 9.359624 10.446700 42 1 0 4.764465 8.531448 5.012100 43 1 0 5.076207 6.831553 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402282 4.153182 4.679869 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619103 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069511 6.342644 6.259059 26 C 4.674701 10.800075 8.419960 7.289485 7.174672 27 C 6.049220 11.969822 9.430324 8.624889 8.502013 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235607 8.081773 8.380195 8.300454 30 C 4.993849 9.984200 6.884045 6.999969 6.936078 31 C 8.173381 13.478324 10.525549 10.534347 10.419829 32 H 8.281714 5.305497 5.159196 5.577371 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055205 38 H 4.384648 10.836986 8.801004 7.132856 7.007041 39 H 6.735512 12.825412 10.453321 9.408152 9.270495 40 H 7.131293 11.588970 8.213123 9.008437 8.941281 41 H 4.941494 9.312372 5.944392 6.565592 6.533773 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412905 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088806 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256654 36 H 6.175006 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178163 10.536903 9.464316 4.064020 5.616910 39 H 13.433988 12.586097 11.606019 5.807212 3.477360 40 H 12.605830 11.144100 10.552582 4.838316 3.483999 41 H 10.139407 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150901 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977871 8.723330 7.906395 8.531137 30 C 10.634783 9.607634 7.385550 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583049 5.670557 6.774476 38 H 11.460146 9.911740 8.189025 7.324066 8.347392 39 H 13.599877 12.176738 10.261512 9.419153 10.328399 40 H 12.340594 11.502795 9.173391 8.396887 8.898932 41 H 9.905710 9.042255 6.747597 5.921360 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931499 9.966716 10.302769 9.698630 8.690244 27 C 10.150829 11.123113 11.367452 10.721516 9.768430 28 C 10.383599 11.254674 11.328238 10.592520 9.718877 29 C 9.442442 10.249569 10.209093 9.404611 8.571377 30 C 8.121500 8.986280 9.014953 8.226898 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976641 10.080060 10.554173 10.035350 8.985729 39 H 11.031989 12.028186 12.332364 11.727558 10.764006 40 H 9.854998 10.564301 10.383392 9.518026 8.774137 41 H 7.452841 8.249849 8.165868 7.306587 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213446 6.550994 7.915312 35 H 5.999173 7.045128 9.116276 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820175 11.500740 33 H 9.647420 10.996075 11.533887 10.819150 9.446573 34 H 8.922531 10.197905 10.571142 9.742734 8.401229 35 H 11.125454 12.142497 12.048391 10.912609 9.775014 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565325 8.549969 7.267211 43 H 7.827242 9.079442 9.443456 8.635719 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606511 6.628861 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464720 9.390100 8.838487 11.407160 39 H 2.663520 14.570505 11.726213 11.011588 13.108746 40 H 2.667009 13.134242 11.431820 10.255642 11.027610 41 H 4.587230 10.723897 8.990736 7.845946 8.912951 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472450 10.382557 8.888099 43 H 3.386476 6.145434 7.774573 9.896367 9.167227 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429597976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077104965 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000037 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2873 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2614 602. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000090 -0.000000105 2 9 -0.000000897 0.000001084 0.000000346 3 9 0.000000515 -0.000000139 0.000000053 4 8 -0.000000801 -0.000000124 -0.000000202 5 1 -0.000000886 0.000000211 -0.000000061 6 7 -0.000001213 -0.000000501 -0.000000497 7 7 -0.000000501 -0.000000563 -0.000000386 8 7 -0.000000635 -0.000000615 -0.000000421 9 7 0.000000332 -0.000000049 -0.000000005 10 7 0.000001895 0.000000174 0.000000457 11 6 -0.000000837 -0.000000477 -0.000000404 12 6 -0.000001165 -0.000000541 -0.000000483 13 6 -0.000000374 -0.000000624 -0.000000331 14 6 -0.000000337 -0.000000043 -0.000000199 15 6 -0.000000228 0.000000070 0.000000107 16 6 -0.000000624 0.000000529 0.000000097 17 6 -0.000000575 0.000000806 0.000000269 18 6 -0.000000119 0.000000792 0.000000379 19 6 0.000000195 0.000000531 0.000000238 20 6 0.000000119 0.000000172 0.000000100 21 6 -0.000000003 -0.000000150 -0.000000102 22 6 -0.000000067 -0.000000043 0.000000018 23 6 -0.000000272 -0.000000018 -0.000000124 24 6 0.000000201 -0.000000040 0.000000075 25 6 0.000000549 0.000000022 0.000000120 26 6 0.000000450 0.000000008 0.000000058 27 6 0.000000771 0.000000061 0.000000190 28 6 0.000001254 0.000000087 0.000000293 29 6 0.000001373 0.000000131 0.000000329 30 6 0.000001030 0.000000049 0.000000217 31 6 0.000001588 0.000000152 0.000000404 32 1 -0.000000816 -0.000000479 -0.000000398 33 1 -0.000001344 -0.000000562 -0.000000523 34 1 -0.000000987 0.000000503 0.000000066 35 1 -0.000000066 0.000001060 0.000000515 36 1 0.000000357 -0.000000127 0.000000010 37 1 -0.000000461 -0.000000000 -0.000000106 38 1 0.000000076 -0.000000016 0.000000010 39 1 0.000000692 0.000000047 0.000000164 40 1 0.000001725 0.000000148 0.000000410 41 1 0.000001110 0.000000077 0.000000254 42 1 0.000000008 -0.000000688 -0.000000341 43 1 -0.000000452 -0.000000826 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000016 Search for a local minimum. Step number 138 out of a maximum of 236 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 138 DE= -9.55D-12 DEPred=-4.04D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.65123119D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08185 D81 0.09466 -0.00000 0.00000 -0.00005 -0.00005 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.174705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355346 1.467776 3 9 0 3.056408 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823087 6.250514 1.485234 7 7 0 4.793582 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604484 1.395130 12 6 0 4.718899 6.055220 2.782123 13 6 0 4.478857 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047945 2.330414 18 6 0 0.530554 9.442671 2.312197 19 6 0 1.358787 10.109760 3.179680 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071139 6.442371 12.153570 27 6 0 0.701850 6.923078 13.395557 28 6 0 0.522757 8.296411 13.582287 29 6 0 0.718278 9.178829 12.516166 30 6 0 1.087153 8.688148 11.278275 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130798 0.459506 33 1 0 4.647517 5.110861 3.293012 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184774 9.941771 1.667765 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583622 4.618165 9.986174 38 1 0 1.213143 5.378378 12.028446 39 1 0 0.553236 6.244524 14.222607 40 1 0 0.579370 10.239678 12.664865 41 1 0 1.240846 9.359632 10.446724 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076212 6.831570 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800052 8.419963 7.289485 7.174661 27 C 6.049221 11.969801 9.430326 8.624889 8.502004 28 C 6.750806 12.172614 9.283894 9.111701 9.004499 29 C 6.299868 11.235626 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836945 8.801011 7.132857 7.007023 39 H 6.735512 12.825378 10.453325 9.408152 9.270481 40 H 7.131294 11.589005 8.213113 9.008437 8.941292 41 H 4.941495 9.312414 5.944382 6.565593 6.533789 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613068 19 C 5.455850 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331307 5.868821 7.741070 14.256650 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477360 40 H 12.605820 11.144083 10.552565 4.838313 3.483999 41 H 10.139396 8.736976 8.110035 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465743 10.063800 8.150914 7.278059 8.207482 27 C 12.719250 11.381337 9.383349 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723317 7.906392 8.531141 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911758 8.189051 7.324072 8.347381 39 H 13.599887 12.176750 10.261530 9.419157 10.328389 40 H 12.340582 11.502782 9.173370 8.396883 8.898941 41 H 9.905697 9.042239 6.747570 5.921354 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351657 6.274728 25 C 7.810263 8.809567 9.052880 8.381133 7.380229 26 C 8.931485 9.966697 10.302750 9.698618 8.690238 27 C 10.150817 11.123096 11.367435 10.721504 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249584 10.209106 9.404619 8.571379 30 C 8.121514 8.986297 9.014969 8.226907 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976617 10.080028 10.554142 10.035331 8.985721 39 H 11.031969 12.028159 12.332336 11.727540 10.763998 40 H 9.855018 10.564328 10.383417 9.518041 8.774143 41 H 7.452867 8.249884 8.165901 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116274 8.855913 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533887 10.819142 9.446565 34 H 8.922516 10.197892 10.571141 9.742746 8.401242 35 H 11.125431 12.142475 12.048387 10.912625 9.775032 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565324 8.549953 7.267194 43 H 7.827261 9.079458 9.443456 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250279 5.575904 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464734 9.390117 8.838461 11.407122 39 H 2.663520 14.570514 11.726225 11.011567 13.108712 40 H 2.667009 13.134232 11.431807 10.255663 11.027641 41 H 4.587230 10.723886 8.990720 7.845973 8.912990 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210443 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472481 10.382580 8.888072 43 H 3.386477 6.145432 7.774611 9.896394 9.167198 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794839 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429401945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076908956 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2423 1996. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000089 -0.000000150 2 9 -0.000000905 0.000001110 0.000000381 3 9 0.000000348 -0.000000235 -0.000000089 4 8 -0.000000766 -0.000000070 -0.000000217 5 1 -0.000000905 0.000000243 -0.000000070 6 7 -0.000001309 -0.000000460 -0.000000435 7 7 -0.000000412 -0.000000460 -0.000000351 8 7 -0.000000669 -0.000000594 -0.000000354 9 7 0.000000243 0.000000001 0.000000358 10 7 0.000001876 0.000000185 0.000000479 11 6 -0.000000852 -0.000000625 -0.000000461 12 6 -0.000001061 -0.000000580 -0.000000580 13 6 -0.000000297 -0.000000561 -0.000000433 14 6 -0.000000355 -0.000000457 -0.000000217 15 6 -0.000000274 0.000000464 0.000000025 16 6 -0.000000739 0.000000359 0.000000053 17 6 -0.000000591 0.000000747 0.000000218 18 6 -0.000000071 0.000000958 0.000000401 19 6 0.000000292 0.000000142 0.000000391 20 6 0.000000224 0.000000508 0.000000125 21 6 0.000000051 -0.000000031 -0.000000037 22 6 -0.000000042 -0.000000283 -0.000000087 23 6 -0.000000313 0.000000109 0.000000031 24 6 0.000000185 -0.000000130 -0.000000002 25 6 0.000000584 -0.000000011 0.000000060 26 6 0.000000481 0.000000076 0.000000002 27 6 0.000000856 -0.000000163 0.000000117 28 6 0.000001261 0.000000090 0.000000220 29 6 0.000001368 0.000000196 0.000000131 30 6 0.000001011 -0.000000034 0.000000217 31 6 0.000001541 0.000000236 0.000000631 32 1 -0.000000824 -0.000000470 -0.000000373 33 1 -0.000001330 -0.000000555 -0.000000540 34 1 -0.000000967 0.000000479 0.000000045 35 1 -0.000000062 0.000001063 0.000000493 36 1 0.000000374 -0.000000032 0.000000002 37 1 -0.000000453 0.000000059 -0.000000149 38 1 0.000000115 0.000000021 0.000000036 39 1 0.000000716 0.000000053 0.000000222 40 1 0.000001678 0.000000180 0.000000434 41 1 0.000001065 0.000000077 0.000000260 42 1 0.000000003 -0.000000662 -0.000000324 43 1 -0.000000474 -0.000000854 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000065 Search for a local minimum. Step number 139 out of a maximum of 236 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 139 DE= 1.41D-11 DEPred=-6.17D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.28389108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23992 0.76008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 -0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 -0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 0.00000 2.54315 R12 2.71692 0.00000 -0.00000 0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 -0.00000 0.00000 2.91661 R19 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 -0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 0.00000 2.95467 R22 2.77491 0.00000 -0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 -0.00000 0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 -0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 -0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 -0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 -0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 -0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A3 1.78824 0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 0.00000 1.87749 A17 1.91923 0.00000 -0.00000 0.00000 -0.00000 1.91923 A18 1.92552 0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 0.00000 1.83264 A22 1.94266 0.00000 -0.00000 0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 0.00000 -0.00000 1.91503 A25 1.97124 0.00000 -0.00000 0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 0.00000 2.07333 A30 2.07571 -0.00000 -0.00000 0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 0.00000 2.13466 A32 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 -0.00000 0.00000 2.07267 A38 2.15313 0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 -0.00000 0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 -0.00000 0.00000 -0.00000 2.12395 A49 1.94739 0.00000 -0.00000 0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 -0.00000 -0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 0.00000 2.09296 A54 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 -0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 -0.00000 0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 0.00000 2.07329 A61 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 0.00000 2.09507 A65 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 -0.00000 0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 -0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 -0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 -0.00000 0.00000 -0.00000 1.74022 D21 -0.36630 0.00000 -0.00000 0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 -0.00000 0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 -0.00000 0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 -0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 -0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 -0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 -0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 -0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 -0.00000 0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 -0.00000 0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 -0.00000 0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 -0.00000 0.00000 -0.00000 1.18593 D49 2.20990 0.00000 -0.00000 0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 -0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 -0.00000 0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 -0.00000 0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 -0.00000 0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 -0.00000 0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 -0.00000 0.00000 3.02144 D69 3.02934 -0.00000 -0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 0.00000 0.09396 D72 -3.10406 0.00000 -0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 -0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 -0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00004 0.00000 0.00004 -3.05947 D80 0.08185 0.00000 0.00004 -0.00000 0.00004 0.08189 D81 0.09460 0.00000 0.00004 0.00000 0.00004 0.09465 D82 -3.04722 0.00000 0.00004 0.00000 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 -0.00000 0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.645356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230128 5.329646 7.763648 2 9 0 -0.202201 7.355365 1.467774 3 9 0 3.056422 10.102784 4.835387 4 8 0 2.796155 5.892593 5.092504 5 1 0 1.848812 5.714514 5.058415 6 7 0 4.823081 6.250506 1.485234 7 7 0 4.793586 8.246664 2.542667 8 7 0 4.713247 7.233141 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200843 15.905142 11 6 0 4.861751 7.604476 1.395131 12 6 0 4.718893 6.055211 2.782123 13 6 0 4.478857 7.502939 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292215 7.347458 3.270811 17 6 0 0.558521 8.047959 2.330413 18 6 0 0.530566 9.442686 2.312197 19 6 0 1.358803 10.109769 3.179681 20 6 0 2.142551 9.441790 4.068039 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071180 6.442375 12.153580 27 6 0 0.701892 6.923081 13.395568 28 6 0 0.522757 8.296409 13.582287 29 6 0 0.718236 9.178824 12.516156 30 6 0 1.087111 8.688144 11.278265 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130790 0.459508 33 1 0 4.647507 5.110852 3.293011 34 1 0 1.282533 6.268992 3.235242 35 1 0 -0.184757 9.941790 1.667765 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583603 4.618167 9.986171 38 1 0 1.213220 5.378385 12.028465 39 1 0 0.553312 6.244530 14.222626 40 1 0 0.579296 10.239670 12.664848 41 1 0 1.240772 9.359626 10.446706 42 1 0 4.764463 8.531452 5.012099 43 1 0 5.076208 6.831557 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565240 11.689669 11.570504 11 C 7.256604 5.070596 4.619103 4.568128 5.105821 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157134 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069511 6.342644 6.259058 26 C 4.674701 10.800070 8.419961 7.289485 7.174669 27 C 6.049220 11.969817 9.430325 8.624889 8.502011 28 C 6.750805 12.172615 9.283896 9.111701 9.004500 29 C 6.299867 11.235611 8.081772 8.380195 8.300455 30 C 4.993849 9.984205 6.884044 6.999969 6.936079 31 C 8.173381 13.478324 10.525549 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049532 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631955 37 H 2.421530 9.123839 7.666864 5.200232 5.055205 38 H 4.384648 10.836976 8.801006 7.132856 7.007036 39 H 6.735512 12.825404 10.453322 9.408152 9.270491 40 H 7.131294 11.588978 8.213121 9.008437 8.941283 41 H 4.941494 9.312381 5.944390 6.565593 6.533776 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626721 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003988 16 C 4.105922 3.687596 3.426778 5.547983 12.852852 17 C 4.704427 4.245034 4.375070 6.593153 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613071 19 C 5.455849 3.959127 4.426220 6.114043 12.849005 20 C 4.903102 3.283759 3.448181 5.019283 12.063052 21 C 5.695691 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310490 10.463338 9.483646 3.708945 4.818798 27 C 12.621117 11.673872 10.744351 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128728 10.814245 10.111905 4.202459 3.503208 30 C 10.761180 9.499660 8.764418 2.821171 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088807 3.569098 5.754417 13.085425 35 H 6.223933 5.331305 5.868821 7.741072 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688037 38 H 11.178166 10.536907 9.464321 4.064021 5.616910 39 H 13.433991 12.586100 11.606022 5.807213 3.477361 40 H 12.605828 11.144096 10.552578 4.838315 3.483999 41 H 10.139405 8.736991 8.110052 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465738 10.063793 8.150904 7.278057 8.207488 27 C 12.719245 11.381331 9.383340 8.532275 9.396850 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971820 10.977869 8.723327 7.906394 8.531138 30 C 10.634781 9.607632 7.385547 6.537022 7.205311 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777322 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460150 9.911744 8.189031 7.324068 8.347389 39 H 13.599879 12.176741 10.261516 9.419154 10.328396 40 H 12.340591 11.502792 9.173386 8.396886 8.898934 41 H 9.905707 9.042251 6.747590 5.921358 6.465531 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052882 8.381135 7.380230 26 C 8.931496 9.966712 10.302765 9.698627 8.690242 27 C 10.150826 11.123109 11.367448 10.721513 9.768428 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442445 10.249572 10.209096 9.404613 8.571378 30 C 8.121503 8.986284 9.014957 8.226900 7.325933 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678244 4.772806 4.967121 4.919566 4.755414 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976635 10.080053 10.554166 10.035345 8.985727 39 H 11.031984 12.028180 12.332357 11.727554 10.764005 40 H 9.855002 10.564307 10.383398 9.518030 8.774139 41 H 7.452847 8.249857 8.165876 7.306592 6.442620 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787501 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647422 10.996076 11.533886 10.819148 9.446571 34 H 8.922527 10.197901 10.571141 9.742737 8.401232 35 H 11.125449 12.142492 12.048390 10.912612 9.775018 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306945 9.453776 9.565325 8.549966 7.267207 43 H 7.827246 9.079446 9.443456 8.635715 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250282 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583056 10.696674 7.377576 6.956357 10.033142 38 H 4.568981 12.464724 9.390103 8.838481 11.407151 39 H 2.663520 14.570508 11.726215 11.011583 13.108738 40 H 2.667009 13.134240 11.431817 10.255647 11.027617 41 H 4.587230 10.723895 8.990732 7.845952 8.912960 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472458 10.382563 8.888093 43 H 3.386476 6.145433 7.774582 9.896373 9.167220 41 42 43 41 H 0.000000 42 H 6.529718 0.000000 43 H 6.794867 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429273273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076780275 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000086 -0.000000150 2 9 -0.000000896 0.000001092 0.000000363 3 9 0.000000572 -0.000000076 0.000000099 4 8 -0.000000813 -0.000000052 -0.000000199 5 1 -0.000000883 0.000000197 -0.000000071 6 7 -0.000001255 -0.000000499 -0.000000511 7 7 -0.000000464 -0.000000579 -0.000000377 8 7 -0.000000642 -0.000000561 -0.000000419 9 7 0.000000333 -0.000000036 -0.000000012 10 7 0.000001897 0.000000166 0.000000433 11 6 -0.000000839 -0.000000490 -0.000000395 12 6 -0.000001113 -0.000000559 -0.000000473 13 6 -0.000000376 -0.000000616 -0.000000344 14 6 -0.000000354 -0.000000092 -0.000000168 15 6 -0.000000283 0.000000069 0.000000041 16 6 -0.000000622 0.000000556 0.000000125 17 6 -0.000000522 0.000000870 0.000000308 18 6 -0.000000124 0.000000745 0.000000377 19 6 0.000000141 0.000000518 0.000000183 20 6 0.000000060 0.000000076 0.000000075 21 6 0.000000011 -0.000000146 -0.000000074 22 6 -0.000000053 -0.000000033 -0.000000021 23 6 -0.000000278 -0.000000068 -0.000000067 24 6 0.000000205 0.000000004 -0.000000010 25 6 0.000000546 0.000000018 0.000000155 26 6 0.000000432 0.000000013 0.000000115 27 6 0.000000777 0.000000059 0.000000182 28 6 0.000001249 0.000000089 0.000000296 29 6 0.000001366 0.000000115 0.000000337 30 6 0.000001027 0.000000086 0.000000222 31 6 0.000001594 0.000000154 0.000000413 32 1 -0.000000820 -0.000000478 -0.000000395 33 1 -0.000001335 -0.000000565 -0.000000533 34 1 -0.000000979 0.000000520 0.000000057 35 1 -0.000000039 0.000001053 0.000000532 36 1 0.000000364 -0.000000154 0.000000008 37 1 -0.000000465 -0.000000021 -0.000000087 38 1 0.000000078 -0.000000024 0.000000004 39 1 0.000000687 0.000000055 0.000000160 40 1 0.000001730 0.000000144 0.000000412 41 1 0.000001113 0.000000072 0.000000252 42 1 0.000000011 -0.000000711 -0.000000344 43 1 -0.000000459 -0.000000826 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000023 Search for a local minimum. Step number 140 out of a maximum of 236 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 140 DE= -4.18D-11 DEPred=-2.65D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.90086562D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74065 0.25935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 -0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 -0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 -0.00000 2.48834 R11 2.54315 0.00000 -0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 -0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 -0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 0.00000 1.95905 A9 2.01209 0.00000 -0.00000 0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13918 0.00000 -0.00000 0.00000 -0.00000 2.13918 A15 1.93469 0.00000 -0.00000 0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 -0.00000 0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 -0.00000 0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 0.00000 2.09273 A28 2.11304 0.00000 -0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 -0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 -0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 0.00000 1.94739 A50 2.10247 0.00000 -0.00000 0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10259 0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 -0.00000 0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 -0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 -0.00001 0.00000 -0.00001 -3.05948 D80 0.08189 -0.00000 -0.00001 0.00000 -0.00001 0.08188 D81 0.09465 -0.00000 -0.00001 -0.00000 -0.00001 0.09464 D82 -3.04718 -0.00000 -0.00001 -0.00000 -0.00001 -3.04719 D83 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.579455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230131 5.329646 7.763648 2 9 0 -0.202201 7.355360 1.467775 3 9 0 3.056418 10.102785 4.835386 4 8 0 2.796158 5.892593 5.092504 5 1 0 1.848815 5.714513 5.058415 6 7 0 4.823082 6.250508 1.485234 7 7 0 4.793585 8.246666 2.542666 8 7 0 4.713247 7.233144 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861751 7.604478 1.395131 12 6 0 4.718895 6.055213 2.782123 13 6 0 4.478857 7.502942 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347456 3.270811 17 6 0 0.558520 8.047955 2.330413 18 6 0 0.530563 9.442682 2.312197 19 6 0 1.358798 10.109767 3.179681 20 6 0 2.142548 9.441789 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764497 5.490336 9.380835 24 6 0 1.654690 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071168 6.442374 12.153577 27 6 0 0.701881 6.923081 13.395565 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718248 9.178826 12.516159 30 6 0 1.087122 8.688145 11.278267 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948569 8.130792 0.459507 33 1 0 4.647510 5.110854 3.293012 34 1 0 1.282535 6.268990 3.235242 35 1 0 -0.184762 9.941785 1.667766 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583607 4.618166 9.986171 38 1 0 1.213199 5.378383 12.028460 39 1 0 0.553291 6.244528 14.222621 40 1 0 0.579316 10.239672 12.664853 41 1 0 1.240792 9.359627 10.446710 42 1 0 4.764462 8.531455 5.012099 43 1 0 5.076209 6.831561 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153182 4.679870 7 N 6.506840 5.187263 3.423375 4.004129 4.627361 8 N 5.342679 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565239 11.689670 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256908 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626589 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599180 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869294 2.389976 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069511 6.342644 6.259058 26 C 4.674702 10.800064 8.419961 7.289486 7.174667 27 C 6.049220 11.969812 9.430325 8.624889 8.502009 28 C 6.750805 12.172615 9.283895 9.111701 9.004500 29 C 6.299867 11.235615 8.081770 8.380196 8.300457 30 C 4.993849 9.984209 6.884043 6.999970 6.936081 31 C 8.173381 13.478324 10.525548 10.534348 10.419829 32 H 8.281715 5.305500 5.159197 5.577371 6.049532 33 H 5.087061 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631956 37 H 2.421529 9.123838 7.666864 5.200233 5.055205 38 H 4.384648 10.836967 8.801007 7.132857 7.007033 39 H 6.735512 12.825397 10.453323 9.408152 9.270489 40 H 7.131294 11.588985 8.213118 9.008437 8.941286 41 H 4.941494 9.312390 5.944387 6.565593 6.533780 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849307 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852852 17 C 4.704428 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433614 4.861375 6.833115 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849004 20 C 4.903103 3.283760 3.448182 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310492 10.463340 9.483649 3.708946 4.818798 27 C 12.621119 11.673874 10.744353 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814243 10.111903 4.202458 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821625 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949474 4.088806 3.569098 5.754417 13.085426 35 H 6.223934 5.331306 5.868822 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688038 38 H 11.178169 10.536911 9.464325 4.064022 5.616910 39 H 13.433993 12.586103 11.606026 5.807213 3.477361 40 H 12.605826 11.144093 10.552575 4.838315 3.483999 41 H 10.139403 8.736987 8.110047 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144089 6.998101 26 C 11.465739 10.063795 8.150907 7.278057 8.207486 27 C 12.719247 11.381333 9.383343 8.532276 9.396849 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971819 10.977868 8.723324 7.906394 8.531139 30 C 10.634780 9.607631 7.385544 6.537022 7.205312 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460153 9.911748 8.189037 7.324069 8.347387 39 H 13.599882 12.176744 10.261520 9.419155 10.328394 40 H 12.340589 11.502789 9.173382 8.396885 8.898936 41 H 9.905705 9.042248 6.747585 5.921357 6.465533 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631947 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381134 7.380230 26 C 8.931493 9.966707 10.302760 9.698624 8.690241 27 C 10.150824 11.123106 11.367444 10.721510 9.768427 28 C 10.383598 11.254674 11.328236 10.592518 9.718876 29 C 9.442447 10.249575 10.209098 9.404614 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325933 31 C 11.740393 12.563288 12.574891 11.821204 10.999285 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976630 10.080046 10.554159 10.035341 8.985725 39 H 11.031980 12.028174 12.332351 11.727550 10.764002 40 H 9.855007 10.564312 10.383402 9.518032 8.774140 41 H 7.452852 8.249864 8.165882 7.306596 6.442621 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999172 7.045127 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169790 5.894542 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577477 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435283 13.668742 13.850003 12.820173 11.500738 33 H 9.647424 10.996078 11.533887 10.819147 9.446570 34 H 8.922524 10.197899 10.571141 9.742739 8.401235 35 H 11.125443 12.142487 12.048388 10.912615 9.775021 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878885 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306949 9.453779 9.565325 8.549963 7.267204 43 H 7.827251 9.079449 9.443456 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250281 5.575901 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033141 38 H 4.568981 12.464726 9.390107 8.838476 11.407143 39 H 2.663520 14.570509 11.726218 11.011579 13.108730 40 H 2.667009 13.134238 11.431814 10.255651 11.027623 41 H 4.587230 10.723893 8.990729 7.845958 8.912967 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210447 0.000000 39 H 8.304757 4.653398 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095048 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472464 10.382568 8.888087 43 H 3.386476 6.145433 7.774590 9.896379 9.167215 41 42 43 41 H 0.000000 42 H 6.529711 0.000000 43 H 6.794860 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429027731 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076534742 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000009 -0.000005 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2416 1983. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000049 -0.000000159 2 9 -0.000000930 0.000001063 0.000000321 3 9 0.000000438 -0.000000184 -0.000000005 4 8 -0.000000852 -0.000000095 -0.000000202 5 1 -0.000000843 0.000000222 -0.000000069 6 7 -0.000001251 -0.000000514 -0.000000488 7 7 -0.000000464 -0.000000558 -0.000000343 8 7 -0.000000643 -0.000000594 -0.000000423 9 7 0.000000333 -0.000000078 0.000000015 10 7 0.000001888 0.000000177 0.000000462 11 6 -0.000000843 -0.000000510 -0.000000415 12 6 -0.000001124 -0.000000539 -0.000000479 13 6 -0.000000327 -0.000000588 -0.000000358 14 6 -0.000000388 -0.000000172 -0.000000089 15 6 -0.000000259 0.000000244 0.000000046 16 6 -0.000000617 0.000000489 0.000000138 17 6 -0.000000579 0.000000716 0.000000271 18 6 -0.000000159 0.000000775 0.000000314 19 6 0.000000294 0.000000629 0.000000361 20 6 0.000000198 0.000000139 0.000000150 21 6 -0.000000013 -0.000000129 -0.000000002 22 6 -0.000000026 -0.000000043 -0.000000094 23 6 -0.000000278 -0.000000030 -0.000000088 24 6 0.000000199 0.000000028 0.000000027 25 6 0.000000553 0.000000037 0.000000120 26 6 0.000000443 0.000000024 0.000000109 27 6 0.000000779 0.000000102 0.000000201 28 6 0.000001247 0.000000110 0.000000296 29 6 0.000001355 0.000000077 0.000000346 30 6 0.000001008 0.000000073 0.000000254 31 6 0.000001623 0.000000115 0.000000318 32 1 -0.000000819 -0.000000472 -0.000000400 33 1 -0.000001336 -0.000000549 -0.000000542 34 1 -0.000000981 0.000000506 0.000000052 35 1 -0.000000091 0.000001089 0.000000479 36 1 0.000000368 -0.000000179 -0.000000005 37 1 -0.000000468 -0.000000019 -0.000000088 38 1 0.000000093 -0.000000026 0.000000007 39 1 0.000000704 0.000000058 0.000000152 40 1 0.000001720 0.000000122 0.000000403 41 1 0.000001098 0.000000064 0.000000257 42 1 0.000000002 -0.000000713 -0.000000345 43 1 -0.000000474 -0.000000816 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000020 Search for a local minimum. Step number 141 out of a maximum of 236 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 141 DE= 6.14D-11 DEPred=-2.58D-12 R=-2.38D+01 Trust test=-2.38D+01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.59051339D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05948 0.00000 0.00000 0.00002 0.00002 -3.05947 D80 0.08188 0.00000 0.00000 0.00002 0.00002 0.08190 D81 0.09464 0.00000 0.00000 0.00002 0.00002 0.09465 D82 -3.04719 0.00000 0.00000 0.00002 0.00002 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.888490D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329646 7.763647 2 9 0 -0.202200 7.355368 1.467773 3 9 0 3.056424 10.102784 4.835387 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848810 5.714515 5.058414 6 7 0 4.823080 6.250505 1.485234 7 7 0 4.793587 8.246662 2.542667 8 7 0 4.713247 7.233140 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604475 1.395132 12 6 0 4.718892 6.055209 2.782123 13 6 0 4.478857 7.502938 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170713 16 6 0 1.292216 7.347460 3.270811 17 6 0 0.558522 8.047961 2.330412 18 6 0 0.530569 9.442688 2.312196 19 6 0 1.358805 10.109771 3.179681 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071187 6.442375 12.153582 27 6 0 0.701899 6.923082 13.395570 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718230 9.178824 12.516155 30 6 0 1.087104 8.688144 11.278263 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948571 8.130788 0.459508 33 1 0 4.647505 5.110850 3.293012 34 1 0 1.282533 6.268994 3.235242 35 1 0 -0.184754 9.941793 1.667764 36 1 0 2.662075 8.883322 6.635869 37 1 0 1.583599 4.618167 9.986170 38 1 0 1.213233 5.378387 12.028467 39 1 0 0.553324 6.244531 14.222629 40 1 0 0.579284 10.239669 12.664846 41 1 0 1.240760 9.359625 10.446703 42 1 0 4.764464 8.531450 5.012100 43 1 0 5.076207 6.831555 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153182 4.679869 7 N 6.506839 5.187263 3.423374 4.004129 4.627360 8 N 5.342678 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887391 4.827540 25 C 3.984971 9.724763 7.069511 6.342644 6.259059 26 C 4.674701 10.800073 8.419960 7.289485 7.174670 27 C 6.049220 11.969820 9.430324 8.624889 8.502012 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235609 8.081772 8.380195 8.300455 30 C 4.993849 9.984203 6.884045 6.999969 6.936079 31 C 8.173381 13.478325 10.525549 10.534347 10.419829 32 H 8.281714 5.305499 5.159196 5.577371 6.049531 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200232 5.055205 38 H 4.384648 10.836982 8.801005 7.132856 7.007039 39 H 6.735512 12.825409 10.453321 9.408152 9.270493 40 H 7.131293 11.588975 8.213122 9.008437 8.941282 41 H 4.941494 9.312377 5.944391 6.565592 6.533775 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003988 16 C 4.105922 3.687596 3.426778 5.547984 12.852852 17 C 4.704427 4.245034 4.375070 6.593153 13.642997 18 C 5.412906 4.433613 4.861375 6.833117 13.613072 19 C 5.455849 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448181 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310489 10.463336 9.483645 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128728 10.814246 10.111906 4.202459 3.503208 30 C 10.761181 9.499661 8.764419 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088806 3.569098 5.754417 13.085426 35 H 6.223932 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718653 3.332259 7.688037 38 H 11.178164 10.536904 9.464317 4.064020 5.616910 39 H 13.433989 12.586098 11.606020 5.807212 3.477360 40 H 12.605830 11.144098 10.552580 4.838316 3.483999 41 H 10.139406 8.736993 8.110054 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150902 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396851 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971821 10.977870 8.723328 7.906395 8.531138 30 C 10.634782 9.607633 7.385548 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670557 6.774476 38 H 11.460148 9.911741 8.189028 7.324067 8.347391 39 H 13.599878 12.176739 10.261514 9.419154 10.328398 40 H 12.340593 11.502793 9.173389 8.396887 8.898934 41 H 9.905709 9.042253 6.747594 5.921359 6.465530 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931498 9.966714 10.302768 9.698629 8.690243 27 C 10.150828 11.123112 11.367451 10.721515 9.768429 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442444 10.249571 10.209095 9.404613 8.571378 30 C 8.121502 8.986282 9.014956 8.226900 7.325933 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678243 4.772806 4.967119 4.919566 4.755413 33 H 4.032478 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976639 10.080057 10.554170 10.035348 8.985728 39 H 11.031987 12.028184 12.332361 11.727556 10.764006 40 H 9.855001 10.564304 10.383396 9.518029 8.774139 41 H 7.452844 8.249854 8.165873 7.306591 6.442619 42 H 4.060841 5.011503 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577223 6.213446 6.550994 7.915312 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641448 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668740 13.850003 12.820175 11.500740 33 H 9.647420 10.996075 11.533886 10.819149 9.446572 34 H 8.922529 10.197903 10.571142 9.742736 8.401231 35 H 11.125452 12.142496 12.048391 10.912611 9.775017 36 H 6.239735 7.306051 7.292042 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306943 9.453774 9.565325 8.549968 7.267209 43 H 7.827243 9.079443 9.443455 8.635717 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960928 3.559167 0.000000 35 H 13.250284 5.575898 7.023544 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583056 10.696673 7.377576 6.956357 10.033142 38 H 4.568981 12.464721 9.390101 8.838484 11.407157 39 H 2.663520 14.570506 11.726213 11.011586 13.108743 40 H 2.667009 13.134242 11.431818 10.255645 11.027615 41 H 4.587230 10.723897 8.990734 7.845949 8.912956 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095052 4.776092 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472453 10.382559 8.888096 43 H 3.386476 6.145433 7.774576 9.896369 9.167224 41 42 43 41 H 0.000000 42 H 6.529722 0.000000 43 H 6.794871 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429599130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077106122 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000000087 -0.000000133 2 9 -0.000000899 0.000001092 0.000000356 3 9 0.000000488 -0.000000138 0.000000026 4 8 -0.000000784 -0.000000100 -0.000000204 5 1 -0.000000892 0.000000210 -0.000000065 6 7 -0.000001244 -0.000000498 -0.000000501 7 7 -0.000000475 -0.000000575 -0.000000381 8 7 -0.000000644 -0.000000600 -0.000000412 9 7 0.000000329 -0.000000034 0.000000006 10 7 0.000001893 0.000000174 0.000000456 11 6 -0.000000838 -0.000000476 -0.000000415 12 6 -0.000001129 -0.000000543 -0.000000473 13 6 -0.000000364 -0.000000621 -0.000000351 14 6 -0.000000341 -0.000000080 -0.000000168 15 6 -0.000000278 0.000000127 0.000000050 16 6 -0.000000631 0.000000533 0.000000110 17 6 -0.000000548 0.000000830 0.000000278 18 6 -0.000000105 0.000000790 0.000000395 19 6 0.000000180 0.000000469 0.000000227 20 6 0.000000125 0.000000180 0.000000112 21 6 0.000000011 -0.000000137 -0.000000104 22 6 -0.000000056 -0.000000059 -0.000000008 23 6 -0.000000276 -0.000000040 -0.000000088 24 6 0.000000192 -0.000000031 0.000000067 25 6 0.000000552 0.000000023 0.000000123 26 6 0.000000441 0.000000006 0.000000097 27 6 0.000000780 0.000000064 0.000000186 28 6 0.000001249 0.000000096 0.000000304 29 6 0.000001365 0.000000115 0.000000332 30 6 0.000001023 0.000000073 0.000000225 31 6 0.000001596 0.000000145 0.000000389 32 1 -0.000000818 -0.000000480 -0.000000396 33 1 -0.000001340 -0.000000565 -0.000000528 34 1 -0.000000984 0.000000507 0.000000054 35 1 -0.000000052 0.000001057 0.000000524 36 1 0.000000363 -0.000000135 0.000000009 37 1 -0.000000464 -0.000000013 -0.000000093 38 1 0.000000083 -0.000000021 0.000000007 39 1 0.000000695 0.000000048 0.000000162 40 1 0.000001724 0.000000147 0.000000407 41 1 0.000001108 0.000000076 0.000000248 42 1 0.000000008 -0.000000700 -0.000000340 43 1 -0.000000456 -0.000000829 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 142 out of a maximum of 236 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 142 Trust test= 0.00D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.12365958D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00003 -0.00003 -3.05950 D80 0.08190 -0.00000 0.00000 -0.00003 -0.00003 0.08187 D81 0.09465 -0.00000 0.00000 -0.00003 -0.00003 0.09462 D82 -3.04717 -0.00000 0.00000 -0.00003 -0.00003 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.074588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329646 7.763649 2 9 0 -0.202201 7.355354 1.467775 3 9 0 3.056413 10.102785 4.835386 4 8 0 2.796160 5.892593 5.092505 5 1 0 1.848817 5.714511 5.058416 6 7 0 4.823084 6.250511 1.485234 7 7 0 4.793584 8.246669 2.542666 8 7 0 4.713247 7.233147 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604481 1.395131 12 6 0 4.718897 6.055216 2.782123 13 6 0 4.478857 7.502945 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170714 16 6 0 1.292216 7.347453 3.270811 17 6 0 0.558518 8.047951 2.330413 18 6 0 0.530559 9.442677 2.312197 19 6 0 1.358793 10.109764 3.179681 20 6 0 2.142544 9.441788 4.068038 21 6 0 2.642662 7.810297 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071155 6.442372 12.153574 27 6 0 0.701868 6.923080 13.395562 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718261 9.178827 12.516162 30 6 0 1.087136 8.688146 11.278271 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948569 8.130795 0.459507 33 1 0 4.647513 5.110857 3.293012 34 1 0 1.282537 6.268987 3.235243 35 1 0 -0.184767 9.941779 1.667765 36 1 0 2.662069 8.883322 6.635868 37 1 0 1.583614 4.618166 9.986172 38 1 0 1.213174 5.378381 12.028454 39 1 0 0.553267 6.244527 14.222615 40 1 0 0.579340 10.239675 12.664858 41 1 0 1.240816 9.359629 10.446716 42 1 0 4.764460 8.531458 5.012098 43 1 0 5.076210 6.831565 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565238 11.689670 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105821 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259058 26 C 4.674702 10.800060 8.419962 7.289485 7.174665 27 C 6.049220 11.969808 9.430325 8.624889 8.502007 28 C 6.750805 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235621 8.081768 8.380196 8.300459 30 C 4.993850 9.984215 6.884041 6.999970 6.936084 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305501 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666864 5.200232 5.055204 38 H 4.384649 10.836958 8.801009 7.132857 7.007029 39 H 6.735512 12.825389 10.453323 9.408152 9.270486 40 H 7.131294 11.588995 8.213116 9.008437 8.941289 41 H 4.941494 9.312401 5.944385 6.565593 6.533784 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852852 17 C 4.704428 4.245035 4.375070 6.593152 13.642996 18 C 5.412908 4.433614 4.861375 6.833115 13.613070 19 C 5.455850 3.959129 4.426220 6.114043 12.849004 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310493 10.463342 9.483651 3.708946 4.818798 27 C 12.621120 11.673876 10.744355 4.846358 3.499171 28 C 13.000662 11.837047 11.031772 5.046300 2.586861 29 C 12.128725 10.814241 10.111900 4.202458 3.503208 30 C 10.761177 9.499655 8.764413 2.821170 4.821624 31 C 14.401591 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088807 3.569098 5.754417 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688039 38 H 11.178173 10.536915 9.464330 4.064023 5.616910 39 H 13.433995 12.586106 11.606029 5.807214 3.477361 40 H 12.605824 11.144088 10.552570 4.838314 3.483999 41 H 10.139400 8.736982 8.110042 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144089 6.998100 26 C 11.465741 10.063797 8.150910 7.278058 8.207485 27 C 12.719248 11.381335 9.383345 8.532276 9.396847 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971817 10.977866 8.723321 7.906393 8.531140 30 C 10.634778 9.607629 7.385540 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670557 6.774476 38 H 11.460157 9.911752 8.189043 7.324070 8.347385 39 H 13.599884 12.176746 10.261525 9.419156 10.328392 40 H 12.340585 11.502786 9.173376 8.396884 8.898938 41 H 9.905701 9.042244 6.747578 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631947 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931490 9.966703 10.302756 9.698622 8.690240 27 C 10.150821 11.123102 11.367440 10.721508 9.768425 28 C 10.383599 11.254674 11.328236 10.592518 9.718875 29 C 9.442450 10.249580 10.209102 9.404616 8.571379 30 C 8.121510 8.986292 9.014964 8.226904 7.325935 31 C 11.740393 12.563288 12.574890 11.821204 10.999285 32 H 4.678245 4.772808 4.967122 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254654 8.451325 9.125500 8.748516 7.655328 38 H 8.976625 10.080039 10.554152 10.035337 8.985723 39 H 11.031976 12.028168 12.332345 11.727546 10.764000 40 H 9.855012 10.564320 10.383409 9.518037 8.774141 41 H 7.452859 8.249873 8.165891 7.306602 6.442624 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116275 8.855914 9.879654 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435285 13.668744 13.850003 12.820172 11.500737 33 H 9.647426 10.996080 11.533886 10.819145 9.446567 34 H 8.922521 10.197896 10.571142 9.742743 8.401239 35 H 11.125438 12.142482 12.048388 10.912620 9.775027 36 H 6.239737 7.306052 7.292040 6.200287 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306953 9.453782 9.565324 8.549958 7.267199 43 H 7.827255 9.079453 9.443456 8.635707 7.310723 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559166 0.000000 35 H 13.250281 5.575902 7.023544 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583058 10.696674 7.377575 6.956357 10.033142 38 H 4.568981 12.464730 9.390112 8.838470 11.407134 39 H 2.663520 14.570512 11.726221 11.011574 13.108723 40 H 2.667009 13.134235 11.431811 10.255657 11.027632 41 H 4.587230 10.723890 8.990725 7.845965 8.912978 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521209 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472472 10.382573 8.888080 43 H 3.386477 6.145432 7.774599 9.896385 9.167207 41 42 43 41 H 0.000000 42 H 6.529702 0.000000 43 H 6.794850 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429138645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076645656 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2825. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2825. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000580 -0.000000059 -0.000000175 2 9 -0.000000920 0.000001080 0.000000344 3 9 0.000000449 -0.000000164 0.000000005 4 8 -0.000000846 -0.000000067 -0.000000201 5 1 -0.000000858 0.000000218 -0.000000074 6 7 -0.000001278 -0.000000509 -0.000000482 7 7 -0.000000439 -0.000000541 -0.000000340 8 7 -0.000000651 -0.000000566 -0.000000415 9 7 0.000000313 -0.000000057 0.000000087 10 7 0.000001886 0.000000175 0.000000456 11 6 -0.000000847 -0.000000540 -0.000000411 12 6 -0.000001091 -0.000000556 -0.000000502 13 6 -0.000000324 -0.000000574 -0.000000381 14 6 -0.000000387 -0.000000239 -0.000000089 15 6 -0.000000286 0.000000273 0.000000004 16 6 -0.000000638 0.000000474 0.000000140 17 6 -0.000000565 0.000000743 0.000000276 18 6 -0.000000149 0.000000779 0.000000323 19 6 0.000000257 0.000000561 0.000000330 20 6 0.000000200 0.000000154 0.000000153 21 6 0.000000009 -0.000000120 -0.000000015 22 6 -0.000000031 -0.000000088 -0.000000090 23 6 -0.000000291 -0.000000023 -0.000000039 24 6 0.000000199 0.000000012 -0.000000021 25 6 0.000000559 0.000000020 0.000000119 26 6 0.000000443 0.000000026 0.000000107 27 6 0.000000797 0.000000043 0.000000172 28 6 0.000001243 0.000000115 0.000000294 29 6 0.000001358 0.000000093 0.000000305 30 6 0.000001011 0.000000072 0.000000241 31 6 0.000001608 0.000000143 0.000000391 32 1 -0.000000822 -0.000000473 -0.000000391 33 1 -0.000001331 -0.000000551 -0.000000548 34 1 -0.000000975 0.000000508 0.000000046 35 1 -0.000000071 0.000001083 0.000000489 36 1 0.000000373 -0.000000151 -0.000000002 37 1 -0.000000464 0.000000000 -0.000000099 38 1 0.000000096 -0.000000014 0.000000008 39 1 0.000000703 0.000000056 0.000000164 40 1 0.000001716 0.000000137 0.000000409 41 1 0.000001096 0.000000063 0.000000256 42 1 0.000000004 -0.000000708 -0.000000342 43 1 -0.000000477 -0.000000824 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000014 Search for a local minimum. Step number 143 out of a maximum of 236 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 143 DE= 8.19D-12 DEPred=-2.07D-12 R=-3.95D+00 Trust test=-3.95D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.70202688D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08190 D81 0.09462 0.00000 0.00000 0.00003 0.00003 0.09466 D82 -3.04720 0.00000 0.00000 0.00003 0.00003 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.461007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202200 7.355369 1.467773 3 9 0 3.056424 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848809 5.714515 5.058413 6 7 0 4.823079 6.250504 1.485235 7 7 0 4.793587 8.246662 2.542667 8 7 0 4.713247 7.233139 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395132 12 6 0 4.718892 6.055209 2.782123 13 6 0 4.478857 7.502938 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170714 16 6 0 1.292216 7.347460 3.270811 17 6 0 0.558522 8.047962 2.330412 18 6 0 0.530569 9.442689 2.312196 19 6 0 1.358806 10.109771 3.179681 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642663 7.810297 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071189 6.442375 12.153582 27 6 0 0.701902 6.923082 13.395570 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718227 9.178823 12.516154 30 6 0 1.087102 8.688144 11.278262 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647505 5.110850 3.293012 34 1 0 1.282533 6.268994 3.235241 35 1 0 -0.184753 9.941794 1.667764 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583597 4.618167 9.986170 38 1 0 1.213237 5.378387 12.028468 39 1 0 0.553329 6.244531 14.222630 40 1 0 0.579280 10.239669 12.664845 41 1 0 1.240756 9.359624 10.446702 42 1 0 4.764464 8.531449 5.012100 43 1 0 5.076207 6.831555 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555285 8.505833 6.071005 4.887391 4.827540 25 C 3.984971 9.724763 7.069510 6.342644 6.259059 26 C 4.674701 10.800074 8.419960 7.289485 7.174671 27 C 6.049220 11.969821 9.430324 8.624889 8.502013 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235609 8.081772 8.380195 8.300455 30 C 4.993849 9.984202 6.884045 6.999969 6.936079 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577371 6.049530 33 H 5.087060 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200232 5.055205 38 H 4.384648 10.836983 8.801004 7.132856 7.007040 39 H 6.735512 12.825411 10.453321 9.408152 9.270494 40 H 7.131293 11.588973 8.213122 9.008437 8.941282 41 H 4.941494 9.312375 5.944391 6.565592 6.533774 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105922 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245034 4.375070 6.593153 13.642997 18 C 5.412906 4.433612 4.861375 6.833117 13.613072 19 C 5.455849 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863670 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463336 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499661 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223932 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718653 3.332259 7.688036 38 H 11.178163 10.536903 9.464317 4.064020 5.616910 39 H 13.433988 12.586097 11.606019 5.807212 3.477361 40 H 12.605830 11.144099 10.552581 4.838316 3.483999 41 H 10.139407 8.736994 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652580 5.718221 4.781010 5.730810 25 C 10.335722 9.076472 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150901 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396851 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971821 10.977871 8.723329 7.906395 8.531138 30 C 10.634782 9.607634 7.385549 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668001 7.987080 6.583048 5.670557 6.774476 38 H 11.460147 9.911740 8.189026 7.324066 8.347391 39 H 13.599877 12.176738 10.261513 9.419153 10.328398 40 H 12.340593 11.502794 9.173390 8.396887 8.898933 41 H 9.905710 9.042254 6.747595 5.921359 6.465529 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931499 9.966715 10.302768 9.698630 8.690243 27 C 10.150829 11.123113 11.367452 10.721516 9.768429 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442443 10.249570 10.209094 9.404612 8.571377 30 C 8.121502 8.986281 9.014955 8.226899 7.325933 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678242 4.772805 4.967119 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976639 10.080058 10.554171 10.035349 8.985728 39 H 11.031988 12.028185 12.332362 11.727557 10.764006 40 H 9.855000 10.564303 10.383394 9.518028 8.774138 41 H 7.452843 8.249852 8.165871 7.306589 6.442619 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577223 6.213446 6.550994 7.915312 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820175 11.500740 33 H 9.647420 10.996075 11.533886 10.819149 9.446572 34 H 8.922530 10.197904 10.571142 9.742735 8.401230 35 H 11.125453 12.142497 12.048392 10.912611 9.775016 36 H 6.239735 7.306050 7.292042 6.200292 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306942 9.453773 9.565325 8.549968 7.267210 43 H 7.827242 9.079442 9.443455 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960928 3.559168 0.000000 35 H 13.250284 5.575898 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505787 5.822961 37 H 6.583055 10.696673 7.377576 6.956357 10.033142 38 H 4.568981 12.464721 9.390100 8.838485 11.407158 39 H 2.663520 14.570505 11.726213 11.011587 13.108744 40 H 2.667009 13.134242 11.431819 10.255644 11.027614 41 H 4.587230 10.723897 8.990735 7.845948 8.912954 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210449 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307554 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472452 10.382558 8.888098 43 H 3.386476 6.145433 7.774574 9.896368 9.167225 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794873 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429688917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077195906 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2042 1736. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000093 -0.000000122 2 9 -0.000000897 0.000001090 0.000000354 3 9 0.000000498 -0.000000141 0.000000031 4 8 -0.000000778 -0.000000112 -0.000000204 5 1 -0.000000898 0.000000211 -0.000000063 6 7 -0.000001227 -0.000000495 -0.000000500 7 7 -0.000000490 -0.000000575 -0.000000389 8 7 -0.000000639 -0.000000612 -0.000000408 9 7 0.000000331 -0.000000030 -0.000000009 10 7 0.000001894 0.000000175 0.000000457 11 6 -0.000000837 -0.000000471 -0.000000413 12 6 -0.000001149 -0.000000540 -0.000000477 13 6 -0.000000373 -0.000000626 -0.000000343 14 6 -0.000000331 -0.000000055 -0.000000195 15 6 -0.000000259 0.000000110 0.000000077 16 6 -0.000000628 0.000000530 0.000000100 17 6 -0.000000559 0.000000840 0.000000269 18 6 -0.000000094 0.000000813 0.000000409 19 6 0.000000181 0.000000434 0.000000223 20 6 0.000000106 0.000000201 0.000000096 21 6 0.000000008 -0.000000142 -0.000000115 22 6 -0.000000063 -0.000000051 0.000000013 23 6 -0.000000271 -0.000000032 -0.000000105 24 6 0.000000196 -0.000000045 0.000000086 25 6 0.000000549 0.000000027 0.000000122 26 6 0.000000445 0.000000009 0.000000080 27 6 0.000000773 0.000000066 0.000000192 28 6 0.000001253 0.000000089 0.000000296 29 6 0.000001370 0.000000124 0.000000333 30 6 0.000001026 0.000000060 0.000000223 31 6 0.000001592 0.000000148 0.000000395 32 1 -0.000000817 -0.000000480 -0.000000397 33 1 -0.000001343 -0.000000566 -0.000000522 34 1 -0.000000986 0.000000503 0.000000060 35 1 -0.000000053 0.000001052 0.000000525 36 1 0.000000359 -0.000000127 0.000000011 37 1 -0.000000465 -0.000000015 -0.000000094 38 1 0.000000080 -0.000000024 0.000000009 39 1 0.000000693 0.000000047 0.000000165 40 1 0.000001724 0.000000149 0.000000410 41 1 0.000001109 0.000000079 0.000000249 42 1 0.000000007 -0.000000694 -0.000000339 43 1 -0.000000450 -0.000000829 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 Search for a local minimum. Step number 144 out of a maximum of 236 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 144 DE= -3.09D-11 DEPred=-2.46D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.95211635D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00004 -0.00004 0.08186 D81 0.09466 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04717 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.146551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329646 7.763650 2 9 0 -0.202202 7.355349 1.467775 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092505 5 1 0 1.848820 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793583 8.246671 2.542665 8 7 0 4.713247 7.233149 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861751 7.604483 1.395130 12 6 0 4.718898 6.055218 2.782123 13 6 0 4.478857 7.502947 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170714 16 6 0 1.292216 7.347451 3.270812 17 6 0 0.558517 8.047947 2.330413 18 6 0 0.530556 9.442674 2.312197 19 6 0 1.358789 10.109762 3.179680 20 6 0 2.142541 9.441787 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094262 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071145 6.442372 12.153572 27 6 0 0.701857 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718272 9.178828 12.516164 30 6 0 1.087146 8.688147 11.278273 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130797 0.459507 33 1 0 4.647516 5.110859 3.293012 34 1 0 1.282538 6.268984 3.235244 35 1 0 -0.184771 9.941774 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583619 4.618165 9.986173 38 1 0 1.213155 5.378379 12.028449 39 1 0 0.553248 6.244525 14.222610 40 1 0 0.579359 10.239677 12.664863 41 1 0 1.240835 9.359631 10.446721 42 1 0 4.764459 8.531461 5.012098 43 1 0 5.076211 6.831568 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423375 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554879 11.565237 11.689670 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800055 8.419962 7.289485 7.174663 27 C 6.049221 11.969804 9.430325 8.624889 8.502006 28 C 6.750806 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235624 8.081767 8.380196 8.300460 30 C 4.993850 9.984219 6.884040 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836950 8.801010 7.132857 7.007026 39 H 6.735512 12.825382 10.453324 9.408152 9.270483 40 H 7.131294 11.589001 8.213114 9.008437 8.941291 41 H 4.941494 9.312409 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959129 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310495 10.463344 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128724 10.814239 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085426 35 H 6.223934 5.331307 5.868822 7.741071 14.256650 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178175 10.536919 9.464334 4.064024 5.616910 39 H 13.433997 12.586109 11.606032 5.807214 3.477361 40 H 12.605822 11.144085 10.552567 4.838313 3.483999 41 H 10.139397 8.736978 8.110038 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144089 6.998100 26 C 11.465743 10.063798 8.150913 7.278058 8.207483 27 C 12.719250 11.381336 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634777 9.607627 7.385538 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774476 38 H 11.460160 9.911755 8.189048 7.324072 8.347382 39 H 13.599886 12.176749 10.261528 9.419156 10.328390 40 H 12.340583 11.502783 9.173372 8.396883 8.898940 41 H 9.905699 9.042241 6.747573 5.921355 6.465539 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931487 9.966700 10.302753 9.698619 8.690238 27 C 10.150819 11.123098 11.367437 10.721506 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740393 12.563288 12.574890 11.821203 10.999284 32 H 4.678245 4.772808 4.967123 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976620 10.080032 10.554146 10.035333 8.985722 39 H 11.031972 12.028162 12.332340 11.727542 10.763999 40 H 9.855016 10.564325 10.383414 9.518039 8.774142 41 H 7.452864 8.249880 8.165897 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213445 6.550994 7.915311 35 H 5.999172 7.045127 9.116274 8.855914 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500736 33 H 9.647428 10.996081 11.533887 10.819143 9.446566 34 H 8.922518 10.197894 10.571141 9.742745 8.401241 35 H 11.125434 12.142478 12.048387 10.912623 9.775030 36 H 6.239738 7.306052 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549955 7.267196 43 H 7.827259 9.079456 9.443456 8.635704 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464732 9.390115 8.838465 11.407127 39 H 2.663520 14.570513 11.726224 11.011570 13.108716 40 H 2.667009 13.134233 11.431809 10.255661 11.027637 41 H 4.587230 10.723888 8.990722 7.845970 8.912985 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472478 10.382577 8.888075 43 H 3.386477 6.145432 7.774606 9.896391 9.167201 41 42 43 41 H 0.000000 42 H 6.529696 0.000000 43 H 6.794843 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429140228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076647242 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3414 2617. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000060 -0.000000205 2 9 -0.000000919 0.000001087 0.000000353 3 9 0.000000435 -0.000000172 -0.000000007 4 8 -0.000000844 -0.000000052 -0.000000202 5 1 -0.000000859 0.000000218 -0.000000075 6 7 -0.000001292 -0.000000506 -0.000000479 7 7 -0.000000428 -0.000000538 -0.000000335 8 7 -0.000000656 -0.000000556 -0.000000416 9 7 0.000000306 -0.000000028 0.000000116 10 7 0.000001883 0.000000178 0.000000463 11 6 -0.000000848 -0.000000550 -0.000000413 12 6 -0.000001074 -0.000000561 -0.000000506 13 6 -0.000000318 -0.000000569 -0.000000391 14 6 -0.000000386 -0.000000284 -0.000000100 15 6 -0.000000310 0.000000329 -0.000000025 16 6 -0.000000649 0.000000463 0.000000140 17 6 -0.000000550 0.000000755 0.000000281 18 6 -0.000000128 0.000000828 0.000000345 19 6 0.000000262 0.000000427 0.000000340 20 6 0.000000185 0.000000210 0.000000133 21 6 0.000000021 -0.000000102 -0.000000014 22 6 -0.000000028 -0.000000118 -0.000000110 23 6 -0.000000299 -0.000000028 -0.000000009 24 6 0.000000193 0.000000006 -0.000000022 25 6 0.000000562 0.000000020 0.000000119 26 6 0.000000441 0.000000030 0.000000120 27 6 0.000000803 0.000000036 0.000000170 28 6 0.000001241 0.000000119 0.000000294 29 6 0.000001354 0.000000091 0.000000300 30 6 0.000001007 0.000000078 0.000000247 31 6 0.000001612 0.000000140 0.000000385 32 1 -0.000000823 -0.000000474 -0.000000388 33 1 -0.000001329 -0.000000551 -0.000000551 34 1 -0.000000973 0.000000510 0.000000043 35 1 -0.000000065 0.000001075 0.000000494 36 1 0.000000375 -0.000000143 -0.000000002 37 1 -0.000000466 -0.000000010 -0.000000091 38 1 0.000000101 -0.000000018 0.000000007 39 1 0.000000705 0.000000057 0.000000166 40 1 0.000001714 0.000000136 0.000000409 41 1 0.000001093 0.000000064 0.000000252 42 1 0.000000004 -0.000000710 -0.000000341 43 1 -0.000000479 -0.000000828 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 145 out of a maximum of 236 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 145 DE= 1.46D-11 DEPred=-4.15D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.54008080D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.902928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763646 2 9 0 -0.202200 7.355373 1.467773 3 9 0 3.056428 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092503 5 1 0 1.848808 5.714516 5.058413 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604473 1.395132 12 6 0 4.718890 6.055207 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270811 17 6 0 0.558523 8.047965 2.330412 18 6 0 0.530572 9.442691 2.312197 19 6 0 1.358809 10.109773 3.179682 20 6 0 2.142556 9.441792 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071197 6.442376 12.153585 27 6 0 0.701910 6.923082 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718219 9.178823 12.516152 30 6 0 1.087093 8.688143 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948570 8.130787 0.459508 33 1 0 4.647503 5.110848 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184750 9.941798 1.667764 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583593 4.618167 9.986169 38 1 0 1.213253 5.378389 12.028472 39 1 0 0.553344 6.244532 14.222634 40 1 0 0.579265 10.239667 12.664841 41 1 0 1.240741 9.359623 10.446698 42 1 0 4.764466 8.531447 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402282 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619103 4.568128 5.105819 12 C 5.615691 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069511 6.342644 6.259059 26 C 4.674701 10.800077 8.419960 7.289485 7.174672 27 C 6.049220 11.969824 9.430324 8.624889 8.502014 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235605 8.081773 8.380195 8.300454 30 C 4.993849 9.984198 6.884046 6.999969 6.936077 31 C 8.173381 13.478324 10.525550 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055205 38 H 4.384648 10.836989 8.801003 7.132856 7.007042 39 H 6.735512 12.825415 10.453321 9.408152 9.270496 40 H 7.131293 11.588967 8.213124 9.008437 8.941280 41 H 4.941493 9.312368 5.944393 6.565592 6.533772 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374380 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111909 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085425 35 H 6.223931 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178161 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477361 40 H 12.605832 11.144101 10.552584 4.838317 3.483999 41 H 10.139409 8.736997 8.110059 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984422 7.652581 5.718221 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150899 7.278056 8.207490 27 C 12.719243 11.381329 9.383336 8.532274 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385552 6.537023 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583049 5.670557 6.774476 38 H 11.460145 9.911738 8.189023 7.324065 8.347393 39 H 13.599876 12.176737 10.261510 9.419153 10.328400 40 H 12.340595 11.502796 9.173394 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931500 9.966718 10.302771 9.698631 8.690244 27 C 10.150830 11.123115 11.367454 10.721517 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442441 10.249568 10.209091 9.404611 8.571377 30 C 8.121499 8.986278 9.014952 8.226897 7.325932 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976643 10.080063 10.554176 10.035351 8.985730 39 H 11.031990 12.028189 12.332366 11.727559 10.764007 40 H 9.854996 10.564298 10.383390 9.518025 8.774137 41 H 7.452838 8.249846 8.165865 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533887 10.819151 9.446574 34 H 8.922532 10.197906 10.571141 9.742733 8.401227 35 H 11.125456 12.142499 12.048391 10.912607 9.775012 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549971 7.267213 43 H 7.827239 9.079440 9.443456 8.635721 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250284 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464719 9.390098 8.838489 11.407164 39 H 2.663520 14.570504 11.726211 11.011590 13.108749 40 H 2.667009 13.134243 11.431821 10.255640 11.027608 41 H 4.587230 10.723898 8.990737 7.845944 8.912947 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472447 10.382555 8.888102 43 H 3.386476 6.145434 7.774569 9.896364 9.167230 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429693269 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077200254 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000045 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 792. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000092 -0.000000085 2 9 -0.000000898 0.000001082 0.000000344 3 9 0.000000530 -0.000000125 0.000000061 4 8 -0.000000785 -0.000000123 -0.000000202 5 1 -0.000000892 0.000000210 -0.000000061 6 7 -0.000001208 -0.000000495 -0.000000507 7 7 -0.000000505 -0.000000577 -0.000000394 8 7 -0.000000635 -0.000000623 -0.000000413 9 7 0.000000337 -0.000000055 -0.000000032 10 7 0.000001898 0.000000171 0.000000451 11 6 -0.000000834 -0.000000463 -0.000000412 12 6 -0.000001170 -0.000000535 -0.000000471 13 6 -0.000000382 -0.000000636 -0.000000322 14 6 -0.000000331 -0.000000011 -0.000000211 15 6 -0.000000226 0.000000034 0.000000123 16 6 -0.000000618 0.000000542 0.000000093 17 6 -0.000000569 0.000000833 0.000000268 18 6 -0.000000116 0.000000777 0.000000388 19 6 0.000000177 0.000000548 0.000000211 20 6 0.000000098 0.000000155 0.000000095 21 6 -0.000000006 -0.000000155 -0.000000106 22 6 -0.000000068 -0.000000027 0.000000030 23 6 -0.000000265 -0.000000025 -0.000000140 24 6 0.000000203 -0.000000042 0.000000085 25 6 0.000000546 0.000000025 0.000000123 26 6 0.000000449 0.000000006 0.000000057 27 6 0.000000767 0.000000066 0.000000196 28 6 0.000001258 0.000000078 0.000000289 29 6 0.000001375 0.000000136 0.000000334 30 6 0.000001032 0.000000047 0.000000213 31 6 0.000001583 0.000000156 0.000000412 32 1 -0.000000816 -0.000000480 -0.000000400 33 1 -0.000001346 -0.000000565 -0.000000518 34 1 -0.000000989 0.000000503 0.000000066 35 1 -0.000000062 0.000001056 0.000000522 36 1 0.000000355 -0.000000134 0.000000011 37 1 -0.000000461 -0.000000003 -0.000000105 38 1 0.000000073 -0.000000017 0.000000011 39 1 0.000000690 0.000000047 0.000000164 40 1 0.000001726 0.000000150 0.000000411 41 1 0.000001111 0.000000079 0.000000254 42 1 0.000000008 -0.000000692 -0.000000341 43 1 -0.000000448 -0.000000826 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 Search for a local minimum. Step number 146 out of a maximum of 236 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 146 DE= -5.05D-11 DEPred=-5.90D-12 R= 8.55D+00 Trust test= 8.55D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.28589224D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.964077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202202 7.355344 1.467776 3 9 0 3.056406 10.102786 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058418 6 7 0 4.823088 6.250515 1.485234 7 7 0 4.793581 8.246674 2.542665 8 7 0 4.713247 7.233152 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861751 7.604486 1.395130 12 6 0 4.718900 6.055221 2.782123 13 6 0 4.478857 7.502950 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056255 4.170714 16 6 0 1.292216 7.347448 3.270812 17 6 0 0.558516 8.047943 2.330414 18 6 0 0.530552 9.442670 2.312197 19 6 0 1.358785 10.109759 3.179680 20 6 0 2.142538 9.441785 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071133 6.442370 12.153569 27 6 0 0.701845 6.923078 13.395556 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718284 9.178829 12.516167 30 6 0 1.087159 8.688148 11.278276 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130799 0.459506 33 1 0 4.647519 5.110862 3.293013 34 1 0 1.282540 6.268982 3.235244 35 1 0 -0.184776 9.941769 1.667766 36 1 0 2.662065 8.883323 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213132 5.378377 12.028444 39 1 0 0.553226 6.244523 14.222604 40 1 0 0.579381 10.239679 12.664868 41 1 0 1.240857 9.359632 10.446726 42 1 0 4.764457 8.531464 5.012097 43 1 0 5.076212 6.831572 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423375 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689670 11.570505 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800049 8.419963 7.289485 7.174660 27 C 6.049221 11.969799 9.430326 8.624889 8.502004 28 C 6.750806 12.172615 9.283893 9.111701 9.004499 29 C 6.299868 11.235629 8.081766 8.380196 8.300462 30 C 4.993850 9.984224 6.884039 6.999970 6.936087 31 C 8.173382 13.478324 10.525546 10.534348 10.419829 32 H 8.281716 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836940 8.801012 7.132857 7.007022 39 H 6.735513 12.825375 10.453325 9.408152 9.270480 40 H 7.131295 11.589009 8.213112 9.008438 8.941294 41 H 4.941495 9.312419 5.944380 6.565594 6.533791 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164164 2.849306 4.616938 12.003986 16 C 4.105923 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412909 4.433615 4.861375 6.833115 13.613068 19 C 5.455851 3.959129 4.426221 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310497 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814236 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764408 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223935 5.331307 5.868822 7.741070 14.256650 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178179 10.536923 9.464339 4.064025 5.616909 39 H 13.434000 12.586111 11.606035 5.807214 3.477361 40 H 12.605819 11.144081 10.552563 4.838313 3.484000 41 H 10.139395 8.736974 8.110033 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129102 2.573287 1.390436 21 C 5.579800 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144089 6.998100 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607625 7.385535 6.537020 7.205316 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137495 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460163 9.911759 8.189054 7.324073 8.347380 39 H 13.599889 12.176752 10.261532 9.419157 10.328388 40 H 12.340580 11.502780 9.173367 8.396882 8.898942 41 H 9.905696 9.042238 6.747567 5.921354 6.465542 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472562 5.647182 6.065108 5.450815 4.267665 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351656 6.274728 25 C 7.810263 8.809567 9.052880 8.381132 7.380229 26 C 8.931484 9.966695 10.302748 9.698616 8.690237 27 C 10.150816 11.123094 11.367433 10.721503 9.768423 28 C 10.383598 11.254673 11.328234 10.592516 9.718874 29 C 9.442455 10.249586 10.209107 9.404619 8.571380 30 C 8.121515 8.986299 9.014970 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821202 10.999284 32 H 4.678246 4.772810 4.967124 4.919570 4.755416 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976615 10.080025 10.554139 10.035328 8.985720 39 H 11.031967 12.028156 12.332334 11.727538 10.763997 40 H 9.855020 10.564331 10.383420 9.518043 8.774143 41 H 7.452870 8.249888 8.165905 7.306611 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833638 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577224 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647430 10.996083 11.533886 10.819142 9.446564 34 H 8.922515 10.197891 10.571141 9.742748 8.401244 35 H 11.125428 12.142473 12.048387 10.912626 9.775034 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453788 9.565324 8.549951 7.267192 43 H 7.827264 9.079460 9.443456 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250279 5.575905 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464735 9.390119 8.838459 11.407118 39 H 2.663520 14.570516 11.726227 11.011565 13.108708 40 H 2.667009 13.134231 11.431806 10.255665 11.027645 41 H 4.587230 10.723885 8.990718 7.845976 8.912994 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472485 10.382582 8.888069 43 H 3.386477 6.145432 7.774615 9.896397 9.167195 41 42 43 41 H 0.000000 42 H 6.529688 0.000000 43 H 6.794835 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429100271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076607290 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000056 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2464 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2995 2891. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000049 -0.000000205 2 9 -0.000000924 0.000001083 0.000000353 3 9 0.000000463 -0.000000139 0.000000016 4 8 -0.000000844 -0.000000019 -0.000000199 5 1 -0.000000865 0.000000209 -0.000000080 6 7 -0.000001311 -0.000000502 -0.000000482 7 7 -0.000000410 -0.000000545 -0.000000331 8 7 -0.000000660 -0.000000532 -0.000000410 9 7 0.000000308 -0.000000010 0.000000108 10 7 0.000001880 0.000000180 0.000000467 11 6 -0.000000850 -0.000000561 -0.000000412 12 6 -0.000001049 -0.000000568 -0.000000507 13 6 -0.000000329 -0.000000560 -0.000000396 14 6 -0.000000389 -0.000000295 -0.000000079 15 6 -0.000000325 0.000000321 -0.000000046 16 6 -0.000000639 0.000000466 0.000000169 17 6 -0.000000533 0.000000797 0.000000289 18 6 -0.000000132 0.000000807 0.000000345 19 6 0.000000227 0.000000448 0.000000305 20 6 0.000000162 0.000000148 0.000000122 21 6 0.000000030 -0.000000105 -0.000000017 22 6 -0.000000021 -0.000000126 -0.000000125 23 6 -0.000000296 -0.000000055 0.000000005 24 6 0.000000194 -0.000000002 -0.000000053 25 6 0.000000560 0.000000017 0.000000135 26 6 0.000000428 0.000000023 0.000000157 27 6 0.000000797 0.000000079 0.000000174 28 6 0.000001226 0.000000137 0.000000336 29 6 0.000001345 0.000000059 0.000000344 30 6 0.000001005 0.000000108 0.000000256 31 6 0.000001642 0.000000104 0.000000295 32 1 -0.000000824 -0.000000474 -0.000000385 33 1 -0.000001325 -0.000000553 -0.000000555 34 1 -0.000000970 0.000000515 0.000000036 35 1 -0.000000049 0.000001072 0.000000504 36 1 0.000000379 -0.000000153 -0.000000001 37 1 -0.000000468 -0.000000006 -0.000000089 38 1 0.000000102 -0.000000019 0.000000003 39 1 0.000000706 0.000000061 0.000000152 40 1 0.000001719 0.000000128 0.000000402 41 1 0.000001096 0.000000063 0.000000245 42 1 0.000000006 -0.000000723 -0.000000342 43 1 -0.000000480 -0.000000829 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 Search for a local minimum. Step number 147 out of a maximum of 236 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 147 DE= 5.87D-11 DEPred=-8.96D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.41957676D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05947 D80 0.08185 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00005 0.00005 0.09465 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.558312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.329646 7.763647 2 9 0 -0.202201 7.355364 1.467775 3 9 0 3.056421 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848813 5.714514 5.058413 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793586 8.246664 2.542666 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905142 11 6 0 4.861750 7.604477 1.395131 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478857 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292216 7.347458 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530565 9.442685 2.312197 19 6 0 1.358801 10.109769 3.179682 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642664 7.810297 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764494 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071177 6.442375 12.153580 27 6 0 0.701890 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718239 9.178825 12.516157 30 6 0 1.087113 8.688145 11.278265 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948568 8.130790 0.459507 33 1 0 4.647509 5.110852 3.293012 34 1 0 1.282535 6.268992 3.235242 35 1 0 -0.184758 9.941789 1.667765 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583601 4.618166 9.986170 38 1 0 1.213216 5.378385 12.028464 39 1 0 0.553308 6.244530 14.222625 40 1 0 0.579300 10.239671 12.664849 41 1 0 1.240776 9.359626 10.446707 42 1 0 4.764464 8.531452 5.012099 43 1 0 5.076209 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402283 4.153182 4.679868 7 N 6.506840 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747001 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290976 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428986 4.329052 24 C 2.555285 8.505832 6.071005 4.887392 4.827540 25 C 3.984971 9.724761 7.069510 6.342644 6.259059 26 C 4.674701 10.800068 8.419960 7.289485 7.174669 27 C 6.049220 11.969815 9.430324 8.624889 8.502011 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235611 8.081771 8.380195 8.300457 30 C 4.993849 9.984205 6.884043 6.999970 6.936081 31 C 8.173381 13.478323 10.525548 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016440 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123836 7.666864 5.200233 5.055205 38 H 4.384648 10.836974 8.801006 7.132857 7.007037 39 H 6.735512 12.825402 10.453322 9.408152 9.270492 40 H 7.131294 11.588979 8.213120 9.008437 8.941284 41 H 4.941494 9.312382 5.944389 6.565593 6.533778 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969373 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642995 18 C 5.412906 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289101 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814245 10.111905 4.202459 3.503208 30 C 10.761180 9.499659 8.764418 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949473 4.088805 3.569098 5.754417 13.085425 35 H 6.223932 5.331305 5.868821 7.741071 14.256652 36 H 6.175006 4.658646 4.145981 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178166 10.536908 9.464322 4.064021 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477360 40 H 12.605828 11.144095 10.552578 4.838316 3.483999 41 H 10.139404 8.736990 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635061 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573287 1.390436 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719245 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971820 10.977869 8.723327 7.906394 8.531138 30 C 10.634781 9.607632 7.385547 6.537022 7.205311 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460150 9.911745 8.189033 7.324068 8.347388 39 H 13.599880 12.176741 10.261517 9.419154 10.328396 40 H 12.340590 11.502791 9.173386 8.396886 8.898934 41 H 9.905707 9.042251 6.747590 5.921358 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600300 7.965220 7.351657 6.274728 25 C 7.810263 8.809568 9.052882 8.381134 7.380229 26 C 8.931495 9.966710 10.302763 9.698626 8.690242 27 C 10.150825 11.123108 11.367447 10.721512 9.768427 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442445 10.249572 10.209095 9.404613 8.571377 30 C 8.121504 8.986284 9.014957 8.226900 7.325932 31 C 11.740392 12.563288 12.574891 11.821205 10.999285 32 H 4.678242 4.772805 4.967119 4.919566 4.755413 33 H 4.032479 5.125721 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976634 10.080051 10.554164 10.035344 8.985726 39 H 11.031983 12.028178 12.332356 11.727552 10.764004 40 H 9.855003 10.564307 10.383398 9.518030 8.774138 41 H 7.452848 8.249858 8.165876 7.306592 6.442620 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746657 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647423 10.996077 11.533887 10.819148 9.446571 34 H 8.922526 10.197901 10.571141 9.742737 8.401232 35 H 11.125447 12.142490 12.048389 10.912612 9.775018 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267207 43 H 7.827247 9.079447 9.443456 8.635715 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575898 7.023545 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583056 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464724 9.390105 8.838480 11.407149 39 H 2.663520 14.570507 11.726216 11.011582 13.108736 40 H 2.667009 13.134239 11.431817 10.255648 11.027618 41 H 4.587230 10.723894 8.990732 7.845953 8.912961 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472459 10.382564 8.888092 43 H 3.386475 6.145435 7.774584 9.896375 9.167220 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.794866 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429606905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077113902 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2501 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3427 1152. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000580 -0.000000086 -0.000000118 2 9 -0.000000900 0.000001086 0.000000345 3 9 0.000000469 -0.000000174 0.000000010 4 8 -0.000000800 -0.000000144 -0.000000205 5 1 -0.000000877 0.000000223 -0.000000060 6 7 -0.000001211 -0.000000504 -0.000000491 7 7 -0.000000502 -0.000000563 -0.000000380 8 7 -0.000000637 -0.000000630 -0.000000417 9 7 0.000000328 -0.000000058 0.000000003 10 7 0.000001891 0.000000178 0.000000469 11 6 -0.000000837 -0.000000474 -0.000000414 12 6 -0.000001169 -0.000000533 -0.000000481 13 6 -0.000000353 -0.000000622 -0.000000341 14 6 -0.000000345 -0.000000073 -0.000000174 15 6 -0.000000234 0.000000135 0.000000097 16 6 -0.000000638 0.000000518 0.000000077 17 6 -0.000000582 0.000000756 0.000000261 18 6 -0.000000122 0.000000796 0.000000368 19 6 0.000000246 0.000000532 0.000000295 20 6 0.000000155 0.000000216 0.000000125 21 6 -0.000000006 -0.000000141 -0.000000084 22 6 -0.000000060 -0.000000046 0.000000001 23 6 -0.000000272 -0.000000002 -0.000000127 24 6 0.000000201 -0.000000033 0.000000095 25 6 0.000000551 0.000000030 0.000000104 26 6 0.000000449 0.000000010 0.000000074 27 6 0.000000769 0.000000089 0.000000196 28 6 0.000001254 0.000000091 0.000000296 29 6 0.000001370 0.000000109 0.000000339 30 6 0.000001020 0.000000057 0.000000233 31 6 0.000001601 0.000000135 0.000000360 32 1 -0.000000816 -0.000000478 -0.000000401 33 1 -0.000001346 -0.000000559 -0.000000523 34 1 -0.000000987 0.000000501 0.000000064 35 1 -0.000000081 0.000001072 0.000000501 36 1 0.000000358 -0.000000131 0.000000006 37 1 -0.000000465 -0.000000010 -0.000000099 38 1 0.000000080 -0.000000022 0.000000007 39 1 0.000000696 0.000000047 0.000000158 40 1 0.000001725 0.000000140 0.000000404 41 1 0.000001108 0.000000074 0.000000254 42 1 0.000000004 -0.000000685 -0.000000338 43 1 -0.000000455 -0.000000825 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000014 Search for a local minimum. Step number 148 out of a maximum of 236 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 148 DE= -1.23D-11 DEPred=-4.56D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.10077363D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00004 -0.00004 0.08185 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.934931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355347 1.467776 3 9 0 3.056409 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823086 6.250514 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604484 1.395130 12 6 0 4.718899 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292216 7.347450 3.270812 17 6 0 0.558516 8.047946 2.330414 18 6 0 0.530554 9.442672 2.312197 19 6 0 1.358788 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071141 6.442371 12.153571 27 6 0 0.701853 6.923079 13.395558 28 6 0 0.522757 8.296411 13.582287 29 6 0 0.718276 9.178829 12.516165 30 6 0 1.087150 8.688148 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130798 0.459506 33 1 0 4.647517 5.110860 3.293012 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184773 9.941772 1.667766 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583620 4.618165 9.986173 38 1 0 1.213148 5.378379 12.028448 39 1 0 0.553241 6.244525 14.222608 40 1 0 0.579366 10.239677 12.664864 41 1 0 1.240841 9.359631 10.446723 42 1 0 4.764459 8.531462 5.012097 43 1 0 5.076212 6.831569 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554878 11.565237 11.689669 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505831 6.071005 4.887392 4.827539 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800052 8.419963 7.289485 7.174662 27 C 6.049221 11.969801 9.430325 8.624889 8.502005 28 C 6.750806 12.172614 9.283894 9.111701 9.004500 29 C 6.299868 11.235625 8.081767 8.380196 8.300461 30 C 4.993850 9.984220 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836946 8.801011 7.132857 7.007024 39 H 6.735512 12.825379 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941292 41 H 4.941494 9.312412 5.944382 6.565593 6.533788 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613068 19 C 5.455850 3.959128 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741070 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178176 10.536920 9.464336 4.064024 5.616909 39 H 13.433998 12.586109 11.606033 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736977 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465743 10.063799 8.150914 7.278058 8.207483 27 C 12.719250 11.381337 9.383348 8.532276 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322268 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911757 8.189050 7.324072 8.347381 39 H 13.599887 12.176750 10.261529 9.419156 10.328389 40 H 12.340582 11.502782 9.173371 8.396883 8.898940 41 H 9.905698 9.042240 6.747571 5.921355 6.465540 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150817 11.123097 11.367435 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404618 8.571379 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678245 4.772808 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976618 10.080029 10.554143 10.035331 8.985721 39 H 11.031970 12.028160 12.332338 11.727541 10.763998 40 H 9.855017 10.564326 10.383416 9.518040 8.774143 41 H 7.452866 8.249882 8.165899 7.306607 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533887 10.819143 9.446566 34 H 8.922516 10.197892 10.571141 9.742745 8.401242 35 H 11.125432 12.142476 12.048387 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453786 9.565324 8.549954 7.267195 43 H 7.827261 9.079458 9.443456 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250279 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956356 10.033140 38 H 4.568980 12.464733 9.390116 8.838462 11.407124 39 H 2.663520 14.570514 11.726225 11.011568 13.108713 40 H 2.667009 13.134232 11.431808 10.255662 11.027639 41 H 4.587230 10.723887 8.990721 7.845971 8.912988 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472480 10.382579 8.888073 43 H 3.386477 6.145433 7.774609 9.896393 9.167200 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429515893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077022901 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3195 1104. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2100 397. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000000060 -0.000000182 2 9 -0.000000919 0.000001086 0.000000350 3 9 0.000000442 -0.000000161 -0.000000004 4 8 -0.000000826 -0.000000051 -0.000000202 5 1 -0.000000867 0.000000215 -0.000000076 6 7 -0.000001293 -0.000000501 -0.000000487 7 7 -0.000000429 -0.000000549 -0.000000344 8 7 -0.000000659 -0.000000566 -0.000000409 9 7 0.000000314 -0.000000037 0.000000090 10 7 0.000001886 0.000000176 0.000000457 11 6 -0.000000845 -0.000000535 -0.000000421 12 6 -0.000001073 -0.000000558 -0.000000492 13 6 -0.000000323 -0.000000581 -0.000000383 14 6 -0.000000380 -0.000000245 -0.000000103 15 6 -0.000000313 0.000000289 -0.000000017 16 6 -0.000000638 0.000000479 0.000000146 17 6 -0.000000545 0.000000787 0.000000281 18 6 -0.000000125 0.000000806 0.000000355 19 6 0.000000234 0.000000462 0.000000303 20 6 0.000000177 0.000000183 0.000000139 21 6 0.000000019 -0.000000110 -0.000000025 22 6 -0.000000028 -0.000000102 -0.000000101 23 6 -0.000000292 -0.000000038 -0.000000024 24 6 0.000000188 0.000000003 -0.000000010 25 6 0.000000561 0.000000022 0.000000120 26 6 0.000000440 0.000000023 0.000000121 27 6 0.000000803 0.000000040 0.000000173 28 6 0.000001242 0.000000115 0.000000299 29 6 0.000001353 0.000000095 0.000000302 30 6 0.000001009 0.000000079 0.000000241 31 6 0.000001608 0.000000143 0.000000392 32 1 -0.000000822 -0.000000475 -0.000000390 33 1 -0.000001331 -0.000000555 -0.000000546 34 1 -0.000000975 0.000000510 0.000000043 35 1 -0.000000057 0.000001072 0.000000502 36 1 0.000000375 -0.000000151 -0.000000002 37 1 -0.000000466 -0.000000010 -0.000000092 38 1 0.000000099 -0.000000016 0.000000009 39 1 0.000000705 0.000000055 0.000000166 40 1 0.000001714 0.000000140 0.000000408 41 1 0.000001093 0.000000065 0.000000252 42 1 0.000000005 -0.000000715 -0.000000342 43 1 -0.000000475 -0.000000828 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 149 out of a maximum of 236 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 149 DE= -7.73D-12 DEPred=-2.93D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.76827772D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.581117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202200 7.355370 1.467774 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848809 5.714516 5.058413 6 7 0 4.823078 6.250504 1.485234 7 7 0 4.793587 8.246661 2.542667 8 7 0 4.713247 7.233139 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395131 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502937 4.825540 14 6 0 2.993711 7.285383 5.184842 15 6 0 2.087089 8.056261 4.170714 16 6 0 1.292216 7.347461 3.270811 17 6 0 0.558522 8.047963 2.330413 18 6 0 0.530570 9.442690 2.312197 19 6 0 1.358807 10.109772 3.179682 20 6 0 2.142554 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071192 6.442376 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718224 9.178823 12.516153 30 6 0 1.087098 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647505 5.110849 3.293011 34 1 0 1.282533 6.268995 3.235241 35 1 0 -0.184752 9.941795 1.667765 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583595 4.618167 9.986169 38 1 0 1.213244 5.378388 12.028470 39 1 0 0.553335 6.244532 14.222632 40 1 0 0.579273 10.239668 12.664843 41 1 0 1.240750 9.359624 10.446700 42 1 0 4.764465 8.531448 5.012100 43 1 0 5.076207 6.831553 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259060 26 C 4.674701 10.800075 8.419960 7.289485 7.174672 27 C 6.049220 11.969822 9.430324 8.624889 8.502013 28 C 6.750805 12.172615 9.283896 9.111701 9.004501 29 C 6.299867 11.235607 8.081772 8.380195 8.300455 30 C 4.993849 9.984200 6.884045 6.999969 6.936079 31 C 8.173381 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055205 38 H 4.384648 10.836985 8.801004 7.132856 7.007041 39 H 6.735512 12.825412 10.453321 9.408152 9.270495 40 H 7.131293 11.588970 8.213122 9.008437 8.941281 41 H 4.941493 9.312371 5.944392 6.565592 6.533773 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412906 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111908 4.202459 3.503208 30 C 10.761181 9.499662 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256654 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178163 10.536902 9.464316 4.064020 5.616910 39 H 13.433988 12.586097 11.606019 5.807212 3.477360 40 H 12.605831 11.144100 10.552582 4.838316 3.483999 41 H 10.139407 8.736995 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063790 8.150901 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977871 8.723330 7.906395 8.531137 30 C 10.634783 9.607634 7.385550 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460146 9.911740 8.189025 7.324066 8.347392 39 H 13.599877 12.176738 10.261512 9.419153 10.328399 40 H 12.340594 11.502795 9.173392 8.396887 8.898932 41 H 9.905710 9.042255 6.747597 5.921360 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381135 7.380230 26 C 8.931499 9.966716 10.302769 9.698630 8.690243 27 C 10.150829 11.123113 11.367452 10.721516 9.768429 28 C 10.383599 11.254674 11.328238 10.592520 9.718877 29 C 9.442442 10.249569 10.209092 9.404611 8.571377 30 C 8.121500 8.986280 9.014953 8.226898 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451324 9.125499 8.748515 7.655328 38 H 8.976641 10.080060 10.554173 10.035349 8.985729 39 H 11.031989 12.028186 12.332364 11.727558 10.764006 40 H 9.854998 10.564301 10.383392 9.518026 8.774137 41 H 7.452841 8.249849 8.165868 7.306587 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820175 11.500741 33 H 9.647420 10.996075 11.533887 10.819150 9.446573 34 H 8.922531 10.197905 10.571142 9.742734 8.401229 35 H 11.125454 12.142497 12.048391 10.912609 9.775014 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565325 8.549970 7.267211 43 H 7.827241 9.079442 9.443456 8.635719 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464720 9.390099 8.838487 11.407160 39 H 2.663520 14.570505 11.726213 11.011588 13.108746 40 H 2.667009 13.134242 11.431820 10.255642 11.027610 41 H 4.587230 10.723897 8.990736 7.845946 8.912951 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472450 10.382557 8.888100 43 H 3.386475 6.145434 7.774573 9.896367 9.167228 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429604532 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077111522 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3414 2617. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000091 -0.000000100 2 9 -0.000000894 0.000001086 0.000000346 3 9 0.000000506 -0.000000148 0.000000043 4 8 -0.000000797 -0.000000135 -0.000000203 5 1 -0.000000886 0.000000213 -0.000000060 6 7 -0.000001207 -0.000000501 -0.000000499 7 7 -0.000000507 -0.000000566 -0.000000390 8 7 -0.000000632 -0.000000625 -0.000000420 9 7 0.000000336 -0.000000047 -0.000000023 10 7 0.000001895 0.000000175 0.000000462 11 6 -0.000000835 -0.000000468 -0.000000405 12 6 -0.000001175 -0.000000538 -0.000000478 13 6 -0.000000375 -0.000000630 -0.000000329 14 6 -0.000000334 -0.000000025 -0.000000203 15 6 -0.000000224 0.000000063 0.000000115 16 6 -0.000000624 0.000000536 0.000000089 17 6 -0.000000579 0.000000799 0.000000266 18 6 -0.000000115 0.000000789 0.000000382 19 6 0.000000199 0.000000535 0.000000240 20 6 0.000000126 0.000000182 0.000000108 21 6 -0.000000007 -0.000000149 -0.000000107 22 6 -0.000000067 -0.000000037 0.000000023 23 6 -0.000000268 -0.000000018 -0.000000138 24 6 0.000000201 -0.000000046 0.000000093 25 6 0.000000548 0.000000027 0.000000118 26 6 0.000000448 0.000000009 0.000000066 27 6 0.000000764 0.000000092 0.000000199 28 6 0.000001254 0.000000086 0.000000299 29 6 0.000001370 0.000000117 0.000000353 30 6 0.000001027 0.000000053 0.000000226 31 6 0.000001599 0.000000136 0.000000361 32 1 -0.000000816 -0.000000480 -0.000000399 33 1 -0.000001345 -0.000000563 -0.000000521 34 1 -0.000000988 0.000000502 0.000000068 35 1 -0.000000069 0.000001061 0.000000514 36 1 0.000000355 -0.000000128 0.000000011 37 1 -0.000000462 -0.000000006 -0.000000103 38 1 0.000000076 -0.000000020 0.000000009 39 1 0.000000693 0.000000048 0.000000158 40 1 0.000001726 0.000000142 0.000000406 41 1 0.000001110 0.000000079 0.000000251 42 1 0.000000008 -0.000000686 -0.000000341 43 1 -0.000000451 -0.000000826 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000017 Search for a local minimum. Step number 150 out of a maximum of 236 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 150 DE= 3.23D-11 DEPred=-5.58D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.10716614D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.554965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355345 1.467776 3 9 0 3.056407 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058417 6 7 0 4.823087 6.250514 1.485234 7 7 0 4.793582 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604485 1.395130 12 6 0 4.718899 6.055220 2.782123 13 6 0 4.478857 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047945 2.330414 18 6 0 0.530553 9.442671 2.312197 19 6 0 1.358787 10.109760 3.179680 20 6 0 2.142539 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764507 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071137 6.442371 12.153570 27 6 0 0.701849 6.923078 13.395557 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718280 9.178829 12.516166 30 6 0 1.087154 8.688148 11.278275 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130798 0.459506 33 1 0 4.647518 5.110861 3.293013 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184774 9.941771 1.667765 36 1 0 2.662066 8.883323 6.635868 37 1 0 1.583623 4.618165 9.986174 38 1 0 1.213141 5.378378 12.028446 39 1 0 0.553234 6.244524 14.222606 40 1 0 0.579373 10.239678 12.664866 41 1 0 1.240848 9.359632 10.446724 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076212 6.831571 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800051 8.419963 7.289485 7.174661 27 C 6.049221 11.969800 9.430325 8.624889 8.502004 28 C 6.750806 12.172615 9.283893 9.111701 9.004499 29 C 6.299868 11.235627 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884039 6.999970 6.936086 31 C 8.173382 13.478324 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836944 8.801011 7.132857 7.007023 39 H 6.735512 12.825377 10.453325 9.408152 9.270481 40 H 7.131294 11.589006 8.213113 9.008437 8.941293 41 H 4.941495 9.312415 5.944381 6.565593 6.533789 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433615 4.861375 6.833115 13.613068 19 C 5.455850 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761175 9.499652 8.764409 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868821 7.741070 14.256650 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477360 40 H 12.605820 11.144083 10.552564 4.838313 3.483999 41 H 10.139396 8.736976 8.110035 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465744 10.063800 8.150914 7.278059 8.207482 27 C 12.719250 11.381337 9.383349 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977863 8.723317 7.906392 8.531142 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460162 9.911758 8.189052 7.324072 8.347381 39 H 13.599888 12.176750 10.261531 9.419157 10.328389 40 H 12.340581 11.502781 9.173369 8.396883 8.898941 41 H 9.905697 9.042239 6.747569 5.921354 6.465541 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351657 6.274728 25 C 7.810263 8.809567 9.052880 8.381133 7.380229 26 C 8.931485 9.966697 10.302750 9.698618 8.690238 27 C 10.150817 11.123096 11.367434 10.721504 9.768423 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442454 10.249584 10.209106 9.404619 8.571380 30 C 8.121514 8.986297 9.014969 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976617 10.080027 10.554141 10.035330 8.985721 39 H 11.031969 12.028158 12.332336 11.727540 10.763998 40 H 9.855018 10.564328 10.383418 9.518042 8.774143 41 H 7.452868 8.249885 8.165902 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533886 10.819142 9.446565 34 H 8.922516 10.197892 10.571141 9.742746 8.401243 35 H 11.125431 12.142475 12.048387 10.912625 9.775033 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565324 8.549953 7.267193 43 H 7.827262 9.079459 9.443456 8.635701 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250279 5.575904 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464734 9.390117 8.838461 11.407121 39 H 2.663520 14.570515 11.726225 11.011567 13.108711 40 H 2.667009 13.134232 11.431807 10.255663 11.027642 41 H 4.587230 10.723886 8.990720 7.845973 8.912991 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472482 10.382580 8.888071 43 H 3.386477 6.145432 7.774612 9.896394 9.167197 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429407063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076914074 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000048 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2532. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2043 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2532. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2859 532. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000053 -0.000000206 2 9 -0.000000924 0.000001085 0.000000352 3 9 0.000000426 -0.000000168 -0.000000017 4 8 -0.000000833 -0.000000039 -0.000000203 5 1 -0.000000861 0.000000218 -0.000000077 6 7 -0.000001307 -0.000000501 -0.000000484 7 7 -0.000000415 -0.000000547 -0.000000332 8 7 -0.000000661 -0.000000551 -0.000000408 9 7 0.000000305 -0.000000033 0.000000116 10 7 0.000001882 0.000000178 0.000000460 11 6 -0.000000848 -0.000000551 -0.000000423 12 6 -0.000001057 -0.000000560 -0.000000496 13 6 -0.000000312 -0.000000570 -0.000000397 14 6 -0.000000391 -0.000000299 -0.000000081 15 6 -0.000000325 0.000000346 -0.000000039 16 6 -0.000000651 0.000000462 0.000000145 17 6 -0.000000539 0.000000769 0.000000283 18 6 -0.000000129 0.000000810 0.000000345 19 6 0.000000256 0.000000444 0.000000334 20 6 0.000000189 0.000000196 0.000000142 21 6 0.000000023 -0.000000097 -0.000000006 22 6 -0.000000020 -0.000000122 -0.000000123 23 6 -0.000000297 -0.000000036 -0.000000000 24 6 0.000000191 0.000000013 -0.000000030 25 6 0.000000563 0.000000022 0.000000119 26 6 0.000000437 0.000000027 0.000000138 27 6 0.000000808 0.000000038 0.000000169 28 6 0.000001238 0.000000123 0.000000301 29 6 0.000001350 0.000000084 0.000000299 30 6 0.000001003 0.000000089 0.000000249 31 6 0.000001616 0.000000137 0.000000380 32 1 -0.000000823 -0.000000474 -0.000000389 33 1 -0.000001328 -0.000000553 -0.000000552 34 1 -0.000000972 0.000000511 0.000000037 35 1 -0.000000060 0.000001077 0.000000496 36 1 0.000000378 -0.000000155 -0.000000003 37 1 -0.000000468 -0.000000013 -0.000000087 38 1 0.000000104 -0.000000019 0.000000007 39 1 0.000000707 0.000000058 0.000000164 40 1 0.000001712 0.000000136 0.000000407 41 1 0.000001091 0.000000062 0.000000251 42 1 0.000000004 -0.000000719 -0.000000341 43 1 -0.000000481 -0.000000828 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000020 Search for a local minimum. Step number 151 out of a maximum of 236 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 151 DE= -2.73D-11 DEPred=-6.55D-12 R= 4.16D+00 Trust test= 4.16D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.86919199D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05951 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00007 0.00007 0.08192 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.916412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230118 5.329646 7.763646 2 9 0 -0.202200 7.355376 1.467773 3 9 0 3.056430 10.102784 4.835389 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714517 5.058412 6 7 0 4.823076 6.250501 1.485234 7 7 0 4.793589 8.246658 2.542668 8 7 0 4.713247 7.233136 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905143 11 6 0 4.861751 7.604471 1.395132 12 6 0 4.718889 6.055206 2.782123 13 6 0 4.478857 7.502934 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347464 3.270810 17 6 0 0.558524 8.047968 2.330412 18 6 0 0.530574 9.442694 2.312196 19 6 0 1.358812 10.109775 3.179682 20 6 0 2.142558 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764487 5.490336 9.380833 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071205 6.442377 12.153587 27 6 0 0.701918 6.923083 13.395574 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718210 9.178822 12.516150 30 6 0 1.087085 8.688142 11.278258 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130785 0.459509 33 1 0 4.647501 5.110846 3.293011 34 1 0 1.282531 6.268998 3.235241 35 1 0 -0.184747 9.941801 1.667764 36 1 0 2.662080 8.883320 6.635871 37 1 0 1.583589 4.618167 9.986168 38 1 0 1.213268 5.378390 12.028476 39 1 0 0.553359 6.244534 14.222638 40 1 0 0.579250 10.239666 12.664837 41 1 0 1.240726 9.359622 10.446695 42 1 0 4.764467 8.531445 5.012101 43 1 0 5.076206 6.831549 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212067 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568127 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947242 23 C 1.690541 8.364374 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800081 8.419959 7.289485 7.174674 27 C 6.049220 11.969827 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235602 8.081774 8.380195 8.300453 30 C 4.993849 9.984195 6.884047 6.999969 6.936077 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836996 8.801002 7.132856 7.007045 39 H 6.735512 12.825421 10.453320 9.408152 9.270498 40 H 7.131293 11.588962 8.213125 9.008437 8.941278 41 H 4.941493 9.312361 5.944394 6.565592 6.533770 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814250 10.111910 4.202460 3.503208 30 C 10.761183 9.499665 8.764424 2.821173 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223930 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178159 10.536898 9.464311 4.064019 5.616910 39 H 13.433986 12.586094 11.606015 5.807212 3.477360 40 H 12.605833 11.144104 10.552587 4.838317 3.483999 41 H 10.139410 8.737000 8.110062 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984422 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063788 8.150897 7.278055 8.207491 27 C 12.719242 11.381328 9.383335 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977873 8.723333 7.906396 8.531136 30 C 10.634784 9.607636 7.385554 6.537024 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460142 9.911736 8.189019 7.324065 8.347394 39 H 13.599874 12.176735 10.261508 9.419153 10.328401 40 H 12.340597 11.502798 9.173397 8.396889 8.898931 41 H 9.905714 9.042259 6.747603 5.921361 6.465525 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380231 26 C 8.931503 9.966721 10.302774 9.698633 8.690245 27 C 10.150832 11.123118 11.367456 10.721519 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442439 10.249565 10.209090 9.404610 8.571376 30 C 8.121497 8.986276 9.014950 8.226896 7.325931 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976647 10.080068 10.554180 10.035354 8.985731 39 H 11.031994 12.028193 12.332370 11.727562 10.764008 40 H 9.854993 10.564294 10.383386 9.518023 8.774136 41 H 7.452835 8.249841 8.165861 7.306582 6.442615 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605745 5.683722 4.215656 32 H 6.483436 7.727958 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647418 10.996073 11.533886 10.819152 9.446575 34 H 8.922534 10.197908 10.571142 9.742732 8.401226 35 H 11.125460 12.142503 12.048392 10.912605 9.775010 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453770 9.565325 8.549973 7.267216 43 H 7.827236 9.079438 9.443456 8.635723 7.310741 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250284 5.575895 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464717 9.390095 8.838494 11.407169 39 H 2.663520 14.570503 11.726209 11.011593 13.108754 40 H 2.667009 13.134245 11.431823 10.255638 11.027603 41 H 4.587230 10.723900 8.990740 7.845940 8.912942 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818443 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521219 6.307552 4.943575 4.288180 0.000000 41 H 4.095057 4.776089 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472443 10.382552 8.888106 43 H 3.386475 6.145434 7.774563 9.896360 9.167234 41 42 43 41 H 0.000000 42 H 6.529735 0.000000 43 H 6.794885 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429692860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077199843 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000059 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3259 3153. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000099 -0.000000107 2 9 -0.000000893 0.000001086 0.000000342 3 9 0.000000483 -0.000000172 0.000000023 4 8 -0.000000795 -0.000000162 -0.000000205 5 1 -0.000000883 0.000000219 -0.000000056 6 7 -0.000001193 -0.000000506 -0.000000500 7 7 -0.000000521 -0.000000568 -0.000000393 8 7 -0.000000628 -0.000000642 -0.000000426 9 7 0.000000340 -0.000000070 -0.000000033 10 7 0.000001900 0.000000170 0.000000450 11 6 -0.000000834 -0.000000450 -0.000000406 12 6 -0.000001194 -0.000000530 -0.000000467 13 6 -0.000000366 -0.000000639 -0.000000325 14 6 -0.000000332 -0.000000001 -0.000000208 15 6 -0.000000218 0.000000068 0.000000126 16 6 -0.000000627 0.000000541 0.000000073 17 6 -0.000000586 0.000000777 0.000000266 18 6 -0.000000110 0.000000799 0.000000386 19 6 0.000000223 0.000000523 0.000000263 20 6 0.000000138 0.000000215 0.000000114 21 6 -0.000000015 -0.000000150 -0.000000106 22 6 -0.000000071 -0.000000016 0.000000034 23 6 -0.000000269 -0.000000005 -0.000000147 24 6 0.000000199 -0.000000023 0.000000121 25 6 0.000000548 0.000000032 0.000000109 26 6 0.000000459 0.000000014 0.000000037 27 6 0.000000773 0.000000042 0.000000194 28 6 0.000001270 0.000000068 0.000000254 29 6 0.000001379 0.000000151 0.000000302 30 6 0.000001029 0.000000029 0.000000213 31 6 0.000001562 0.000000179 0.000000471 32 1 -0.000000815 -0.000000480 -0.000000403 33 1 -0.000001348 -0.000000562 -0.000000517 34 1 -0.000000991 0.000000497 0.000000073 35 1 -0.000000079 0.000001063 0.000000509 36 1 0.000000353 -0.000000129 0.000000010 37 1 -0.000000463 -0.000000018 -0.000000099 38 1 0.000000075 -0.000000022 0.000000013 39 1 0.000000692 0.000000044 0.000000174 40 1 0.000001721 0.000000153 0.000000414 41 1 0.000001107 0.000000079 0.000000258 42 1 0.000000006 -0.000000679 -0.000000340 43 1 -0.000000449 -0.000000824 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 152 out of a maximum of 236 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 152 DE= -4.09D-12 DEPred=-9.92D-12 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.90781516D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00005 -0.00005 -3.05949 D80 0.08192 -0.00000 0.00000 -0.00005 -0.00005 0.08187 D81 0.09467 -0.00000 0.00000 -0.00005 -0.00005 0.09462 D82 -3.04715 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.931877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.329646 7.763649 2 9 0 -0.202201 7.355355 1.467774 3 9 0 3.056415 10.102785 4.835385 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713246 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604480 1.395131 12 6 0 4.718895 6.055215 2.782123 13 6 0 4.478856 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170713 16 6 0 1.292215 7.347454 3.270811 17 6 0 0.558519 8.047952 2.330413 18 6 0 0.530560 9.442678 2.312196 19 6 0 1.358795 10.109765 3.179680 20 6 0 2.142545 9.441788 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071159 6.442373 12.153575 27 6 0 0.701871 6.923080 13.395562 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718258 9.178827 12.516161 30 6 0 1.087133 8.688146 11.278270 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948570 8.130794 0.459508 33 1 0 4.647511 5.110856 3.293012 34 1 0 1.282536 6.268987 3.235243 35 1 0 -0.184765 9.941781 1.667764 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583614 4.618166 9.986173 38 1 0 1.213181 5.378382 12.028455 39 1 0 0.553273 6.244527 14.222616 40 1 0 0.579334 10.239674 12.664857 41 1 0 1.240810 9.359629 10.446715 42 1 0 4.764460 8.531457 5.012098 43 1 0 5.076209 6.831564 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342677 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212064 10 N 9.328706 14.554879 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069510 6.342644 6.259058 26 C 4.674702 10.800061 8.419962 7.289485 7.174664 27 C 6.049220 11.969810 9.430325 8.624889 8.502007 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235620 8.081769 8.380195 8.300458 30 C 4.993850 9.984215 6.884042 6.999969 6.936083 31 C 8.173381 13.478325 10.525548 10.534347 10.419828 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055204 38 H 4.384648 10.836961 8.801009 7.132856 7.007029 39 H 6.735512 12.825392 10.453323 9.408152 9.270486 40 H 7.131294 11.588993 8.213117 9.008437 8.941287 41 H 4.941494 9.312399 5.944386 6.565593 6.533783 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852852 17 C 4.704428 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861374 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401591 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085426 35 H 6.223933 5.331306 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881200 7.718652 3.332259 7.688039 38 H 11.178171 10.536914 9.464328 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477360 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671775 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465740 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723322 7.906393 8.531140 30 C 10.634778 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460156 9.911750 8.189041 7.324070 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328393 40 H 12.340586 11.502786 9.173378 8.396885 8.898938 41 H 9.905702 9.042245 6.747580 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052882 8.381134 7.380230 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721510 9.768426 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442450 10.249579 10.209102 9.404617 8.571379 30 C 8.121509 8.986291 9.014964 8.226905 7.325935 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919568 4.755415 33 H 4.032477 5.125718 6.056068 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254654 8.451326 9.125501 8.748517 7.655328 38 H 8.976627 10.080041 10.554155 10.035338 8.985724 39 H 11.031977 12.028170 12.332348 11.727547 10.764002 40 H 9.855011 10.564318 10.383409 9.518037 8.774142 41 H 7.452858 8.249872 8.165890 7.306602 6.442624 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116276 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319549 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446568 34 H 8.922522 10.197897 10.571141 9.742742 8.401238 35 H 11.125441 12.142485 12.048390 10.912620 9.775027 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565324 8.549959 7.267200 43 H 7.827253 9.079452 9.443455 8.635708 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250282 5.575902 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377574 6.956357 10.033143 38 H 4.568981 12.464729 9.390110 8.838471 11.407137 39 H 2.663520 14.570511 11.726220 11.011575 13.108726 40 H 2.667009 13.134236 11.431812 10.255655 11.027631 41 H 4.587230 10.723891 8.990726 7.845963 8.912976 42 H 10.886416 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472469 10.382571 8.888082 43 H 3.386477 6.145431 7.774596 9.896383 9.167208 41 42 43 41 H 0.000000 42 H 6.529704 0.000000 43 H 6.794852 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429425234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076932234 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3172 1108. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2416 1983. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000061 -0.000000182 2 9 -0.000000920 0.000001084 0.000000353 3 9 0.000000478 -0.000000128 0.000000026 4 8 -0.000000822 -0.000000026 -0.000000202 5 1 -0.000000873 0.000000207 -0.000000077 6 7 -0.000001302 -0.000000496 -0.000000495 7 7 -0.000000421 -0.000000557 -0.000000345 8 7 -0.000000657 -0.000000545 -0.000000407 9 7 0.000000314 -0.000000023 0.000000084 10 7 0.000001888 0.000000173 0.000000448 11 6 -0.000000846 -0.000000540 -0.000000417 12 6 -0.000001061 -0.000000563 -0.000000492 13 6 -0.000000342 -0.000000580 -0.000000381 14 6 -0.000000377 -0.000000237 -0.000000117 15 6 -0.000000317 0.000000257 -0.000000018 16 6 -0.000000632 0.000000484 0.000000160 17 6 -0.000000531 0.000000828 0.000000287 18 6 -0.000000121 0.000000805 0.000000365 19 6 0.000000198 0.000000442 0.000000265 20 6 0.000000140 0.000000151 0.000000115 21 6 0.000000025 -0.000000110 -0.000000035 22 6 -0.000000030 -0.000000106 -0.000000092 23 6 -0.000000292 -0.000000056 -0.000000009 24 6 0.000000192 -0.000000001 -0.000000032 25 6 0.000000558 0.000000017 0.000000137 26 6 0.000000437 0.000000025 0.000000123 27 6 0.000000802 0.000000030 0.000000171 28 6 0.000001241 0.000000115 0.000000298 29 6 0.000001353 0.000000101 0.000000307 30 6 0.000001014 0.000000080 0.000000235 31 6 0.000001606 0.000000148 0.000000405 32 1 -0.000000823 -0.000000476 -0.000000388 33 1 -0.000001328 -0.000000557 -0.000000548 34 1 -0.000000975 0.000000514 0.000000040 35 1 -0.000000044 0.000001062 0.000000514 36 1 0.000000375 -0.000000151 0.000000002 37 1 -0.000000465 -0.000000007 -0.000000092 38 1 0.000000098 -0.000000016 0.000000009 39 1 0.000000702 0.000000058 0.000000168 40 1 0.000001714 0.000000142 0.000000411 41 1 0.000001095 0.000000067 0.000000249 42 1 0.000000008 -0.000000722 -0.000000342 43 1 -0.000000474 -0.000000830 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000015 Search for a local minimum. Step number 153 out of a maximum of 236 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 153 DE= 8.19D-12 DEPred=-4.93D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.50196029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.236069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202200 7.355373 1.467772 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058412 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055207 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270810 17 6 0 0.558523 8.047965 2.330412 18 6 0 0.530572 9.442692 2.312196 19 6 0 1.358809 10.109773 3.179682 20 6 0 2.142555 9.441792 4.068039 21 6 0 2.642663 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071197 6.442376 12.153585 27 6 0 0.701910 6.923082 13.395572 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718219 9.178823 12.516152 30 6 0 1.087094 8.688143 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130787 0.459509 33 1 0 4.647502 5.110848 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184750 9.941798 1.667764 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213252 5.378389 12.028472 39 1 0 0.553343 6.244532 14.222634 40 1 0 0.579265 10.239667 12.664841 41 1 0 1.240742 9.359623 10.446698 42 1 0 4.764465 8.531447 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555284 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724764 7.069510 6.342644 6.259060 26 C 4.674701 10.800078 8.419959 7.289485 7.174672 27 C 6.049220 11.969825 9.430323 8.624889 8.502014 28 C 6.750805 12.172617 9.283896 9.111701 9.004501 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884046 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577371 6.049530 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836990 8.801003 7.132856 7.007043 39 H 6.735512 12.825416 10.453320 9.408152 9.270496 40 H 7.131293 11.588968 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533772 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412906 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569098 5.754418 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178161 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477361 40 H 12.605831 11.144101 10.552584 4.838317 3.483999 41 H 10.139408 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063789 8.150899 7.278056 8.207490 27 C 12.719243 11.381329 9.383336 8.532275 9.396853 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208061 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460145 9.911738 8.189023 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502796 9.173393 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600302 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931501 9.966718 10.302771 9.698632 8.690244 27 C 10.150831 11.123115 11.367454 10.721517 9.768430 28 C 10.383599 11.254675 11.328239 10.592520 9.718877 29 C 9.442442 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740394 12.563290 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976644 10.080064 10.554176 10.035352 8.985730 39 H 11.031991 12.028189 12.332367 11.727560 10.764007 40 H 9.854997 10.564299 10.383390 9.518025 8.774137 41 H 7.452839 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414461 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819150 9.446574 34 H 8.922532 10.197906 10.571142 9.742734 8.401228 35 H 11.125457 12.142500 12.048392 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549971 7.267213 43 H 7.827239 9.079440 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250284 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464719 9.390097 8.838490 11.407164 39 H 2.663520 14.570504 11.726211 11.011590 13.108749 40 H 2.667009 13.134243 11.431821 10.255641 11.027608 41 H 4.587230 10.723899 8.990737 7.845945 8.912948 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943076 2.476325 42 H 2.679642 7.083295 8.472447 10.382555 8.888102 43 H 3.386476 6.145433 7.774569 9.896364 9.167230 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429361114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076868107 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2316 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3051 2973. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000090 -0.000000122 2 9 -0.000000897 0.000001085 0.000000348 3 9 0.000000508 -0.000000145 0.000000046 4 8 -0.000000806 -0.000000125 -0.000000203 5 1 -0.000000884 0.000000213 -0.000000061 6 7 -0.000001214 -0.000000503 -0.000000495 7 7 -0.000000500 -0.000000563 -0.000000382 8 7 -0.000000631 -0.000000608 -0.000000422 9 7 0.000000330 -0.000000045 -0.000000003 10 7 0.000001893 0.000000175 0.000000461 11 6 -0.000000839 -0.000000480 -0.000000401 12 6 -0.000001165 -0.000000542 -0.000000485 13 6 -0.000000372 -0.000000619 -0.000000337 14 6 -0.000000340 -0.000000058 -0.000000191 15 6 -0.000000230 0.000000095 0.000000101 16 6 -0.000000631 0.000000525 0.000000092 17 6 -0.000000574 0.000000795 0.000000270 18 6 -0.000000117 0.000000799 0.000000378 19 6 0.000000209 0.000000509 0.000000257 20 6 0.000000120 0.000000184 0.000000097 21 6 -0.000000002 -0.000000144 -0.000000098 22 6 -0.000000064 -0.000000046 0.000000013 23 6 -0.000000273 -0.000000017 -0.000000116 24 6 0.000000205 -0.000000035 0.000000071 25 6 0.000000547 0.000000025 0.000000122 26 6 0.000000448 0.000000013 0.000000067 27 6 0.000000769 0.000000069 0.000000192 28 6 0.000001254 0.000000088 0.000000292 29 6 0.000001373 0.000000122 0.000000336 30 6 0.000001027 0.000000053 0.000000224 31 6 0.000001594 0.000000145 0.000000386 32 1 -0.000000817 -0.000000478 -0.000000398 33 1 -0.000001343 -0.000000561 -0.000000525 34 1 -0.000000986 0.000000502 0.000000065 35 1 -0.000000069 0.000001062 0.000000512 36 1 0.000000356 -0.000000127 0.000000010 37 1 -0.000000463 -0.000000007 -0.000000101 38 1 0.000000077 -0.000000021 0.000000008 39 1 0.000000692 0.000000049 0.000000162 40 1 0.000001726 0.000000144 0.000000409 41 1 0.000001110 0.000000077 0.000000253 42 1 0.000000008 -0.000000687 -0.000000340 43 1 -0.000000454 -0.000000826 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 154 out of a maximum of 236 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 154 DE= -1.14D-11 DEPred=-3.24D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.36840474D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08191 -0.00000 0.00000 -0.00005 -0.00005 0.08186 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09461 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.208264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355348 1.467775 3 9 0 3.056409 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848820 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604483 1.395130 12 6 0 4.718898 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292215 7.347450 3.270812 17 6 0 0.558517 8.047947 2.330413 18 6 0 0.530555 9.442673 2.312196 19 6 0 1.358789 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071143 6.442371 12.153571 27 6 0 0.701855 6.923079 13.395558 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718274 9.178828 12.516165 30 6 0 1.087149 8.688147 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130797 0.459507 33 1 0 4.647516 5.110860 3.293012 34 1 0 1.282538 6.268984 3.235244 35 1 0 -0.184772 9.941773 1.667765 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583621 4.618165 9.986173 38 1 0 1.213151 5.378379 12.028448 39 1 0 0.553244 6.244525 14.222609 40 1 0 0.579362 10.239677 12.664864 41 1 0 1.240838 9.359631 10.446722 42 1 0 4.764458 8.531462 5.012097 43 1 0 5.076211 6.831569 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800054 8.419963 7.289485 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235625 8.081767 8.380196 8.300460 30 C 4.993850 9.984220 6.884040 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049534 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836948 8.801011 7.132857 7.007025 39 H 6.735512 12.825381 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941291 41 H 4.941494 9.312411 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642996 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175008 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178176 10.536919 9.464335 4.064024 5.616909 39 H 13.433998 12.586109 11.606032 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736978 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150913 7.278058 8.207483 27 C 12.719250 11.381337 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322269 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460160 9.911756 8.189049 7.324072 8.347382 39 H 13.599886 12.176749 10.261529 9.419156 10.328390 40 H 12.340583 11.502783 9.173371 8.396883 8.898940 41 H 9.905698 9.042241 6.747572 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367436 10.721506 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404619 8.571380 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740393 12.563288 12.574890 11.821204 10.999285 32 H 4.678246 4.772809 4.967123 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976619 10.080031 10.554145 10.035332 8.985722 39 H 11.031971 12.028162 12.332339 11.727542 10.763999 40 H 9.855016 10.564326 10.383416 9.518041 8.774143 41 H 7.452865 8.249882 8.165899 7.306607 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996081 11.533886 10.819143 9.446565 34 H 8.922517 10.197893 10.571141 9.742745 8.401241 35 H 11.125433 12.142478 12.048388 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549954 7.267195 43 H 7.827259 9.079457 9.443455 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377574 6.956357 10.033142 38 H 4.568980 12.464732 9.390115 8.838464 11.407126 39 H 2.663520 14.570514 11.726224 11.011569 13.108715 40 H 2.667009 13.134233 11.431808 10.255661 11.027639 41 H 4.587230 10.723887 8.990721 7.845971 8.912987 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472479 10.382578 8.888074 43 H 3.386477 6.145431 7.774607 9.896391 9.167200 41 42 43 41 H 0.000000 42 H 6.529694 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429371434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076878443 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000056 -0.000000202 2 9 -0.000000926 0.000001083 0.000000351 3 9 0.000000438 -0.000000158 -0.000000009 4 8 -0.000000828 -0.000000035 -0.000000203 5 1 -0.000000864 0.000000217 -0.000000077 6 7 -0.000001306 -0.000000500 -0.000000485 7 7 -0.000000415 -0.000000551 -0.000000334 8 7 -0.000000662 -0.000000550 -0.000000404 9 7 0.000000305 -0.000000035 0.000000116 10 7 0.000001884 0.000000176 0.000000455 11 6 -0.000000848 -0.000000549 -0.000000426 12 6 -0.000001056 -0.000000559 -0.000000497 13 6 -0.000000317 -0.000000570 -0.000000395 14 6 -0.000000389 -0.000000293 -0.000000087 15 6 -0.000000325 0.000000337 -0.000000036 16 6 -0.000000647 0.000000463 0.000000149 17 6 -0.000000536 0.000000782 0.000000282 18 6 -0.000000129 0.000000813 0.000000349 19 6 0.000000250 0.000000438 0.000000325 20 6 0.000000172 0.000000188 0.000000132 21 6 0.000000024 -0.000000101 -0.000000009 22 6 -0.000000022 -0.000000116 -0.000000118 23 6 -0.000000297 -0.000000037 0.000000002 24 6 0.000000192 0.000000012 -0.000000033 25 6 0.000000562 0.000000020 0.000000123 26 6 0.000000438 0.000000029 0.000000129 27 6 0.000000808 0.000000024 0.000000166 28 6 0.000001241 0.000000118 0.000000293 29 6 0.000001354 0.000000094 0.000000290 30 6 0.000001007 0.000000082 0.000000244 31 6 0.000001608 0.000000147 0.000000406 32 1 -0.000000823 -0.000000474 -0.000000389 33 1 -0.000001328 -0.000000553 -0.000000551 34 1 -0.000000972 0.000000512 0.000000037 35 1 -0.000000058 0.000001074 0.000000499 36 1 0.000000378 -0.000000154 -0.000000003 37 1 -0.000000467 -0.000000010 -0.000000089 38 1 0.000000103 -0.000000017 0.000000008 39 1 0.000000705 0.000000058 0.000000169 40 1 0.000001712 0.000000140 0.000000411 41 1 0.000001092 0.000000063 0.000000252 42 1 0.000000004 -0.000000720 -0.000000340 43 1 -0.000000479 -0.000000829 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 155 out of a maximum of 236 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 155 DE= -6.82D-12 DEPred=-6.21D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.95726171D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05945 D80 0.08186 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09461 0.00000 0.00000 0.00006 0.00006 0.09467 D82 -3.04721 0.00000 0.00000 0.00006 0.00006 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.424704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202200 7.355375 1.467773 3 9 0 3.056429 10.102784 4.835389 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714517 5.058412 6 7 0 4.823077 6.250502 1.485234 7 7 0 4.793589 8.246659 2.542667 8 7 0 4.713247 7.233137 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055206 2.782123 13 6 0 4.478857 7.502935 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347463 3.270810 17 6 0 0.558524 8.047966 2.330412 18 6 0 0.530573 9.442693 2.312196 19 6 0 1.358811 10.109774 3.179682 20 6 0 2.142557 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630107 23 6 0 1.764488 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071201 6.442377 12.153586 27 6 0 0.701914 6.923083 13.395574 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718214 9.178822 12.516151 30 6 0 1.087089 8.688142 11.278259 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130786 0.459509 33 1 0 4.647502 5.110847 3.293011 34 1 0 1.282531 6.268997 3.235241 35 1 0 -0.184748 9.941800 1.667764 36 1 0 2.662079 8.883321 6.635870 37 1 0 1.583591 4.618167 9.986169 38 1 0 1.213261 5.378390 12.028474 39 1 0 0.553352 6.244533 14.222636 40 1 0 0.579257 10.239666 12.664839 41 1 0 1.240733 9.359622 10.446696 42 1 0 4.764466 8.531446 5.012101 43 1 0 5.076206 6.831550 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800079 8.419959 7.289485 7.174673 27 C 6.049220 11.969826 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235604 8.081774 8.380195 8.300453 30 C 4.993849 9.984196 6.884046 6.999969 6.936077 31 C 8.173381 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836993 8.801003 7.132856 7.007044 39 H 6.735512 12.825419 10.453320 9.408152 9.270497 40 H 7.131293 11.588965 8.213124 9.008437 8.941279 41 H 4.941493 9.312364 5.944393 6.565592 6.533770 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621114 11.673869 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814249 10.111909 4.202460 3.503208 30 C 10.761182 9.499664 8.764423 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178160 10.536899 9.464312 4.064019 5.616910 39 H 13.433986 12.586095 11.606016 5.807212 3.477361 40 H 12.605832 11.144103 10.552585 4.838317 3.483999 41 H 10.139409 8.736998 8.110060 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984422 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063789 8.150898 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971823 10.977873 8.723332 7.906396 8.531136 30 C 10.634784 9.607636 7.385553 6.537024 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460144 9.911737 8.189021 7.324065 8.347394 39 H 13.599875 12.176736 10.261509 9.419153 10.328400 40 H 12.340596 11.502797 9.173395 8.396888 8.898931 41 H 9.905713 9.042258 6.747601 5.921361 6.465526 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931502 9.966719 10.302772 9.698632 8.690245 27 C 10.150832 11.123116 11.367455 10.721518 9.768431 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442440 10.249567 10.209090 9.404610 8.571376 30 C 8.121498 8.986277 9.014951 8.226896 7.325931 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976645 10.080066 10.554178 10.035353 8.985730 39 H 11.031992 12.028191 12.332369 11.727561 10.764008 40 H 9.854995 10.564296 10.383388 9.518024 8.774136 41 H 7.452837 8.249844 8.165863 7.306584 6.442616 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668738 13.850003 12.820176 11.500742 33 H 9.647418 10.996073 11.533886 10.819151 9.446575 34 H 8.922533 10.197907 10.571142 9.742732 8.401227 35 H 11.125458 12.142501 12.048392 10.912606 9.775011 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453771 9.565325 8.549972 7.267214 43 H 7.827238 9.079439 9.443456 8.635722 7.310740 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960926 3.559168 0.000000 35 H 13.250284 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464718 9.390096 8.838492 11.407167 39 H 2.663520 14.570503 11.726210 11.011592 13.108752 40 H 2.667009 13.134244 11.431822 10.255639 11.027605 41 H 4.587230 10.723899 8.990738 7.845942 8.912944 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095056 4.776090 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472445 10.382553 8.888104 43 H 3.386475 6.145434 7.774566 9.896362 9.167232 41 42 43 41 H 0.000000 42 H 6.529732 0.000000 43 H 6.794882 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429511020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077018008 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000051 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2138 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000098 -0.000000093 2 9 -0.000000891 0.000001086 0.000000347 3 9 0.000000529 -0.000000134 0.000000062 4 8 -0.000000795 -0.000000136 -0.000000202 5 1 -0.000000891 0.000000209 -0.000000059 6 7 -0.000001199 -0.000000501 -0.000000499 7 7 -0.000000514 -0.000000567 -0.000000396 8 7 -0.000000629 -0.000000625 -0.000000422 9 7 0.000000339 -0.000000048 -0.000000034 10 7 0.000001898 0.000000173 0.000000455 11 6 -0.000000835 -0.000000462 -0.000000400 12 6 -0.000001182 -0.000000538 -0.000000480 13 6 -0.000000385 -0.000000633 -0.000000322 14 6 -0.000000327 0.000000001 -0.000000217 15 6 -0.000000217 0.000000028 0.000000125 16 6 -0.000000618 0.000000545 0.000000091 17 6 -0.000000579 0.000000818 0.000000268 18 6 -0.000000113 0.000000791 0.000000389 19 6 0.000000182 0.000000530 0.000000218 20 6 0.000000104 0.000000168 0.000000092 21 6 -0.000000006 -0.000000159 -0.000000119 22 6 -0.000000073 -0.000000024 0.000000038 23 6 -0.000000267 -0.000000021 -0.000000143 24 6 0.000000202 -0.000000047 0.000000094 25 6 0.000000545 0.000000024 0.000000124 26 6 0.000000450 0.000000007 0.000000051 27 6 0.000000763 0.000000073 0.000000197 28 6 0.000001258 0.000000080 0.000000290 29 6 0.000001376 0.000000134 0.000000342 30 6 0.000001033 0.000000045 0.000000216 31 6 0.000001586 0.000000151 0.000000399 32 1 -0.000000815 -0.000000480 -0.000000399 33 1 -0.000001346 -0.000000564 -0.000000518 34 1 -0.000000989 0.000000502 0.000000071 35 1 -0.000000064 0.000001056 0.000000520 36 1 0.000000353 -0.000000124 0.000000012 37 1 -0.000000461 -0.000000004 -0.000000105 38 1 0.000000072 -0.000000019 0.000000010 39 1 0.000000689 0.000000047 0.000000163 40 1 0.000001727 0.000000148 0.000000410 41 1 0.000001113 0.000000081 0.000000253 42 1 0.000000009 -0.000000684 -0.000000341 43 1 -0.000000447 -0.000000826 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 Search for a local minimum. Step number 156 out of a maximum of 236 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 156 DE= 2.68D-11 DEPred=-7.42D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.02859427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00007 -0.00007 0.08184 D81 0.09467 -0.00000 0.00000 -0.00007 -0.00007 0.09459 D82 -3.04715 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.141630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230145 5.329647 7.763651 2 9 0 -0.202202 7.355342 1.467776 3 9 0 3.056404 10.102786 4.835384 4 8 0 2.796166 5.892594 5.092506 5 1 0 1.848824 5.714508 5.058418 6 7 0 4.823088 6.250516 1.485234 7 7 0 4.793581 8.246675 2.542665 8 7 0 4.713247 7.233153 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604486 1.395130 12 6 0 4.718901 6.055222 2.782123 13 6 0 4.478857 7.502951 4.825539 14 6 0 2.993712 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170714 16 6 0 1.292215 7.347447 3.270812 17 6 0 0.558515 8.047942 2.330414 18 6 0 0.530551 9.442668 2.312197 19 6 0 1.358783 10.109758 3.179680 20 6 0 2.142537 9.441785 4.068037 21 6 0 2.642662 7.810299 6.510543 22 6 0 2.259809 7.094263 7.630109 23 6 0 1.764509 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071129 6.442370 12.153567 27 6 0 0.701840 6.923078 13.395554 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718289 9.178830 12.516168 30 6 0 1.087163 8.688149 11.278277 31 6 0 0.141118 8.796496 14.864433 32 1 0 4.948567 8.130800 0.459506 33 1 0 4.647520 5.110863 3.293013 34 1 0 1.282540 6.268981 3.235245 35 1 0 -0.184777 9.941767 1.667766 36 1 0 2.662065 8.883324 6.635867 37 1 0 1.583627 4.618165 9.986174 38 1 0 1.213124 5.378376 12.028442 39 1 0 0.553218 6.244523 14.222602 40 1 0 0.579388 10.239680 12.664870 41 1 0 1.240864 9.359633 10.446728 42 1 0 4.764457 8.531465 5.012097 43 1 0 5.076212 6.831574 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153184 4.679872 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689670 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105823 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259057 26 C 4.674702 10.800047 8.419963 7.289485 7.174659 27 C 6.049221 11.969797 9.430326 8.624889 8.502003 28 C 6.750806 12.172614 9.283893 9.111701 9.004499 29 C 6.299868 11.235630 8.081766 8.380196 8.300462 30 C 4.993850 9.984226 6.884039 6.999970 6.936087 31 C 8.173382 13.478324 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577373 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055203 38 H 4.384649 10.836937 8.801013 7.132857 7.007020 39 H 6.735513 12.825372 10.453325 9.408152 9.270479 40 H 7.131295 11.589012 8.213111 9.008437 8.941294 41 H 4.941495 9.312422 5.944380 6.565594 6.533792 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164164 2.849306 4.616938 12.003986 16 C 4.105924 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245036 4.375070 6.593152 13.642995 18 C 5.412909 4.433615 4.861375 6.833115 13.613068 19 C 5.455851 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310497 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673880 10.744359 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128722 10.814236 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949476 4.088808 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868822 7.741070 14.256649 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688042 38 H 11.178180 10.536924 9.464341 4.064025 5.616909 39 H 13.434000 12.586112 11.606036 5.807214 3.477361 40 H 12.605819 11.144080 10.552561 4.838312 3.484000 41 H 10.139394 8.736973 8.110032 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694703 3.549090 2.561728 1.394291 17 C 4.425974 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579800 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465745 10.063801 8.150917 7.278059 8.207481 27 C 12.719251 11.381339 9.383351 8.532277 9.396844 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977862 8.723315 7.906392 8.531142 30 C 10.634774 9.607625 7.385533 6.537020 7.205317 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987079 6.583046 5.670556 6.774475 38 H 11.460164 9.911761 8.189056 7.324073 8.347379 39 H 13.599889 12.176753 10.261534 9.419157 10.328387 40 H 12.340579 11.502779 9.173366 8.396882 8.898942 41 H 9.905695 9.042237 6.747565 5.921353 6.465543 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975113 4.246235 2.979548 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381132 7.380229 26 C 8.931483 9.966694 10.302747 9.698616 8.690237 27 C 10.150815 11.123093 11.367431 10.721502 9.768423 28 C 10.383598 11.254673 11.328234 10.592516 9.718874 29 C 9.442456 10.249587 10.209108 9.404620 8.571380 30 C 8.121516 8.986300 9.014972 8.226909 7.325937 31 C 11.740392 12.563287 12.574889 11.821202 10.999284 32 H 4.678246 4.772810 4.967125 4.919570 4.755416 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976613 10.080022 10.554137 10.035327 8.985719 39 H 11.031965 12.028154 12.332332 11.727537 10.763996 40 H 9.855022 10.564333 10.383422 9.518044 8.774144 41 H 7.452872 8.249890 8.165907 7.306613 6.442629 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833638 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169787 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647430 10.996084 11.533886 10.819141 9.446563 34 H 8.922513 10.197890 10.571141 9.742748 8.401245 35 H 11.125427 12.142471 12.048386 10.912628 9.775036 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306961 9.453789 9.565324 8.549950 7.267190 43 H 7.827265 9.079461 9.443456 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250279 5.575905 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505786 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033141 38 H 4.568980 12.464736 9.390120 8.838457 11.407115 39 H 2.663520 14.570516 11.726228 11.011564 13.108706 40 H 2.667009 13.134230 11.431805 10.255667 11.027647 41 H 4.587230 10.723884 8.990717 7.845978 8.912997 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472487 10.382584 8.888067 43 H 3.386477 6.145431 7.774618 9.896399 9.167192 41 42 43 41 H 0.000000 42 H 6.529685 0.000000 43 H 6.794832 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429239679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076746696 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000063 -0.000036 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000047 -0.000000198 2 9 -0.000000927 0.000001084 0.000000356 3 9 0.000000465 -0.000000130 0.000000015 4 8 -0.000000833 -0.000000005 -0.000000200 5 1 -0.000000867 0.000000210 -0.000000082 6 7 -0.000001321 -0.000000495 -0.000000483 7 7 -0.000000400 -0.000000548 -0.000000330 8 7 -0.000000665 -0.000000529 -0.000000399 9 7 0.000000301 -0.000000009 0.000000125 10 7 0.000001878 0.000000181 0.000000468 11 6 -0.000000850 -0.000000569 -0.000000422 12 6 -0.000001035 -0.000000569 -0.000000510 13 6 -0.000000327 -0.000000559 -0.000000399 14 6 -0.000000391 -0.000000319 -0.000000080 15 6 -0.000000333 0.000000331 -0.000000051 16 6 -0.000000644 0.000000459 0.000000168 17 6 -0.000000528 0.000000807 0.000000284 18 6 -0.000000133 0.000000804 0.000000345 19 6 0.000000223 0.000000445 0.000000300 20 6 0.000000158 0.000000149 0.000000124 21 6 0.000000034 -0.000000100 -0.000000010 22 6 -0.000000017 -0.000000138 -0.000000130 23 6 -0.000000296 -0.000000053 0.000000015 24 6 0.000000194 -0.000000008 -0.000000065 25 6 0.000000561 0.000000014 0.000000134 26 6 0.000000427 0.000000023 0.000000161 27 6 0.000000799 0.000000076 0.000000171 28 6 0.000001224 0.000000139 0.000000341 29 6 0.000001344 0.000000058 0.000000343 30 6 0.000001005 0.000000109 0.000000256 31 6 0.000001645 0.000000102 0.000000291 32 1 -0.000000825 -0.000000474 -0.000000385 33 1 -0.000001325 -0.000000554 -0.000000556 34 1 -0.000000970 0.000000517 0.000000032 35 1 -0.000000046 0.000001071 0.000000505 36 1 0.000000381 -0.000000153 -0.000000002 37 1 -0.000000467 0.000000001 -0.000000093 38 1 0.000000103 -0.000000016 0.000000003 39 1 0.000000706 0.000000062 0.000000152 40 1 0.000001718 0.000000128 0.000000401 41 1 0.000001095 0.000000062 0.000000245 42 1 0.000000006 -0.000000727 -0.000000341 43 1 -0.000000481 -0.000000830 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 Search for a local minimum. Step number 157 out of a maximum of 236 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 157 DE= 3.64D-11 DEPred=-1.14D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.81351844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00005 0.00005 -3.05947 D80 0.08184 0.00000 0.00000 0.00005 0.00005 0.08189 D81 0.09459 0.00000 0.00000 0.00005 0.00005 0.09465 D82 -3.04723 0.00000 0.00000 0.00005 0.00005 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.622013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230126 5.329646 7.763647 2 9 0 -0.202201 7.355364 1.467775 3 9 0 3.056421 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848813 5.714514 5.058413 6 7 0 4.823080 6.250506 1.485234 7 7 0 4.793586 8.246664 2.542666 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604476 1.395131 12 6 0 4.718894 6.055211 2.782123 13 6 0 4.478858 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292216 7.347458 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530565 9.442685 2.312197 19 6 0 1.358801 10.109769 3.179682 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071178 6.442375 12.153580 27 6 0 0.701891 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718238 9.178825 12.516156 30 6 0 1.087112 8.688144 11.278265 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130790 0.459507 33 1 0 4.647509 5.110852 3.293012 34 1 0 1.282535 6.268992 3.235242 35 1 0 -0.184758 9.941789 1.667766 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583600 4.618166 9.986170 38 1 0 1.213217 5.378385 12.028464 39 1 0 0.553309 6.244530 14.222625 40 1 0 0.579299 10.239671 12.664849 41 1 0 1.240775 9.359626 10.446706 42 1 0 4.764464 8.531452 5.012099 43 1 0 5.076209 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402283 4.153182 4.679868 7 N 6.506840 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295134 3.598164 2.868182 3.626759 9 N 2.595683 7.614722 4.747001 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290976 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599180 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428986 4.329052 24 C 2.555285 8.505832 6.071004 4.887392 4.827540 25 C 3.984971 9.724761 7.069510 6.342644 6.259060 26 C 4.674701 10.800068 8.419960 7.289486 7.174670 27 C 6.049220 11.969816 9.430324 8.624889 8.502012 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235611 8.081771 8.380196 8.300457 30 C 4.993849 9.984205 6.884043 6.999970 6.936081 31 C 8.173381 13.478323 10.525548 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577370 6.049530 33 H 5.087062 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016440 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123836 7.666864 5.200233 5.055205 38 H 4.384648 10.836974 8.801006 7.132857 7.007037 39 H 6.735512 12.825403 10.453321 9.408152 9.270492 40 H 7.131294 11.588979 8.213120 9.008437 8.941284 41 H 4.941494 9.312382 5.944389 6.565593 6.533778 42 H 4.923967 6.213950 2.327600 3.293065 4.054418 43 H 3.969373 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642995 18 C 5.412906 4.433613 4.861375 6.833115 13.613070 19 C 5.455849 3.959128 4.426221 6.114043 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863672 2.299955 7.750607 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289101 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814245 10.111905 4.202459 3.503208 30 C 10.761180 9.499660 8.764418 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223932 5.331305 5.868821 7.741071 14.256652 36 H 6.175006 4.658646 4.145981 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178166 10.536907 9.464322 4.064021 5.616910 39 H 13.433991 12.586100 11.606023 5.807213 3.477360 40 H 12.605828 11.144095 10.552578 4.838316 3.483999 41 H 10.139404 8.736990 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635061 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573288 1.390436 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719245 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971820 10.977869 8.723327 7.906394 8.531138 30 C 10.634781 9.607632 7.385547 6.537022 7.205311 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460150 9.911745 8.189032 7.324068 8.347389 39 H 13.599880 12.176741 10.261517 9.419154 10.328396 40 H 12.340590 11.502792 9.173386 8.396886 8.898934 41 H 9.905707 9.042251 6.747590 5.921358 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600300 7.965220 7.351657 6.274728 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931495 9.966710 10.302763 9.698626 8.690242 27 C 10.150826 11.123108 11.367447 10.721512 9.768427 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442445 10.249572 10.209095 9.404612 8.571377 30 C 8.121503 8.986283 9.014956 8.226899 7.325932 31 C 11.740392 12.563288 12.574891 11.821204 10.999285 32 H 4.678242 4.772804 4.967119 4.919566 4.755413 33 H 4.032479 5.125721 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976634 10.080051 10.554164 10.035344 8.985726 39 H 11.031983 12.028179 12.332356 11.727552 10.764004 40 H 9.855003 10.564307 10.383398 9.518029 8.774138 41 H 7.452847 8.249858 8.165876 7.306592 6.442619 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746657 7.322654 8.772073 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647423 10.996077 11.533887 10.819149 9.446572 34 H 8.922527 10.197901 10.571141 9.742737 8.401232 35 H 11.125447 12.142491 12.048389 10.912612 9.775018 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267207 43 H 7.827247 9.079447 9.443456 8.635715 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575898 7.023545 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583056 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464723 9.390105 8.838480 11.407149 39 H 2.663520 14.570507 11.726216 11.011583 13.108736 40 H 2.667009 13.134239 11.431817 10.255648 11.027618 41 H 4.587230 10.723894 8.990732 7.845953 8.912960 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472459 10.382563 8.888092 43 H 3.386475 6.145435 7.774583 9.896374 9.167220 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.794867 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429503572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077010572 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2851 2704. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3225 368. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000088 -0.000000117 2 9 -0.000000897 0.000001086 0.000000344 3 9 0.000000470 -0.000000179 0.000000013 4 8 -0.000000807 -0.000000151 -0.000000204 5 1 -0.000000877 0.000000223 -0.000000059 6 7 -0.000001204 -0.000000506 -0.000000488 7 7 -0.000000508 -0.000000557 -0.000000381 8 7 -0.000000634 -0.000000633 -0.000000422 9 7 0.000000330 -0.000000059 0.000000001 10 7 0.000001891 0.000000179 0.000000470 11 6 -0.000000838 -0.000000474 -0.000000408 12 6 -0.000001178 -0.000000534 -0.000000484 13 6 -0.000000353 -0.000000622 -0.000000340 14 6 -0.000000343 -0.000000066 -0.000000178 15 6 -0.000000225 0.000000129 0.000000104 16 6 -0.000000638 0.000000519 0.000000074 17 6 -0.000000588 0.000000752 0.000000262 18 6 -0.000000122 0.000000798 0.000000368 19 6 0.000000249 0.000000533 0.000000298 20 6 0.000000157 0.000000218 0.000000121 21 6 -0.000000009 -0.000000143 -0.000000086 22 6 -0.000000062 -0.000000043 0.000000004 23 6 -0.000000272 0.000000002 -0.000000134 24 6 0.000000202 -0.000000033 0.000000097 25 6 0.000000551 0.000000030 0.000000103 26 6 0.000000450 0.000000010 0.000000068 27 6 0.000000768 0.000000087 0.000000196 28 6 0.000001254 0.000000089 0.000000295 29 6 0.000001372 0.000000112 0.000000337 30 6 0.000001021 0.000000054 0.000000232 31 6 0.000001599 0.000000137 0.000000363 32 1 -0.000000815 -0.000000478 -0.000000400 33 1 -0.000001346 -0.000000559 -0.000000523 34 1 -0.000000987 0.000000499 0.000000068 35 1 -0.000000082 0.000001072 0.000000500 36 1 0.000000357 -0.000000128 0.000000006 37 1 -0.000000465 -0.000000010 -0.000000100 38 1 0.000000079 -0.000000022 0.000000008 39 1 0.000000695 0.000000047 0.000000158 40 1 0.000001725 0.000000141 0.000000405 41 1 0.000001108 0.000000075 0.000000255 42 1 0.000000004 -0.000000680 -0.000000339 43 1 -0.000000454 -0.000000824 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000016 Search for a local minimum. Step number 158 out of a maximum of 236 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 158 DE= -4.96D-11 DEPred=-5.62D-12 R= 8.82D+00 Trust test= 8.82D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.02045919D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00004 -0.00004 0.08185 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09460 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.693216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355345 1.467777 3 9 0 3.056408 10.102786 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058417 6 7 0 4.823087 6.250515 1.485234 7 7 0 4.793581 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604485 1.395130 12 6 0 4.718900 6.055220 2.782123 13 6 0 4.478857 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047945 2.330414 18 6 0 0.530553 9.442671 2.312197 19 6 0 1.358787 10.109760 3.179680 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071138 6.442371 12.153570 27 6 0 0.701849 6.923078 13.395557 28 6 0 0.522757 8.296411 13.582287 29 6 0 0.718279 9.178829 12.516166 30 6 0 1.087154 8.688148 11.278275 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948566 8.130798 0.459506 33 1 0 4.647518 5.110861 3.293012 34 1 0 1.282539 6.268982 3.235245 35 1 0 -0.184774 9.941771 1.667766 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583622 4.618165 9.986173 38 1 0 1.213141 5.378378 12.028446 39 1 0 0.553234 6.244524 14.222606 40 1 0 0.579372 10.239678 12.664866 41 1 0 1.240848 9.359632 10.446724 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076212 6.831571 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328707 14.554877 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364372 6.603397 4.428985 4.329050 24 C 2.555285 8.505831 6.071005 4.887392 4.827538 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800051 8.419963 7.289485 7.174661 27 C 6.049221 11.969800 9.430326 8.624889 8.502004 28 C 6.750806 12.172614 9.283894 9.111701 9.004499 29 C 6.299868 11.235626 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123837 7.666863 5.200232 5.055203 38 H 4.384649 10.836943 8.801011 7.132857 7.007023 39 H 6.735512 12.825377 10.453325 9.408152 9.270481 40 H 7.131294 11.589005 8.213113 9.008437 8.941293 41 H 4.941495 9.312414 5.944382 6.565593 6.533789 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593151 13.642994 18 C 5.412908 4.433614 4.861375 6.833115 13.613068 19 C 5.455850 3.959128 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761175 9.499652 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741070 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242547 8.881201 7.718653 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477360 40 H 12.605820 11.144083 10.552564 4.838313 3.483999 41 H 10.139396 8.736976 8.110035 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730810 25 C 10.335723 9.076474 7.034698 6.144088 6.998100 26 C 11.465743 10.063800 8.150915 7.278059 8.207482 27 C 12.719250 11.381338 9.383349 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723317 7.906392 8.531141 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240323 3.472691 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460162 9.911758 8.189052 7.324072 8.347380 39 H 13.599887 12.176751 10.261531 9.419157 10.328388 40 H 12.340581 11.502781 9.173370 8.396883 8.898941 41 H 9.905697 9.042239 6.747570 5.921354 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381132 7.380229 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150816 11.123095 11.367434 10.721504 9.768423 28 C 10.383598 11.254672 11.328234 10.592516 9.718875 29 C 9.442453 10.249584 10.209106 9.404619 8.571379 30 C 8.121513 8.986297 9.014969 8.226907 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678245 4.772809 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254652 8.451324 9.125498 8.748515 7.655327 38 H 8.976616 10.080027 10.554141 10.035330 8.985720 39 H 11.031968 12.028158 12.332336 11.727539 10.763997 40 H 9.855018 10.564328 10.383417 9.518042 8.774143 41 H 7.452867 8.249884 8.165901 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500735 33 H 9.647429 10.996083 11.533887 10.819143 9.446565 34 H 8.922515 10.197891 10.571141 9.742746 8.401242 35 H 11.125430 12.142474 12.048387 10.912625 9.775032 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565324 8.549953 7.267193 43 H 7.827262 9.079459 9.443456 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955299 4.960931 3.559167 0.000000 35 H 13.250279 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956356 10.033140 38 H 4.568980 12.464734 9.390118 8.838460 11.407121 39 H 2.663520 14.570514 11.726226 11.011566 13.108711 40 H 2.667009 13.134231 11.431807 10.255663 11.027642 41 H 4.587230 10.723886 8.990720 7.845973 8.912990 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472482 10.382580 8.888071 43 H 3.386477 6.145433 7.774612 9.896395 9.167198 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429593931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077100938 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2875 2688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000057 -0.000000182 2 9 -0.000000922 0.000001085 0.000000350 3 9 0.000000439 -0.000000160 -0.000000009 4 8 -0.000000822 -0.000000045 -0.000000202 5 1 -0.000000866 0.000000217 -0.000000076 6 7 -0.000001299 -0.000000499 -0.000000488 7 7 -0.000000423 -0.000000553 -0.000000342 8 7 -0.000000662 -0.000000566 -0.000000404 9 7 0.000000313 -0.000000037 0.000000094 10 7 0.000001885 0.000000176 0.000000456 11 6 -0.000000845 -0.000000537 -0.000000427 12 6 -0.000001066 -0.000000556 -0.000000490 13 6 -0.000000321 -0.000000581 -0.000000386 14 6 -0.000000383 -0.000000257 -0.000000098 15 6 -0.000000320 0.000000301 -0.000000024 16 6 -0.000000639 0.000000476 0.000000147 17 6 -0.000000541 0.000000788 0.000000280 18 6 -0.000000126 0.000000804 0.000000354 19 6 0.000000237 0.000000462 0.000000305 20 6 0.000000177 0.000000183 0.000000142 21 6 0.000000020 -0.000000107 -0.000000019 22 6 -0.000000025 -0.000000106 -0.000000108 23 6 -0.000000292 -0.000000040 -0.000000019 24 6 0.000000188 0.000000003 -0.000000012 25 6 0.000000562 0.000000022 0.000000120 26 6 0.000000439 0.000000024 0.000000127 27 6 0.000000804 0.000000043 0.000000173 28 6 0.000001241 0.000000117 0.000000300 29 6 0.000001351 0.000000091 0.000000304 30 6 0.000001007 0.000000082 0.000000244 31 6 0.000001610 0.000000140 0.000000387 32 1 -0.000000822 -0.000000475 -0.000000390 33 1 -0.000001331 -0.000000555 -0.000000547 34 1 -0.000000975 0.000000512 0.000000040 35 1 -0.000000057 0.000001073 0.000000502 36 1 0.000000377 -0.000000154 -0.000000002 37 1 -0.000000466 -0.000000010 -0.000000091 38 1 0.000000101 -0.000000017 0.000000009 39 1 0.000000706 0.000000056 0.000000165 40 1 0.000001713 0.000000139 0.000000407 41 1 0.000001092 0.000000064 0.000000251 42 1 0.000000004 -0.000000719 -0.000000341 43 1 -0.000000476 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 Search for a local minimum. Step number 159 out of a maximum of 236 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 159 DE= 2.59D-11 DEPred=-3.69D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.11152100D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05946 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04722 0.00000 0.00000 0.00006 0.00006 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.050124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763646 2 9 0 -0.202200 7.355372 1.467773 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092503 5 1 0 1.848808 5.714516 5.058412 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246661 2.542667 8 7 0 4.713247 7.233138 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604473 1.395131 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502936 4.825540 14 6 0 2.993711 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270811 17 6 0 0.558523 8.047964 2.330413 18 6 0 0.530571 9.442691 2.312197 19 6 0 1.358808 10.109772 3.179682 20 6 0 2.142555 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071195 6.442376 12.153584 27 6 0 0.701908 6.923082 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718221 9.178823 12.516153 30 6 0 1.087095 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948570 8.130787 0.459508 33 1 0 4.647504 5.110849 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184751 9.941797 1.667765 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583593 4.618167 9.986169 38 1 0 1.213249 5.378388 12.028471 39 1 0 0.553340 6.244532 14.222633 40 1 0 0.579269 10.239667 12.664842 41 1 0 1.240745 9.359623 10.446699 42 1 0 4.764466 8.531448 5.012100 43 1 0 5.076207 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827541 25 C 3.984971 9.724762 7.069510 6.342644 6.259060 26 C 4.674701 10.800076 8.419960 7.289485 7.174672 27 C 6.049220 11.969823 9.430323 8.624889 8.502014 28 C 6.750805 12.172615 9.283896 9.111701 9.004501 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884045 6.999969 6.936078 31 C 8.173380 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055206 38 H 4.384648 10.836987 8.801003 7.132856 7.007042 39 H 6.735512 12.825414 10.453320 9.408152 9.270496 40 H 7.131293 11.588969 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533773 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412905 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256654 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178162 10.536902 9.464315 4.064020 5.616910 39 H 13.433988 12.586096 11.606018 5.807212 3.477360 40 H 12.605831 11.144101 10.552583 4.838317 3.483999 41 H 10.139408 8.736996 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150900 7.278056 8.207490 27 C 12.719243 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460145 9.911739 8.189024 7.324066 8.347392 39 H 13.599876 12.176737 10.261511 9.419153 10.328399 40 H 12.340594 11.502796 9.173393 8.396888 8.898932 41 H 9.905711 9.042256 6.747598 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698631 8.690244 27 C 10.150830 11.123114 11.367453 10.721516 9.768430 28 C 10.383599 11.254674 11.328238 10.592520 9.718877 29 C 9.442441 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678241 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451324 9.125499 8.748515 7.655328 38 H 8.976642 10.080062 10.554174 10.035350 8.985729 39 H 11.031990 12.028188 12.332365 11.727558 10.764007 40 H 9.854997 10.564299 10.383391 9.518025 8.774137 41 H 7.452840 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999174 7.045128 9.116275 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820176 11.500741 33 H 9.647420 10.996074 11.533887 10.819151 9.446574 34 H 8.922531 10.197905 10.571142 9.742734 8.401228 35 H 11.125455 12.142498 12.048391 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453772 9.565325 8.549970 7.267212 43 H 7.827241 9.079441 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464719 9.390099 8.838489 11.407162 39 H 2.663520 14.570505 11.726212 11.011589 13.108747 40 H 2.667009 13.134243 11.431821 10.255642 11.027609 41 H 4.587230 10.723898 8.990737 7.845945 8.912949 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472449 10.382556 8.888101 43 H 3.386475 6.145435 7.774571 9.896366 9.167229 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794878 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429566815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077073806 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1918 1791. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000094 -0.000000097 2 9 -0.000000891 0.000001087 0.000000346 3 9 0.000000512 -0.000000147 0.000000050 4 8 -0.000000799 -0.000000141 -0.000000202 5 1 -0.000000888 0.000000212 -0.000000059 6 7 -0.000001200 -0.000000503 -0.000000499 7 7 -0.000000514 -0.000000564 -0.000000394 8 7 -0.000000629 -0.000000627 -0.000000424 9 7 0.000000339 -0.000000046 -0.000000032 10 7 0.000001895 0.000000175 0.000000462 11 6 -0.000000835 -0.000000464 -0.000000400 12 6 -0.000001183 -0.000000538 -0.000000478 13 6 -0.000000379 -0.000000632 -0.000000325 14 6 -0.000000331 -0.000000007 -0.000000210 15 6 -0.000000217 0.000000043 0.000000123 16 6 -0.000000622 0.000000542 0.000000087 17 6 -0.000000582 0.000000801 0.000000267 18 6 -0.000000114 0.000000789 0.000000385 19 6 0.000000193 0.000000538 0.000000233 20 6 0.000000124 0.000000179 0.000000104 21 6 -0.000000008 -0.000000153 -0.000000114 22 6 -0.000000071 -0.000000032 0.000000032 23 6 -0.000000267 -0.000000018 -0.000000146 24 6 0.000000201 -0.000000048 0.000000099 25 6 0.000000547 0.000000027 0.000000119 26 6 0.000000449 0.000000007 0.000000061 27 6 0.000000762 0.000000093 0.000000201 28 6 0.000001255 0.000000085 0.000000300 29 6 0.000001371 0.000000120 0.000000355 30 6 0.000001029 0.000000052 0.000000223 31 6 0.000001597 0.000000137 0.000000363 32 1 -0.000000815 -0.000000480 -0.000000399 33 1 -0.000001346 -0.000000563 -0.000000519 34 1 -0.000000989 0.000000501 0.000000071 35 1 -0.000000068 0.000001060 0.000000516 36 1 0.000000353 -0.000000125 0.000000012 37 1 -0.000000461 -0.000000007 -0.000000104 38 1 0.000000074 -0.000000021 0.000000009 39 1 0.000000692 0.000000047 0.000000158 40 1 0.000001727 0.000000143 0.000000406 41 1 0.000001111 0.000000080 0.000000251 42 1 0.000000008 -0.000000683 -0.000000341 43 1 -0.000000449 -0.000000825 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 Search for a local minimum. Step number 160 out of a maximum of 236 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 160 DE= 8.64D-12 DEPred=-7.05D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.89963905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.420345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202202 7.355343 1.467776 3 9 0 3.056406 10.102786 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058418 6 7 0 4.823088 6.250515 1.485234 7 7 0 4.793581 8.246674 2.542665 8 7 0 4.713247 7.233152 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604486 1.395130 12 6 0 4.718900 6.055221 2.782123 13 6 0 4.478857 7.502950 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056255 4.170714 16 6 0 1.292215 7.347448 3.270812 17 6 0 0.558516 8.047943 2.330414 18 6 0 0.530552 9.442669 2.312197 19 6 0 1.358785 10.109759 3.179680 20 6 0 2.142538 9.441785 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071133 6.442370 12.153568 27 6 0 0.701845 6.923078 13.395556 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718284 9.178829 12.516167 30 6 0 1.087159 8.688148 11.278276 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130799 0.459506 33 1 0 4.647519 5.110862 3.293013 34 1 0 1.282540 6.268981 3.235245 35 1 0 -0.184776 9.941768 1.667765 36 1 0 2.662066 8.883324 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213132 5.378377 12.028444 39 1 0 0.553225 6.244523 14.222604 40 1 0 0.579381 10.239679 12.664868 41 1 0 1.240857 9.359633 10.446726 42 1 0 4.764457 8.531464 5.012097 43 1 0 5.076212 6.831572 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800049 8.419963 7.289485 7.174660 27 C 6.049221 11.969798 9.430326 8.624889 8.502004 28 C 6.750806 12.172614 9.283893 9.111701 9.004499 29 C 6.299868 11.235628 8.081766 8.380196 8.300462 30 C 4.993850 9.984224 6.884039 6.999970 6.936087 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055203 38 H 4.384649 10.836940 8.801012 7.132857 7.007022 39 H 6.735512 12.825374 10.453325 9.408152 9.270480 40 H 7.131295 11.589009 8.213112 9.008437 8.941294 41 H 4.941495 9.312419 5.944381 6.565594 6.533791 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433615 4.861375 6.833115 13.613068 19 C 5.455850 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814236 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764408 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868822 7.741070 14.256650 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178178 10.536923 9.464339 4.064025 5.616909 39 H 13.433999 12.586111 11.606035 5.807214 3.477360 40 H 12.605819 11.144081 10.552563 4.838313 3.483999 41 H 10.139395 8.736974 8.110033 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607625 7.385535 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460163 9.911759 8.189054 7.324073 8.347380 39 H 13.599888 12.176752 10.261532 9.419157 10.328388 40 H 12.340580 11.502780 9.173367 8.396882 8.898942 41 H 9.905696 9.042238 6.747567 5.921354 6.465542 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472561 5.647182 6.065107 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351657 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931484 9.966695 10.302748 9.698617 8.690237 27 C 10.150816 11.123094 11.367433 10.721503 9.768423 28 C 10.383598 11.254673 11.328235 10.592516 9.718874 29 C 9.442455 10.249586 10.209107 9.404620 8.571380 30 C 8.121515 8.986299 9.014971 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976614 10.080024 10.554139 10.035328 8.985720 39 H 11.031967 12.028156 12.332333 11.727538 10.763997 40 H 9.855020 10.564331 10.383420 9.518043 8.774144 41 H 7.452870 8.249888 8.165905 7.306611 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647430 10.996083 11.533886 10.819142 9.446564 34 H 8.922514 10.197890 10.571141 9.742747 8.401244 35 H 11.125428 12.142473 12.048387 10.912627 9.775034 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863347 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565324 8.549951 7.267192 43 H 7.827264 9.079460 9.443456 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250279 5.575904 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377574 6.956356 10.033141 38 H 4.568980 12.464735 9.390119 8.838458 11.407118 39 H 2.663520 14.570515 11.726227 11.011565 13.108708 40 H 2.667009 13.134231 11.431806 10.255665 11.027645 41 H 4.587230 10.723885 8.990718 7.845976 8.912994 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472485 10.382582 8.888069 43 H 3.386477 6.145432 7.774615 9.896397 9.167195 41 42 43 41 H 0.000000 42 H 6.529688 0.000000 43 H 6.794835 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429430573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076937585 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000054 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1699 192. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2708 1643. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000049 -0.000000212 2 9 -0.000000928 0.000001084 0.000000351 3 9 0.000000417 -0.000000171 -0.000000026 4 8 -0.000000833 -0.000000033 -0.000000204 5 1 -0.000000859 0.000000220 -0.000000078 6 7 -0.000001315 -0.000000501 -0.000000484 7 7 -0.000000408 -0.000000548 -0.000000327 8 7 -0.000000664 -0.000000548 -0.000000404 9 7 0.000000302 -0.000000033 0.000000126 10 7 0.000001881 0.000000178 0.000000462 11 6 -0.000000849 -0.000000556 -0.000000428 12 6 -0.000001048 -0.000000560 -0.000000496 13 6 -0.000000307 -0.000000566 -0.000000402 14 6 -0.000000396 -0.000000320 -0.000000071 15 6 -0.000000333 0.000000371 -0.000000049 16 6 -0.000000653 0.000000456 0.000000148 17 6 -0.000000536 0.000000764 0.000000283 18 6 -0.000000130 0.000000812 0.000000342 19 6 0.000000265 0.000000439 0.000000346 20 6 0.000000194 0.000000200 0.000000147 21 6 0.000000024 -0.000000092 0.000000003 22 6 -0.000000016 -0.000000129 -0.000000135 23 6 -0.000000299 -0.000000035 0.000000009 24 6 0.000000190 0.000000016 -0.000000036 25 6 0.000000564 0.000000022 0.000000118 26 6 0.000000436 0.000000029 0.000000144 27 6 0.000000810 0.000000039 0.000000168 28 6 0.000001237 0.000000126 0.000000302 29 6 0.000001348 0.000000079 0.000000298 30 6 0.000001001 0.000000091 0.000000252 31 6 0.000001619 0.000000134 0.000000373 32 1 -0.000000824 -0.000000473 -0.000000388 33 1 -0.000001327 -0.000000552 -0.000000555 34 1 -0.000000971 0.000000512 0.000000034 35 1 -0.000000061 0.000001079 0.000000493 36 1 0.000000380 -0.000000157 -0.000000004 37 1 -0.000000468 -0.000000013 -0.000000086 38 1 0.000000106 -0.000000019 0.000000006 39 1 0.000000709 0.000000059 0.000000164 40 1 0.000001711 0.000000134 0.000000406 41 1 0.000001090 0.000000060 0.000000251 42 1 0.000000003 -0.000000722 -0.000000340 43 1 -0.000000483 -0.000000828 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000023 Search for a local minimum. Step number 161 out of a maximum of 236 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 161 DE= -1.50D-11 DEPred=-8.42D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.16274630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05952 0.00000 0.00000 0.00008 0.00008 -3.05944 D80 0.08185 0.00000 0.00000 0.00007 0.00007 0.08192 D81 0.09460 0.00000 0.00000 0.00008 0.00008 0.09468 D82 -3.04722 0.00000 0.00000 0.00008 0.00008 -3.04714 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.290461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230117 5.329646 7.763646 2 9 0 -0.202199 7.355379 1.467773 3 9 0 3.056432 10.102783 4.835389 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848805 5.714518 5.058411 6 7 0 4.823076 6.250500 1.485234 7 7 0 4.793589 8.246657 2.542668 8 7 0 4.713247 7.233135 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861751 7.604470 1.395132 12 6 0 4.718888 6.055205 2.782123 13 6 0 4.478857 7.502933 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347465 3.270810 17 6 0 0.558525 8.047969 2.330412 18 6 0 0.530576 9.442696 2.312197 19 6 0 1.358814 10.109776 3.179682 20 6 0 2.142559 9.441793 4.068040 21 6 0 2.642665 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764485 5.490336 9.380833 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071210 6.442377 12.153588 27 6 0 0.701923 6.923083 13.395576 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718205 9.178821 12.516149 30 6 0 1.087080 8.688142 11.278257 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130784 0.459509 33 1 0 4.647500 5.110845 3.293011 34 1 0 1.282530 6.268999 3.235240 35 1 0 -0.184745 9.941804 1.667764 36 1 0 2.662081 8.883320 6.635871 37 1 0 1.583586 4.618168 9.986168 38 1 0 1.213277 5.378391 12.028478 39 1 0 0.553368 6.244534 14.222640 40 1 0 0.579241 10.239665 12.664835 41 1 0 1.240718 9.359621 10.446693 42 1 0 4.764467 8.531444 5.012101 43 1 0 5.076205 6.831548 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627359 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212067 10 N 9.328705 14.554879 11.565241 11.689669 11.570506 11 C 7.256603 5.070593 4.619104 4.568127 5.105818 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670429 22 C 1.769911 6.641084 4.182854 2.858516 2.947242 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800083 8.419959 7.289485 7.174675 27 C 6.049220 11.969829 9.430323 8.624889 8.502016 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235600 8.081775 8.380195 8.300452 30 C 4.993849 9.984193 6.884047 6.999969 6.936076 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697555 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103110 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836999 8.801001 7.132856 7.007047 39 H 6.735512 12.825424 10.453319 9.408152 9.270499 40 H 7.131293 11.588959 8.213126 9.008437 8.941277 41 H 4.941493 9.312358 5.944395 6.565592 6.533768 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613073 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903101 3.283759 3.448182 5.019284 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374357 26 C 11.310486 10.463332 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744346 4.846357 3.499171 28 C 13.000661 11.837048 11.031773 5.046300 2.586861 29 C 12.128731 10.814251 10.111911 4.202460 3.503208 30 C 10.761183 9.499665 8.764425 2.821173 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949471 4.088805 3.569098 5.754417 13.085426 35 H 6.223930 5.331303 5.868821 7.741073 14.256656 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178158 10.536896 9.464309 4.064019 5.616910 39 H 13.433985 12.586093 11.606014 5.807212 3.477360 40 H 12.605834 11.144105 10.552588 4.838317 3.483999 41 H 10.139411 8.737001 8.110064 2.453996 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425968 4.635060 4.678861 3.828764 2.392340 18 C 4.793658 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984422 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465733 10.063787 8.150896 7.278055 8.207492 27 C 12.719242 11.381327 9.383334 8.532274 9.396854 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977874 8.723334 7.906396 8.531136 30 C 10.634785 9.607637 7.385555 6.537024 7.205308 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568175 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460141 9.911734 8.189017 7.324064 8.347395 39 H 13.599873 12.176733 10.261506 9.419152 10.328402 40 H 12.340598 11.502799 9.173399 8.396889 8.898930 41 H 9.905715 9.042260 6.747606 5.921361 6.465524 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065109 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381136 7.380231 26 C 8.931504 9.966722 10.302775 9.698634 8.690246 27 C 10.150833 11.123119 11.367458 10.721520 9.768432 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442438 10.249564 10.209088 9.404609 8.571376 30 C 8.121496 8.986274 9.014948 8.226895 7.325931 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678241 4.772802 4.967116 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976649 10.080071 10.554183 10.035356 8.985732 39 H 11.031995 12.028195 12.332373 11.727564 10.764009 40 H 9.854991 10.564292 10.383384 9.518022 8.774136 41 H 7.452832 8.249838 8.165858 7.306580 6.442614 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544072 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091321 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605745 5.683722 4.215656 32 H 6.483436 7.727958 9.833636 9.944387 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879658 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197169 4.835813 2.706730 2.735116 2.157626 39 H 8.142063 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169792 5.894539 4.613053 3.395227 41 H 4.456358 3.755468 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668737 13.850003 12.820177 11.500742 33 H 9.647417 10.996072 11.533886 10.819153 9.446576 34 H 8.922536 10.197909 10.571142 9.742731 8.401225 35 H 11.125462 12.142505 12.048392 10.912604 9.775008 36 H 6.239733 7.306049 7.292042 6.200294 4.906167 37 H 2.878885 4.208804 5.252323 5.286705 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306936 9.453768 9.565325 8.549975 7.267217 43 H 7.827235 9.079436 9.443456 8.635725 7.310743 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152036 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250285 5.575895 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464716 9.390093 8.838496 11.407173 39 H 2.663520 14.570502 11.726208 11.011595 13.108757 40 H 2.667009 13.134246 11.431824 10.255636 11.027600 41 H 4.587230 10.723901 8.990741 7.845938 8.912938 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592706 2.210452 0.000000 39 H 8.304753 4.653398 2.449496 0.000000 40 H 6.521219 6.307551 4.943575 4.288180 0.000000 41 H 4.095058 4.776089 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472440 10.382550 8.888109 43 H 3.386475 6.145435 7.774560 9.896358 9.167237 41 42 43 41 H 0.000000 42 H 6.529738 0.000000 43 H 6.794888 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429708154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077215136 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000067 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1215 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2425 2202. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000103 -0.000000101 2 9 -0.000000890 0.000001086 0.000000341 3 9 0.000000484 -0.000000176 0.000000024 4 8 -0.000000794 -0.000000173 -0.000000205 5 1 -0.000000884 0.000000219 -0.000000054 6 7 -0.000001184 -0.000000507 -0.000000501 7 7 -0.000000530 -0.000000568 -0.000000397 8 7 -0.000000625 -0.000000650 -0.000000430 9 7 0.000000343 -0.000000074 -0.000000042 10 7 0.000001901 0.000000169 0.000000449 11 6 -0.000000833 -0.000000442 -0.000000404 12 6 -0.000001205 -0.000000528 -0.000000465 13 6 -0.000000369 -0.000000644 -0.000000321 14 6 -0.000000328 0.000000021 -0.000000217 15 6 -0.000000209 0.000000050 0.000000138 16 6 -0.000000625 0.000000547 0.000000067 17 6 -0.000000590 0.000000775 0.000000265 18 6 -0.000000109 0.000000799 0.000000389 19 6 0.000000222 0.000000529 0.000000260 20 6 0.000000138 0.000000220 0.000000113 21 6 -0.000000018 -0.000000154 -0.000000113 22 6 -0.000000075 -0.000000008 0.000000044 23 6 -0.000000268 -0.000000001 -0.000000159 24 6 0.000000199 -0.000000025 0.000000133 25 6 0.000000547 0.000000033 0.000000107 26 6 0.000000461 0.000000013 0.000000028 27 6 0.000000771 0.000000038 0.000000195 28 6 0.000001273 0.000000063 0.000000248 29 6 0.000001381 0.000000159 0.000000298 30 6 0.000001031 0.000000023 0.000000210 31 6 0.000001556 0.000000185 0.000000486 32 1 -0.000000814 -0.000000480 -0.000000404 33 1 -0.000001350 -0.000000563 -0.000000514 34 1 -0.000000992 0.000000496 0.000000076 35 1 -0.000000081 0.000001063 0.000000509 36 1 0.000000351 -0.000000127 0.000000010 37 1 -0.000000462 -0.000000019 -0.000000099 38 1 0.000000073 -0.000000023 0.000000014 39 1 0.000000691 0.000000042 0.000000176 40 1 0.000001721 0.000000155 0.000000415 41 1 0.000001108 0.000000080 0.000000259 42 1 0.000000006 -0.000000676 -0.000000340 43 1 -0.000000447 -0.000000824 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000023 Search for a local minimum. Step number 162 out of a maximum of 236 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 162 DE= -3.68D-11 DEPred=-1.29D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.71203561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05944 -0.00000 0.00000 -0.00005 -0.00005 -3.05950 D80 0.08192 -0.00000 0.00000 -0.00005 -0.00005 0.08187 D81 0.09468 -0.00000 0.00000 -0.00006 -0.00006 0.09462 D82 -3.04714 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.369327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329647 7.763649 2 9 0 -0.202201 7.355355 1.467774 3 9 0 3.056414 10.102785 4.835385 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713246 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604481 1.395131 12 6 0 4.718896 6.055216 2.782123 13 6 0 4.478856 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087085 8.056258 4.170713 16 6 0 1.292215 7.347453 3.270811 17 6 0 0.558519 8.047952 2.330413 18 6 0 0.530560 9.442678 2.312196 19 6 0 1.358795 10.109765 3.179680 20 6 0 2.142545 9.441788 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071157 6.442373 12.153575 27 6 0 0.701870 6.923079 13.395562 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718259 9.178827 12.516162 30 6 0 1.087134 8.688146 11.278270 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948570 8.130794 0.459508 33 1 0 4.647511 5.110857 3.293012 34 1 0 1.282536 6.268987 3.235243 35 1 0 -0.184765 9.941780 1.667764 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583615 4.618166 9.986173 38 1 0 1.213178 5.378381 12.028455 39 1 0 0.553270 6.244527 14.222615 40 1 0 0.579337 10.239674 12.664858 41 1 0 1.240813 9.359629 10.446716 42 1 0 4.764460 8.531458 5.012098 43 1 0 5.076209 6.831564 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342677 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212064 10 N 9.328706 14.554880 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290973 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814432 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329050 24 C 2.555285 8.505834 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069511 6.342644 6.259058 26 C 4.674702 10.800061 8.419962 7.289485 7.174664 27 C 6.049220 11.969809 9.430325 8.624889 8.502007 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235621 8.081769 8.380195 8.300458 30 C 4.993850 9.984215 6.884042 6.999969 6.936083 31 C 8.173381 13.478325 10.525548 10.534347 10.419828 32 H 8.281715 5.305502 5.159196 5.577372 6.049534 33 H 5.087059 5.647032 5.461671 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055204 38 H 4.384649 10.836960 8.801009 7.132856 7.007029 39 H 6.735512 12.825391 10.453324 9.408152 9.270485 40 H 7.131294 11.588994 8.213117 9.008437 8.941288 41 H 4.941494 9.312401 5.944386 6.565593 6.533783 42 H 4.923964 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852852 17 C 4.704428 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861374 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970776 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128725 10.814241 10.111900 4.202458 3.503208 30 C 10.761178 9.499655 8.764413 2.821170 4.821624 31 C 14.401591 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085426 35 H 6.223933 5.331306 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881200 7.718652 3.332259 7.688039 38 H 11.178172 10.536914 9.464329 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477361 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671775 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465741 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723321 7.906393 8.531140 30 C 10.634778 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987078 6.583046 5.670556 6.774476 38 H 11.460156 9.911751 8.189042 7.324070 8.347385 39 H 13.599884 12.176745 10.261523 9.419155 10.328393 40 H 12.340586 11.502786 9.173377 8.396884 8.898938 41 H 9.905702 9.042245 6.747579 5.921356 6.465537 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052882 8.381134 7.380230 26 C 8.931491 9.966704 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721509 9.768426 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442450 10.249580 10.209102 9.404617 8.571379 30 C 8.121510 8.986292 9.014965 8.226905 7.325935 31 C 11.740393 12.563289 12.574892 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919568 4.755415 33 H 4.032477 5.125718 6.056068 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254654 8.451326 9.125501 8.748517 7.655329 38 H 8.976626 10.080040 10.554154 10.035338 8.985724 39 H 11.031976 12.028169 12.332347 11.727547 10.764001 40 H 9.855012 10.564319 10.383410 9.518037 8.774142 41 H 7.452859 8.249873 8.165891 7.306602 6.442625 42 H 4.060841 5.011503 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116276 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319549 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435285 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446567 34 H 8.922521 10.197896 10.571141 9.742742 8.401238 35 H 11.125440 12.142484 12.048390 10.912620 9.775027 36 H 6.239737 7.306052 7.292041 6.200288 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306952 9.453782 9.565324 8.549959 7.267199 43 H 7.827254 9.079452 9.443455 8.635707 7.310723 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250282 5.575902 7.023542 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377574 6.956357 10.033143 38 H 4.568981 12.464729 9.390110 8.838470 11.407136 39 H 2.663520 14.570511 11.726220 11.011575 13.108725 40 H 2.667009 13.134236 11.431811 10.255656 11.027632 41 H 4.587230 10.723891 8.990725 7.845964 8.912978 42 H 10.886416 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472470 10.382572 8.888081 43 H 3.386477 6.145431 7.774597 9.896384 9.167208 41 42 43 41 H 0.000000 42 H 6.529703 0.000000 43 H 6.794851 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429436089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076943089 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1980. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1980. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2479 2403. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000060 -0.000000187 2 9 -0.000000922 0.000001084 0.000000354 3 9 0.000000479 -0.000000125 0.000000026 4 8 -0.000000821 -0.000000017 -0.000000201 5 1 -0.000000873 0.000000206 -0.000000078 6 7 -0.000001309 -0.000000495 -0.000000496 7 7 -0.000000415 -0.000000558 -0.000000343 8 7 -0.000000658 -0.000000540 -0.000000405 9 7 0.000000313 -0.000000021 0.000000089 10 7 0.000001888 0.000000172 0.000000446 11 6 -0.000000846 -0.000000543 -0.000000419 12 6 -0.000001053 -0.000000565 -0.000000492 13 6 -0.000000341 -0.000000578 -0.000000383 14 6 -0.000000379 -0.000000248 -0.000000113 15 6 -0.000000324 0.000000264 -0.000000026 16 6 -0.000000631 0.000000482 0.000000166 17 6 -0.000000527 0.000000834 0.000000288 18 6 -0.000000120 0.000000805 0.000000365 19 6 0.000000195 0.000000436 0.000000262 20 6 0.000000138 0.000000147 0.000000116 21 6 0.000000027 -0.000000108 -0.000000032 22 6 -0.000000028 -0.000000110 -0.000000098 23 6 -0.000000293 -0.000000060 -0.000000000 24 6 0.000000191 0.000000002 -0.000000040 25 6 0.000000558 0.000000016 0.000000140 26 6 0.000000436 0.000000026 0.000000126 27 6 0.000000804 0.000000026 0.000000169 28 6 0.000001240 0.000000116 0.000000297 29 6 0.000001352 0.000000101 0.000000304 30 6 0.000001014 0.000000081 0.000000235 31 6 0.000001606 0.000000149 0.000000410 32 1 -0.000000824 -0.000000476 -0.000000387 33 1 -0.000001327 -0.000000557 -0.000000550 34 1 -0.000000974 0.000000515 0.000000038 35 1 -0.000000042 0.000001062 0.000000515 36 1 0.000000377 -0.000000153 0.000000002 37 1 -0.000000465 -0.000000007 -0.000000092 38 1 0.000000099 -0.000000016 0.000000009 39 1 0.000000703 0.000000058 0.000000169 40 1 0.000001713 0.000000142 0.000000412 41 1 0.000001094 0.000000067 0.000000249 42 1 0.000000008 -0.000000725 -0.000000343 43 1 -0.000000475 -0.000000830 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000017 Search for a local minimum. Step number 163 out of a maximum of 236 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 163 DE= -9.09D-12 DEPred=-6.37D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.55906565D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.12999 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05945 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09467 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.184766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763646 2 9 0 -0.202199 7.355375 1.467772 3 9 0 3.056428 10.102784 4.835389 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848806 5.714516 5.058412 6 7 0 4.823077 6.250502 1.485234 7 7 0 4.793589 8.246659 2.542668 8 7 0 4.713247 7.233137 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055206 2.782123 13 6 0 4.478857 7.502935 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347463 3.270810 17 6 0 0.558524 8.047966 2.330412 18 6 0 0.530573 9.442693 2.312196 19 6 0 1.358810 10.109774 3.179682 20 6 0 2.142556 9.441792 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071201 6.442376 12.153586 27 6 0 0.701914 6.923083 13.395573 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718215 9.178822 12.516151 30 6 0 1.087090 8.688143 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948572 8.130786 0.459509 33 1 0 4.647501 5.110847 3.293011 34 1 0 1.282531 6.268997 3.235240 35 1 0 -0.184749 9.941799 1.667764 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583592 4.618167 9.986169 38 1 0 1.213259 5.378389 12.028474 39 1 0 0.553350 6.244533 14.222636 40 1 0 0.579259 10.239666 12.664839 41 1 0 1.240735 9.359623 10.446697 42 1 0 4.764466 8.531446 5.012101 43 1 0 5.076206 6.831551 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724764 7.069511 6.342644 6.259060 26 C 4.674701 10.800080 8.419959 7.289485 7.174673 27 C 6.049220 11.969826 9.430323 8.624889 8.502015 28 C 6.750804 12.172617 9.283896 9.111701 9.004501 29 C 6.299867 11.235605 8.081773 8.380195 8.300453 30 C 4.993849 9.984198 6.884046 6.999969 6.936077 31 C 8.173381 13.478326 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577370 6.049530 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836993 8.801003 7.132856 7.007044 39 H 6.735512 12.825419 10.453320 9.408152 9.270497 40 H 7.131293 11.588966 8.213124 9.008437 8.941279 41 H 4.941493 9.312366 5.944393 6.565592 6.533771 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852853 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613073 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673869 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814249 10.111909 4.202460 3.503208 30 C 10.761182 9.499664 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569098 5.754418 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178160 10.536900 9.464312 4.064019 5.616910 39 H 13.433987 12.586095 11.606016 5.807212 3.477361 40 H 12.605832 11.144102 10.552585 4.838317 3.483999 41 H 10.139409 8.736998 8.110060 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034697 6.144088 6.998101 26 C 11.465734 10.063789 8.150898 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532274 9.396853 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723332 7.906396 8.531136 30 C 10.634784 9.607635 7.385552 6.537023 7.205309 31 C 14.322270 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434058 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460144 9.911737 8.189021 7.324065 8.347394 39 H 13.599875 12.176736 10.261509 9.419153 10.328400 40 H 12.340596 11.502797 9.173395 8.396888 8.898931 41 H 9.905713 9.042257 6.747601 5.921360 6.465526 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743260 6.631947 24 C 6.511742 7.600302 7.965222 7.351659 6.274729 25 C 7.810264 8.809570 9.052884 8.381136 7.380231 26 C 8.931502 9.966720 10.302772 9.698632 8.690245 27 C 10.150832 11.123117 11.367455 10.721518 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442441 10.249567 10.209091 9.404611 8.571377 30 C 8.121499 8.986278 9.014951 8.226897 7.325931 31 C 11.740394 12.563290 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976645 10.080066 10.554178 10.035353 8.985730 39 H 11.031992 12.028191 12.332368 11.727561 10.764008 40 H 9.854995 10.564297 10.383389 9.518024 8.774137 41 H 7.452837 8.249845 8.165864 7.306584 6.442616 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820177 11.500742 33 H 9.647418 10.996073 11.533886 10.819151 9.446574 34 H 8.922533 10.197907 10.571142 9.742733 8.401227 35 H 11.125458 12.142501 12.048392 10.912607 9.775012 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306939 9.453771 9.565325 8.549972 7.267214 43 H 7.827238 9.079439 9.443456 8.635721 7.310739 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250285 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464718 9.390096 8.838492 11.407167 39 H 2.663520 14.570504 11.726210 11.011592 13.108752 40 H 2.667009 13.134244 11.431822 10.255640 11.027606 41 H 4.587230 10.723899 8.990738 7.845943 8.912945 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679642 7.083295 8.472445 10.382554 8.888104 43 H 3.386476 6.145433 7.774566 9.896362 9.167232 41 42 43 41 H 0.000000 42 H 6.529731 0.000000 43 H 6.794881 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429335271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076842262 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000038 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2489 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000092 -0.000000118 2 9 -0.000000896 0.000001085 0.000000347 3 9 0.000000512 -0.000000145 0.000000050 4 8 -0.000000805 -0.000000131 -0.000000203 5 1 -0.000000885 0.000000212 -0.000000060 6 7 -0.000001208 -0.000000504 -0.000000496 7 7 -0.000000505 -0.000000563 -0.000000385 8 7 -0.000000629 -0.000000611 -0.000000424 9 7 0.000000331 -0.000000045 -0.000000009 10 7 0.000001894 0.000000175 0.000000461 11 6 -0.000000838 -0.000000477 -0.000000398 12 6 -0.000001172 -0.000000541 -0.000000485 13 6 -0.000000375 -0.000000621 -0.000000334 14 6 -0.000000337 -0.000000045 -0.000000198 15 6 -0.000000224 0.000000082 0.000000109 16 6 -0.000000630 0.000000528 0.000000089 17 6 -0.000000576 0.000000795 0.000000269 18 6 -0.000000117 0.000000799 0.000000379 19 6 0.000000207 0.000000512 0.000000254 20 6 0.000000117 0.000000184 0.000000094 21 6 -0.000000003 -0.000000147 -0.000000103 22 6 -0.000000067 -0.000000042 0.000000021 23 6 -0.000000272 -0.000000016 -0.000000123 24 6 0.000000206 -0.000000038 0.000000077 25 6 0.000000546 0.000000025 0.000000122 26 6 0.000000448 0.000000012 0.000000063 27 6 0.000000766 0.000000072 0.000000194 28 6 0.000001255 0.000000087 0.000000292 29 6 0.000001374 0.000000124 0.000000338 30 6 0.000001028 0.000000052 0.000000223 31 6 0.000001593 0.000000145 0.000000385 32 1 -0.000000817 -0.000000479 -0.000000398 33 1 -0.000001343 -0.000000562 -0.000000523 34 1 -0.000000987 0.000000501 0.000000067 35 1 -0.000000069 0.000001061 0.000000513 36 1 0.000000355 -0.000000125 0.000000011 37 1 -0.000000463 -0.000000007 -0.000000102 38 1 0.000000076 -0.000000021 0.000000008 39 1 0.000000691 0.000000049 0.000000162 40 1 0.000001726 0.000000144 0.000000409 41 1 0.000001111 0.000000078 0.000000253 42 1 0.000000008 -0.000000684 -0.000000340 43 1 -0.000000452 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 164 out of a maximum of 236 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 164 DE= 4.14D-11 DEPred=-4.18D-12 R=-9.89D+00 Trust test=-9.89D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.93174550D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00006 -0.00006 -3.05951 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09467 -0.00000 0.00000 -0.00006 -0.00006 0.09461 D82 -3.04715 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.994281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355347 1.467775 3 9 0 3.056408 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823087 6.250514 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861751 7.604484 1.395130 12 6 0 4.718899 6.055219 2.782123 13 6 0 4.478856 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047945 2.330413 18 6 0 0.530554 9.442672 2.312196 19 6 0 1.358787 10.109761 3.179680 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764507 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071140 6.442371 12.153570 27 6 0 0.701851 6.923078 13.395557 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718278 9.178829 12.516166 30 6 0 1.087152 8.688148 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130798 0.459507 33 1 0 4.647517 5.110860 3.293013 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184773 9.941772 1.667765 36 1 0 2.662066 8.883323 6.635868 37 1 0 1.583623 4.618165 9.986174 38 1 0 1.213145 5.378378 12.028447 39 1 0 0.553238 6.244524 14.222607 40 1 0 0.579369 10.239678 12.664865 41 1 0 1.240845 9.359632 10.446724 42 1 0 4.764458 8.531462 5.012097 43 1 0 5.076211 6.831570 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259057 26 C 4.674702 10.800053 8.419963 7.289485 7.174661 27 C 6.049221 11.969802 9.430326 8.624889 8.502004 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235626 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884040 6.999970 6.936086 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836946 8.801011 7.132857 7.007023 39 H 6.735512 12.825379 10.453325 9.408152 9.270481 40 H 7.131294 11.589005 8.213114 9.008437 8.941292 41 H 4.941495 9.312414 5.944382 6.565593 6.533788 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959129 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111897 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331307 5.868821 7.741071 14.256651 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688041 38 H 11.178177 10.536921 9.464336 4.064024 5.616909 39 H 13.433998 12.586110 11.606033 5.807214 3.477360 40 H 12.605821 11.144083 10.552565 4.838313 3.483999 41 H 10.139396 8.736976 8.110036 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150914 7.278059 8.207483 27 C 12.719250 11.381337 9.383348 8.532277 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971815 10.977864 8.723317 7.906392 8.531142 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460161 9.911757 8.189050 7.324072 8.347381 39 H 13.599887 12.176750 10.261530 9.419156 10.328389 40 H 12.340582 11.502782 9.173370 8.396883 8.898941 41 H 9.905697 9.042240 6.747570 5.921354 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150817 11.123097 11.367435 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249584 10.209106 9.404619 8.571380 30 C 8.121514 8.986297 9.014969 8.226907 7.325936 31 C 11.740393 12.563288 12.574890 11.821203 10.999285 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976618 10.080029 10.554143 10.035331 8.985721 39 H 11.031970 12.028160 12.332337 11.727541 10.763998 40 H 9.855018 10.564328 10.383417 9.518042 8.774143 41 H 7.452867 8.249884 8.165901 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533886 10.819142 9.446565 34 H 8.922516 10.197892 10.571141 9.742746 8.401242 35 H 11.125432 12.142476 12.048388 10.912625 9.775032 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453786 9.565324 8.549953 7.267194 43 H 7.827261 9.079458 9.443455 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250280 5.575904 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505786 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033142 38 H 4.568980 12.464733 9.390117 8.838462 11.407123 39 H 2.663520 14.570514 11.726225 11.011568 13.108713 40 H 2.667009 13.134232 11.431807 10.255663 11.027641 41 H 4.587230 10.723887 8.990720 7.845972 8.912990 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210443 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472481 10.382579 8.888072 43 H 3.386477 6.145431 7.774610 9.896393 9.167198 41 42 43 41 H 0.000000 42 H 6.529692 0.000000 43 H 6.794839 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429366989 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076873999 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000053 -0.000030 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2792 1283. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000053 -0.000000209 2 9 -0.000000928 0.000001083 0.000000351 3 9 0.000000434 -0.000000159 -0.000000013 4 8 -0.000000830 -0.000000028 -0.000000203 5 1 -0.000000862 0.000000217 -0.000000079 6 7 -0.000001313 -0.000000499 -0.000000484 7 7 -0.000000409 -0.000000551 -0.000000330 8 7 -0.000000664 -0.000000545 -0.000000403 9 7 0.000000302 -0.000000035 0.000000125 10 7 0.000001883 0.000000176 0.000000455 11 6 -0.000000849 -0.000000554 -0.000000428 12 6 -0.000001047 -0.000000560 -0.000000498 13 6 -0.000000313 -0.000000566 -0.000000399 14 6 -0.000000392 -0.000000311 -0.000000079 15 6 -0.000000333 0.000000356 -0.000000047 16 6 -0.000000648 0.000000458 0.000000153 17 6 -0.000000533 0.000000781 0.000000283 18 6 -0.000000129 0.000000814 0.000000347 19 6 0.000000254 0.000000431 0.000000331 20 6 0.000000174 0.000000188 0.000000134 21 6 0.000000026 -0.000000098 -0.000000002 22 6 -0.000000018 -0.000000122 -0.000000128 23 6 -0.000000298 -0.000000039 0.000000012 24 6 0.000000191 0.000000017 -0.000000041 25 6 0.000000563 0.000000020 0.000000123 26 6 0.000000437 0.000000030 0.000000134 27 6 0.000000811 0.000000019 0.000000164 28 6 0.000001240 0.000000121 0.000000292 29 6 0.000001353 0.000000093 0.000000285 30 6 0.000001005 0.000000084 0.000000245 31 6 0.000001608 0.000000148 0.000000410 32 1 -0.000000824 -0.000000473 -0.000000388 33 1 -0.000001327 -0.000000553 -0.000000553 34 1 -0.000000971 0.000000513 0.000000034 35 1 -0.000000057 0.000001075 0.000000498 36 1 0.000000380 -0.000000156 -0.000000004 37 1 -0.000000468 -0.000000011 -0.000000088 38 1 0.000000104 -0.000000017 0.000000008 39 1 0.000000705 0.000000058 0.000000169 40 1 0.000001711 0.000000139 0.000000411 41 1 0.000001091 0.000000062 0.000000253 42 1 0.000000004 -0.000000723 -0.000000340 43 1 -0.000000481 -0.000000829 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 165 out of a maximum of 236 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 165 DE= -1.18D-11 DEPred=-7.99D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.96139693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05951 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08192 D81 0.09461 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.550338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230118 5.329646 7.763646 2 9 0 -0.202200 7.355377 1.467773 3 9 0 3.056430 10.102784 4.835389 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714517 5.058412 6 7 0 4.823076 6.250501 1.485234 7 7 0 4.793589 8.246658 2.542668 8 7 0 4.713247 7.233136 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905143 11 6 0 4.861751 7.604471 1.395132 12 6 0 4.718889 6.055206 2.782123 13 6 0 4.478857 7.502934 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347464 3.270810 17 6 0 0.558524 8.047968 2.330412 18 6 0 0.530574 9.442694 2.312196 19 6 0 1.358812 10.109775 3.179682 20 6 0 2.142558 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764487 5.490336 9.380834 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071206 6.442377 12.153587 27 6 0 0.701919 6.923083 13.395575 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718210 9.178822 12.516150 30 6 0 1.087084 8.688142 11.278258 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130785 0.459509 33 1 0 4.647501 5.110846 3.293011 34 1 0 1.282531 6.268998 3.235240 35 1 0 -0.184747 9.941802 1.667764 36 1 0 2.662080 8.883320 6.635871 37 1 0 1.583589 4.618167 9.986168 38 1 0 1.213269 5.378390 12.028476 39 1 0 0.553360 6.244534 14.222638 40 1 0 0.579249 10.239666 12.664837 41 1 0 1.240725 9.359622 10.446694 42 1 0 4.764467 8.531445 5.012101 43 1 0 5.076205 6.831549 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565241 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568127 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800081 8.419959 7.289485 7.174674 27 C 6.049220 11.969828 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235602 8.081774 8.380195 8.300453 30 C 4.993849 9.984195 6.884047 6.999969 6.936076 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836996 8.801002 7.132856 7.007045 39 H 6.735512 12.825421 10.453320 9.408152 9.270498 40 H 7.131293 11.588962 8.213125 9.008437 8.941278 41 H 4.941493 9.312361 5.944394 6.565592 6.533769 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613073 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814250 10.111910 4.202460 3.503208 30 C 10.761183 9.499665 8.764424 2.821173 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223930 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178159 10.536898 9.464310 4.064019 5.616910 39 H 13.433986 12.586094 11.606015 5.807212 3.477361 40 H 12.605833 11.144104 10.552587 4.838317 3.483999 41 H 10.139410 8.737000 8.110062 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984422 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063788 8.150897 7.278055 8.207491 27 C 12.719242 11.381328 9.383335 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977873 8.723333 7.906396 8.531136 30 C 10.634784 9.607636 7.385554 6.537024 7.205309 31 C 14.322270 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460142 9.911735 8.189019 7.324065 8.347394 39 H 13.599874 12.176735 10.261507 9.419153 10.328401 40 H 12.340597 11.502798 9.173397 8.396889 8.898930 41 H 9.905714 9.042259 6.747604 5.921361 6.465525 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380231 26 C 8.931503 9.966721 10.302774 9.698633 8.690245 27 C 10.150833 11.123118 11.367457 10.721519 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442439 10.249565 10.209089 9.404610 8.571376 30 C 8.121497 8.986276 9.014950 8.226896 7.325931 31 C 11.740393 12.563290 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976647 10.080069 10.554181 10.035354 8.985731 39 H 11.031994 12.028193 12.332371 11.727562 10.764009 40 H 9.854993 10.564294 10.383386 9.518023 8.774136 41 H 7.452834 8.249841 8.165860 7.306582 6.442615 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483436 7.727958 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647418 10.996073 11.533886 10.819152 9.446575 34 H 8.922534 10.197908 10.571142 9.742732 8.401226 35 H 11.125460 12.142503 12.048392 10.912605 9.775010 36 H 6.239734 7.306049 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565325 8.549974 7.267216 43 H 7.827236 9.079437 9.443456 8.635724 7.310741 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955301 4.960926 3.559168 0.000000 35 H 13.250285 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464717 9.390095 8.838494 11.407170 39 H 2.663520 14.570503 11.726209 11.011594 13.108755 40 H 2.667009 13.134245 11.431823 10.255637 11.027603 41 H 4.587230 10.723900 8.990740 7.845940 8.912941 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521219 6.307552 4.943575 4.288181 0.000000 41 H 4.095057 4.776089 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472442 10.382552 8.888107 43 H 3.386475 6.145434 7.774563 9.896360 9.167235 41 42 43 41 H 0.000000 42 H 6.529735 0.000000 43 H 6.794885 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429510026 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077017012 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000057 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2124 382. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000101 -0.000000086 2 9 -0.000000889 0.000001086 0.000000346 3 9 0.000000535 -0.000000132 0.000000068 4 8 -0.000000793 -0.000000143 -0.000000202 5 1 -0.000000893 0.000000209 -0.000000058 6 7 -0.000001191 -0.000000502 -0.000000500 7 7 -0.000000521 -0.000000568 -0.000000401 8 7 -0.000000627 -0.000000630 -0.000000424 9 7 0.000000342 -0.000000049 -0.000000044 10 7 0.000001899 0.000000172 0.000000455 11 6 -0.000000834 -0.000000456 -0.000000398 12 6 -0.000001191 -0.000000537 -0.000000479 13 6 -0.000000390 -0.000000637 -0.000000317 14 6 -0.000000323 0.000000022 -0.000000226 15 6 -0.000000210 0.000000006 0.000000137 16 6 -0.000000615 0.000000550 0.000000087 17 6 -0.000000582 0.000000820 0.000000267 18 6 -0.000000112 0.000000790 0.000000392 19 6 0.000000177 0.000000536 0.000000211 20 6 0.000000099 0.000000166 0.000000089 21 6 -0.000000008 -0.000000163 -0.000000127 22 6 -0.000000077 -0.000000018 0.000000049 23 6 -0.000000265 -0.000000020 -0.000000153 24 6 0.000000203 -0.000000051 0.000000102 25 6 0.000000544 0.000000024 0.000000124 26 6 0.000000451 0.000000006 0.000000045 27 6 0.000000760 0.000000076 0.000000199 28 6 0.000001259 0.000000077 0.000000289 29 6 0.000001377 0.000000137 0.000000345 30 6 0.000001035 0.000000042 0.000000214 31 6 0.000001584 0.000000152 0.000000399 32 1 -0.000000815 -0.000000481 -0.000000400 33 1 -0.000001348 -0.000000565 -0.000000515 34 1 -0.000000990 0.000000501 0.000000073 35 1 -0.000000065 0.000001054 0.000000522 36 1 0.000000351 -0.000000122 0.000000013 37 1 -0.000000460 -0.000000004 -0.000000106 38 1 0.000000070 -0.000000019 0.000000010 39 1 0.000000688 0.000000046 0.000000163 40 1 0.000001728 0.000000149 0.000000410 41 1 0.000001114 0.000000082 0.000000253 42 1 0.000000009 -0.000000681 -0.000000341 43 1 -0.000000444 -0.000000826 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 166 out of a maximum of 236 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 166 DE= 1.91D-11 DEPred=-9.55D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.31970399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44679 0.55321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 0.00000 -0.00000 1.55282 A2 1.89901 0.00000 -0.00000 0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 0.00000 -0.00000 1.93469 A16 1.87749 0.00000 -0.00000 0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 -0.00000 0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 0.00000 1.94266 A23 1.95929 -0.00000 -0.00000 0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 0.00000 2.08976 A35 2.12443 0.00000 -0.00000 0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 -0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 -0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 -0.00004 -0.00000 -0.00004 -3.05948 D80 0.08192 -0.00000 -0.00004 -0.00000 -0.00004 0.08188 D81 0.09467 -0.00000 -0.00004 -0.00000 -0.00004 0.09464 D82 -3.04715 -0.00000 -0.00004 -0.00000 -0.00004 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.016295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230131 5.329646 7.763648 2 9 0 -0.202201 7.355360 1.467774 3 9 0 3.056418 10.102785 4.835386 4 8 0 2.796158 5.892593 5.092505 5 1 0 1.848814 5.714513 5.058415 6 7 0 4.823082 6.250508 1.485234 7 7 0 4.793585 8.246666 2.542666 8 7 0 4.713247 7.233144 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861751 7.604478 1.395131 12 6 0 4.718895 6.055213 2.782123 13 6 0 4.478857 7.502942 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347456 3.270811 17 6 0 0.558520 8.047955 2.330413 18 6 0 0.530563 9.442682 2.312197 19 6 0 1.358798 10.109767 3.179681 20 6 0 2.142548 9.441789 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764497 5.490336 9.380835 24 6 0 1.654690 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071169 6.442374 12.153578 27 6 0 0.701881 6.923080 13.395565 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718247 9.178826 12.516159 30 6 0 1.087122 8.688145 11.278267 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948569 8.130792 0.459507 33 1 0 4.647510 5.110854 3.293012 34 1 0 1.282535 6.268990 3.235242 35 1 0 -0.184761 9.941785 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583607 4.618166 9.986171 38 1 0 1.213200 5.378384 12.028460 39 1 0 0.553292 6.244528 14.222621 40 1 0 0.579316 10.239672 12.664853 41 1 0 1.240792 9.359627 10.446711 42 1 0 4.764462 8.531455 5.012099 43 1 0 5.076209 6.831561 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565238 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800065 8.419961 7.289485 7.174667 27 C 6.049220 11.969813 9.430325 8.624889 8.502009 28 C 6.750805 12.172615 9.283895 9.111701 9.004500 29 C 6.299867 11.235615 8.081770 8.380195 8.300457 30 C 4.993849 9.984210 6.884043 6.999970 6.936082 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049532 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123838 7.666864 5.200232 5.055205 38 H 4.384648 10.836968 8.801007 7.132857 7.007033 39 H 6.735512 12.825398 10.453323 9.408152 9.270489 40 H 7.131294 11.588986 8.213119 9.008437 8.941286 41 H 4.941494 9.312390 5.944387 6.565593 6.533780 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852852 17 C 4.704427 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310491 10.463339 9.483648 3.708946 4.818798 27 C 12.621118 11.673874 10.744353 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814243 10.111903 4.202458 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821625 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088806 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741072 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688038 38 H 11.178169 10.536910 9.464325 4.064022 5.616910 39 H 13.433993 12.586103 11.606025 5.807213 3.477361 40 H 12.605826 11.144093 10.552575 4.838315 3.483999 41 H 10.139403 8.736987 8.110047 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465739 10.063794 8.150906 7.278057 8.207486 27 C 12.719247 11.381333 9.383342 8.532276 9.396849 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971819 10.977868 8.723324 7.906394 8.531139 30 C 10.634780 9.607631 7.385544 6.537022 7.205312 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460153 9.911747 8.189036 7.324069 8.347387 39 H 13.599881 12.176743 10.261520 9.419155 10.328394 40 H 12.340589 11.502789 9.173382 8.396885 8.898936 41 H 9.905705 9.042248 6.747585 5.921357 6.465533 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809569 9.052882 8.381134 7.380230 26 C 8.931493 9.966708 10.302761 9.698625 8.690241 27 C 10.150824 11.123106 11.367445 10.721511 9.768427 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442447 10.249576 10.209098 9.404615 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678244 4.772806 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976631 10.080046 10.554160 10.035341 8.985725 39 H 11.031980 12.028175 12.332352 11.727550 10.764003 40 H 9.855007 10.564313 10.383403 9.518033 8.774140 41 H 7.452852 8.249865 8.165883 7.306597 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169790 5.894542 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435283 13.668742 13.850003 12.820173 11.500738 33 H 9.647424 10.996078 11.533886 10.819147 9.446570 34 H 8.922524 10.197899 10.571141 9.742740 8.401235 35 H 11.125444 12.142488 12.048389 10.912616 9.775022 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306948 9.453779 9.565325 8.549962 7.267204 43 H 7.827250 9.079449 9.443456 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250282 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033142 38 H 4.568981 12.464726 9.390107 8.838476 11.407144 39 H 2.663520 14.570509 11.726218 11.011579 13.108731 40 H 2.667009 13.134238 11.431814 10.255651 11.027624 41 H 4.587230 10.723893 8.990729 7.845958 8.912968 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210447 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095048 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472464 10.382567 8.888087 43 H 3.386476 6.145433 7.774589 9.896378 9.167215 41 42 43 41 H 0.000000 42 H 6.529711 0.000000 43 H 6.794860 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429378388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076885389 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2866 2700. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.87D-09 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000073 -0.000000146 2 9 -0.000000908 0.000001085 0.000000350 3 9 0.000000485 -0.000000144 0.000000029 4 8 -0.000000816 -0.000000084 -0.000000202 5 1 -0.000000875 0.000000213 -0.000000069 6 7 -0.000001255 -0.000000501 -0.000000491 7 7 -0.000000462 -0.000000556 -0.000000364 8 7 -0.000000647 -0.000000587 -0.000000413 9 7 0.000000323 -0.000000033 0.000000044 10 7 0.000001887 0.000000178 0.000000467 11 6 -0.000000842 -0.000000509 -0.000000412 12 6 -0.000001117 -0.000000550 -0.000000491 13 6 -0.000000349 -0.000000601 -0.000000360 14 6 -0.000000361 -0.000000153 -0.000000145 15 6 -0.000000272 0.000000186 0.000000039 16 6 -0.000000634 0.000000504 0.000000119 17 6 -0.000000558 0.000000794 0.000000277 18 6 -0.000000124 0.000000795 0.000000364 19 6 0.000000217 0.000000495 0.000000275 20 6 0.000000142 0.000000171 0.000000114 21 6 0.000000011 -0.000000129 -0.000000062 22 6 -0.000000045 -0.000000078 -0.000000049 23 6 -0.000000283 -0.000000031 -0.000000073 24 6 0.000000199 -0.000000026 0.000000025 25 6 0.000000554 0.000000023 0.000000125 26 6 0.000000440 0.000000017 0.000000115 27 6 0.000000781 0.000000100 0.000000191 28 6 0.000001241 0.000000108 0.000000318 29 6 0.000001353 0.000000082 0.000000357 30 6 0.000001012 0.000000081 0.000000245 31 6 0.000001625 0.000000114 0.000000310 32 1 -0.000000820 -0.000000477 -0.000000394 33 1 -0.000001337 -0.000000558 -0.000000536 34 1 -0.000000980 0.000000508 0.000000054 35 1 -0.000000061 0.000001067 0.000000508 36 1 0.000000366 -0.000000138 0.000000005 37 1 -0.000000464 -0.000000006 -0.000000097 38 1 0.000000091 -0.000000020 0.000000006 39 1 0.000000703 0.000000056 0.000000152 40 1 0.000001721 0.000000132 0.000000402 41 1 0.000001101 0.000000071 0.000000248 42 1 0.000000007 -0.000000700 -0.000000341 43 1 -0.000000465 -0.000000826 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000007 Search for a local minimum. Step number 167 out of a maximum of 236 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 167 DE= -3.14D-11 DEPred=-1.02D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.06779686D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05948 0.00000 0.00000 0.00001 0.00001 -3.05948 D80 0.08188 0.00000 0.00000 0.00001 0.00001 0.08189 D81 0.09464 0.00000 0.00000 0.00001 0.00001 0.09464 D82 -3.04719 0.00000 0.00000 0.00001 0.00001 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.153832D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230129 5.329646 7.763648 2 9 0 -0.202201 7.355363 1.467774 3 9 0 3.056420 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848813 5.714514 5.058414 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793586 8.246665 2.542667 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905142 11 6 0 4.861751 7.604477 1.395131 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478857 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087087 8.056260 4.170714 16 6 0 1.292216 7.347457 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530565 9.442684 2.312197 19 6 0 1.358801 10.109768 3.179681 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071176 6.442374 12.153579 27 6 0 0.701888 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718240 9.178825 12.516157 30 6 0 1.087115 8.688145 11.278266 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130791 0.459508 33 1 0 4.647508 5.110853 3.293012 34 1 0 1.282534 6.268991 3.235242 35 1 0 -0.184759 9.941788 1.667765 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583604 4.618166 9.986171 38 1 0 1.213213 5.378385 12.028463 39 1 0 0.553305 6.244529 14.222624 40 1 0 0.579303 10.239671 12.664850 41 1 0 1.240779 9.359626 10.446707 42 1 0 4.764463 8.531453 5.012099 43 1 0 5.076208 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153182 4.679869 7 N 6.506839 5.187263 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554879 11.565239 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674701 10.800068 8.419961 7.289485 7.174668 27 C 6.049220 11.969816 9.430324 8.624889 8.502011 28 C 6.750805 12.172616 9.283895 9.111701 9.004500 29 C 6.299867 11.235613 8.081771 8.380195 8.300456 30 C 4.993849 9.984207 6.884043 6.999969 6.936081 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281715 5.305499 5.159196 5.577371 6.049531 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421530 9.123838 7.666864 5.200232 5.055205 38 H 4.384648 10.836973 8.801006 7.132856 7.007036 39 H 6.735512 12.825402 10.453322 9.408152 9.270491 40 H 7.131294 11.588981 8.213120 9.008437 8.941284 41 H 4.941494 9.312385 5.944389 6.565593 6.533778 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852852 17 C 4.704427 4.245034 4.375070 6.593153 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285017 8.389393 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621118 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761180 9.499659 8.764417 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741072 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688038 38 H 11.178167 10.536908 9.464322 4.064021 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477360 40 H 12.605827 11.144095 10.552577 4.838315 3.483999 41 H 10.139404 8.736989 8.110050 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719246 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971820 10.977869 8.723326 7.906394 8.531138 30 C 10.634781 9.607632 7.385546 6.537022 7.205312 31 C 14.322269 13.208061 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460151 9.911745 8.189033 7.324068 8.347388 39 H 13.599880 12.176741 10.261517 9.419154 10.328396 40 H 12.340590 11.502791 9.173385 8.396886 8.898935 41 H 9.905706 9.042250 6.747589 5.921358 6.465532 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052882 8.381134 7.380230 26 C 8.931495 9.966710 10.302763 9.698627 8.690242 27 C 10.150826 11.123108 11.367447 10.721513 9.768428 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442446 10.249574 10.209097 9.404614 8.571378 30 C 8.121505 8.986285 9.014958 8.226901 7.325933 31 C 11.740393 12.563289 12.574892 11.821205 10.999286 32 H 4.678243 4.772806 4.967120 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976634 10.080051 10.554164 10.035344 8.985726 39 H 11.031983 12.028178 12.332356 11.727552 10.764004 40 H 9.855004 10.564309 10.383400 9.518031 8.774139 41 H 7.452849 8.249860 8.165878 7.306594 6.442620 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755465 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647422 10.996077 11.533886 10.819148 9.446571 34 H 8.922526 10.197901 10.571142 9.742738 8.401233 35 H 11.125447 12.142491 12.048390 10.912614 9.775020 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208805 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267206 43 H 7.827247 9.079447 9.443456 8.635714 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960928 3.559167 0.000000 35 H 13.250282 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033142 38 H 4.568981 12.464724 9.390105 8.838479 11.407149 39 H 2.663520 14.570508 11.726216 11.011582 13.108736 40 H 2.667009 13.134239 11.431816 10.255649 11.027620 41 H 4.587230 10.723894 8.990731 7.845955 8.912963 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472460 10.382564 8.888091 43 H 3.386476 6.145433 7.774584 9.896375 9.167218 41 42 43 41 H 0.000000 42 H 6.529716 0.000000 43 H 6.794864 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429466507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076973505 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000006 0.000003 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3138 3017. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000536 -0.000000118 -0.000000285 2 9 -0.000000874 0.000001134 0.000000401 3 9 0.000000442 -0.000000199 -0.000000030 4 8 -0.000000758 -0.000000083 -0.000000211 5 1 -0.000000924 0.000000209 -0.000000054 6 7 -0.000001251 -0.000000486 -0.000000496 7 7 -0.000000483 -0.000000568 -0.000000392 8 7 -0.000000639 -0.000000580 -0.000000425 9 7 0.000000306 0.000000168 0.000000058 10 7 0.000001879 0.000000190 0.000000495 11 6 -0.000000837 -0.000000483 -0.000000399 12 6 -0.000001122 -0.000000551 -0.000000486 13 6 -0.000000368 -0.000000615 -0.000000380 14 6 -0.000000297 -0.000000164 -0.000000297 15 6 -0.000000356 0.000000338 -0.000000038 16 6 -0.000000670 0.000000500 0.000000089 17 6 -0.000000504 0.000000925 0.000000288 18 6 0.000000057 0.000001125 0.000000568 19 6 0.000000184 -0.000000389 0.000000250 20 6 -0.000000008 0.000000537 -0.000000031 21 6 0.000000067 -0.000000075 -0.000000197 22 6 -0.000000073 -0.000000186 -0.000000011 23 6 -0.000000304 -0.000000068 0.000000018 24 6 0.000000172 -0.000000119 0.000000160 25 6 0.000000553 0.000000045 0.000000110 26 6 0.000000425 -0.000000001 0.000000152 27 6 0.000000767 0.000000113 0.000000203 28 6 0.000001241 0.000000112 0.000000320 29 6 0.000001358 0.000000087 0.000000378 30 6 0.000001015 0.000000112 0.000000251 31 6 0.000001625 0.000000111 0.000000304 32 1 -0.000000820 -0.000000490 -0.000000378 33 1 -0.000001338 -0.000000570 -0.000000527 34 1 -0.000000977 0.000000501 0.000000059 35 1 -0.000000016 0.000000996 0.000000564 36 1 0.000000359 -0.000000051 0.000000028 37 1 -0.000000482 -0.000000091 -0.000000042 38 1 0.000000087 -0.000000066 -0.000000009 39 1 0.000000690 0.000000039 0.000000161 40 1 0.000001731 0.000000148 0.000000402 41 1 0.000001119 0.000000093 0.000000218 42 1 0.000000005 -0.000000682 -0.000000328 43 1 -0.000000446 -0.000000849 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000071 Search for a local minimum. Step number 168 out of a maximum of 236 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 168 Trust test= 0.00D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.36479873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59347 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00005 -0.00005 -3.05953 D80 0.08189 -0.00000 0.00000 -0.00005 -0.00005 0.08184 D81 0.09464 -0.00000 0.00000 -0.00005 -0.00005 0.09459 D82 -3.04718 -0.00000 0.00000 -0.00005 -0.00005 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.714762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230147 5.329646 7.763652 2 9 0 -0.202205 7.355340 1.467781 3 9 0 3.056407 10.102786 4.835382 4 8 0 2.796170 5.892593 5.092506 5 1 0 1.848827 5.714507 5.058421 6 7 0 4.823086 6.250519 1.485231 7 7 0 4.793579 8.246677 2.542663 8 7 0 4.713248 7.233154 3.432936 9 7 0 1.924711 7.702225 8.771194 10 7 0 -0.168765 9.200849 15.905138 11 6 0 4.861747 7.604489 1.395128 12 6 0 4.718901 6.055224 2.782120 13 6 0 4.478859 7.502951 4.825538 14 6 0 2.993715 7.285386 5.184842 15 6 0 2.087084 8.056254 4.170715 16 6 0 1.292215 7.347446 3.270815 17 6 0 0.558513 8.047940 2.330417 18 6 0 0.530549 9.442666 2.312200 19 6 0 1.358783 10.109755 3.179681 20 6 0 2.142538 9.441784 4.068038 21 6 0 2.642665 7.810298 6.510543 22 6 0 2.259812 7.094262 7.630109 23 6 0 1.764511 5.490334 9.380838 24 6 0 1.654695 6.828314 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071122 6.442370 12.153567 27 6 0 0.701833 6.923078 13.395553 28 6 0 0.522755 8.296412 13.582286 29 6 0 0.718292 9.178831 12.516168 30 6 0 1.087168 8.688149 11.278278 31 6 0 0.141115 8.796497 14.864431 32 1 0 4.948560 8.130803 0.459504 33 1 0 4.647522 5.110864 3.293010 34 1 0 1.282540 6.268980 3.235248 35 1 0 -0.184781 9.941765 1.667771 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583629 4.618164 9.986175 38 1 0 1.213114 5.378375 12.028441 39 1 0 0.553206 6.244523 14.222600 40 1 0 0.579396 10.239681 12.664870 41 1 0 1.240874 9.359633 10.446729 42 1 0 4.764459 8.531466 5.012096 43 1 0 5.076216 6.831573 5.439855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787887 4.926308 4.226058 0.000000 5 H 2.758949 4.448793 4.556862 0.964538 0.000000 6 N 6.854918 5.145336 5.402280 4.153183 4.679872 7 N 6.506841 5.187265 3.423371 4.004129 4.627362 8 N 5.342680 5.295134 3.598161 2.868181 3.626761 9 N 2.595683 7.614719 4.747004 4.191295 4.212062 10 N 9.328708 14.554871 11.565238 11.689670 11.570502 11 C 7.256605 5.070598 4.619100 4.568129 5.105823 12 C 5.615693 5.256908 4.833480 3.010187 3.678988 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325390 4.902585 2.839683 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013663 2.341855 3.626588 2.774353 2.484319 17 C 6.301073 1.342583 4.091053 4.157134 3.814685 18 C 7.037322 2.367890 3.630725 5.046401 4.814432 19 C 6.679934 3.599179 2.371354 4.848653 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867780 21 C 2.809642 5.807730 2.869295 2.389976 2.670426 22 C 1.769911 6.641083 4.182856 2.858517 2.947238 23 C 1.690542 8.364370 6.603400 4.428987 4.329048 24 C 2.555285 8.505828 6.071008 4.887393 4.827536 25 C 3.984972 9.724756 7.069513 6.342645 6.259055 26 C 4.674703 10.800041 8.419967 7.289487 7.174657 27 C 6.049222 11.969790 9.430329 8.624891 8.502000 28 C 6.750807 12.172609 9.283895 9.111702 9.004497 29 C 6.299869 11.235626 8.081767 8.380197 8.300460 30 C 4.993850 9.984223 6.884040 6.999971 6.936086 31 C 8.173383 13.478317 10.525548 10.534348 10.419826 32 H 8.281716 5.305502 5.159192 5.577372 6.049534 33 H 5.087063 5.647033 5.461671 2.697553 3.363593 34 H 4.720884 2.551193 4.517201 2.425314 1.987984 35 H 8.016439 2.594204 4.534863 6.083640 5.788072 36 H 3.753275 6.103107 2.210056 3.368147 3.631954 37 H 2.421529 9.123835 7.666866 5.200233 5.055202 38 H 4.384650 10.836930 8.801017 7.132859 7.007018 39 H 6.735514 12.825364 10.453328 9.408154 9.270476 40 H 7.131295 11.589009 8.213112 9.008438 8.941293 41 H 4.941495 9.312421 5.944381 6.565594 6.533790 42 H 4.923967 6.213952 2.327600 3.293065 4.054418 43 H 3.969373 6.626721 3.891767 2.490169 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974540 6.879057 6.040941 0.000000 10 N 15.542095 14.286043 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939905 15.440038 12 C 1.315643 2.205761 1.345776 6.810956 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254957 3.338367 2.455340 3.765428 11.339974 15 C 4.237712 3.164163 2.849306 4.616938 12.003984 16 C 4.105923 3.687597 3.426779 5.547981 12.852847 17 C 4.704428 4.245035 4.375071 6.593150 13.642990 18 C 5.412906 4.433614 4.861375 6.833113 13.613062 19 C 5.455846 3.959126 4.426218 6.114041 12.848998 20 C 4.903101 3.283758 3.448181 5.019282 12.063047 21 C 5.695692 4.534416 3.753941 2.374380 9.904351 22 C 6.711319 5.799150 4.863631 1.335660 8.877600 23 C 8.501375 7.970779 6.863673 2.299955 7.750610 24 C 8.871698 7.989652 7.031742 1.340902 6.842422 25 C 10.289104 9.285018 8.389396 2.432669 5.374358 26 C 11.310500 10.463349 9.483661 3.708948 4.818798 27 C 12.621126 11.673882 10.744363 4.846359 3.499171 28 C 13.000663 11.837047 11.031774 5.046299 2.586861 29 C 12.128722 10.814235 10.111896 4.202456 3.503208 30 C 10.761174 9.499649 8.764408 2.821168 4.821624 31 C 14.401592 13.182325 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306428 33 H 2.144224 3.227642 2.127913 6.643746 14.106395 34 H 3.949476 4.088808 3.569099 5.754414 13.085421 35 H 6.223933 5.331307 5.868822 7.741067 14.256642 36 H 6.175007 4.658646 4.145982 2.549177 9.697102 37 H 9.242549 8.881203 7.718655 3.332260 7.688043 38 H 11.178184 10.536929 9.464346 4.064026 5.616909 39 H 13.434004 12.586115 11.606041 5.807215 3.477360 40 H 12.605817 11.144078 10.552561 4.838312 3.483999 41 H 10.139392 8.736970 8.110030 2.453987 5.639726 42 H 4.200586 2.485971 2.044989 4.783579 11.976775 43 H 4.005090 3.236683 2.078638 4.667745 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549091 2.561729 1.394291 17 C 4.425972 4.635060 4.678862 3.828764 2.392340 18 C 4.793662 5.407207 5.066411 4.355814 2.792672 19 C 4.661732 5.280878 4.386245 3.830240 2.393624 20 C 4.232516 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775352 5.534412 3.599558 2.560171 3.594812 23 C 8.822363 7.251938 5.671779 4.726472 5.816647 24 C 8.984425 7.652584 5.718225 4.781011 5.730809 25 C 10.335724 9.076476 7.034700 6.144089 6.998099 26 C 11.465747 10.063805 8.150921 7.278061 8.207480 27 C 12.719253 11.381343 9.383355 8.532278 9.396843 28 C 12.955015 11.801446 9.641627 8.811633 9.543714 29 C 11.971813 10.977863 8.723315 7.906392 8.531141 30 C 10.634774 9.607625 7.385534 6.537020 7.205316 31 C 14.322268 13.208063 11.012205 10.203687 10.894509 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240324 3.472692 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137495 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663012 37 H 9.668004 7.987082 6.583049 5.670558 6.774475 38 H 11.460168 9.911766 8.189062 7.324075 8.347378 39 H 13.599892 12.176757 10.261538 9.419159 10.328386 40 H 12.340577 11.502779 9.173365 8.396881 8.898941 41 H 9.905692 9.042236 6.747564 5.921353 6.465542 42 H 3.735131 3.332663 1.083611 2.172116 2.846416 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764614 2.369127 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540309 4.676924 4.975113 4.246234 2.979549 22 C 4.472560 5.647181 6.065106 5.450813 4.267666 23 C 6.403461 7.596329 8.192023 7.743256 6.631946 24 C 6.511738 7.600297 7.965217 7.351655 6.274728 25 C 7.810260 8.809564 9.052877 8.381130 7.380228 26 C 8.931479 9.966689 10.302742 9.698613 8.690236 27 C 10.150811 11.123088 11.367426 10.721499 9.768421 28 C 10.383594 11.254668 11.328230 10.592513 9.718873 29 C 9.442453 10.249584 10.209105 9.404618 8.571379 30 C 8.121514 8.986298 9.014969 8.226907 7.325936 31 C 11.740388 12.563282 12.574884 11.821199 10.999282 32 H 4.678245 4.772808 4.967121 4.919565 4.755412 33 H 4.032478 5.125719 6.056069 5.984778 5.062853 34 H 1.079096 2.123119 3.389660 3.841934 3.391139 35 H 3.388475 2.139663 1.084475 2.167183 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678721 37 H 7.254651 8.451323 9.125497 8.748514 7.655328 38 H 8.976609 10.080017 10.554132 10.035324 8.985719 39 H 11.031961 12.028148 12.332326 11.727533 10.763995 40 H 9.855019 10.564330 10.383419 9.518042 8.774143 41 H 7.452871 8.249889 8.165906 7.306612 6.442628 42 H 4.060842 5.011504 5.103501 4.177005 2.931620 43 H 4.391983 5.617631 6.104353 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527813 2.222169 1.392762 0.000000 25 C 4.798737 3.597925 2.544074 1.468298 0.000000 26 C 6.015371 4.722247 3.012504 2.501696 1.397113 27 C 7.208144 5.974692 4.393173 3.767573 2.414581 28 C 7.398639 6.315927 5.202710 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779562 2.472148 1.397651 31 C 8.775978 7.727994 6.605749 5.683723 4.215656 32 H 6.483437 7.727960 9.833639 9.944390 11.271183 33 H 4.653914 5.333429 6.746659 7.322657 8.772076 34 H 3.866932 4.577222 6.213442 6.550991 7.915307 35 H 5.999171 7.045125 9.116270 8.855909 9.879648 36 H 1.080493 2.085921 4.455653 3.866039 4.915661 37 H 4.836455 3.484155 1.076955 2.223689 2.928879 38 H 6.197181 4.835821 2.706727 2.735118 2.157627 39 H 8.142070 6.862615 5.047644 4.641449 3.395056 40 H 6.930708 6.169787 5.894544 4.613053 3.395227 41 H 4.456346 3.755461 4.047443 2.657422 2.139827 42 H 2.695818 3.897795 6.110162 5.919053 7.109617 43 H 2.833098 3.577478 5.319555 5.504436 6.824498 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435290 13.668747 13.850002 12.820167 11.500732 33 H 9.647436 10.996089 11.533890 10.819143 9.446565 34 H 8.922509 10.197885 10.571137 9.742746 8.401243 35 H 11.125420 12.142464 12.048380 10.912623 9.775032 36 H 6.239740 7.306054 7.292040 6.200284 4.906156 37 H 2.878885 4.208806 5.252330 5.286715 4.298928 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306965 9.453793 9.565326 8.549950 7.267190 43 H 7.827272 9.079468 9.443460 8.635701 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953355 4.152037 0.000000 34 H 11.955296 4.960932 3.559167 0.000000 35 H 13.250271 5.575902 7.023543 4.254335 0.000000 36 H 8.606509 6.628861 5.417396 4.505786 5.822958 37 H 6.583062 10.696675 7.377579 6.956354 10.033138 38 H 4.568980 12.464739 9.390127 8.838452 11.407108 39 H 2.663520 14.570518 11.726233 11.011559 13.108698 40 H 2.667009 13.134227 11.431805 10.255664 11.027643 41 H 4.587230 10.723881 8.990717 7.845976 8.912995 42 H 10.886416 4.573895 3.830071 4.516613 6.137461 43 H 10.818447 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592721 2.210442 0.000000 39 H 8.304761 4.653398 2.449495 0.000000 40 H 6.521203 6.307563 4.943575 4.288181 0.000000 41 H 4.095037 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083296 8.472493 10.382588 8.888065 43 H 3.386478 6.145436 7.774626 9.896406 9.167193 41 42 43 41 H 0.000000 42 H 6.529683 0.000000 43 H 6.794831 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429270470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076777475 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2776 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2855 2040. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000000016 -0.000000056 2 9 -0.000000993 0.000001008 0.000000260 3 9 0.000000486 -0.000000132 0.000000063 4 8 -0.000000929 -0.000000020 -0.000000183 5 1 -0.000000776 0.000000228 -0.000000086 6 7 -0.000001291 -0.000000507 -0.000000466 7 7 -0.000000410 -0.000000508 -0.000000281 8 7 -0.000000677 -0.000000584 -0.000000413 9 7 0.000000285 -0.000000265 0.000000239 10 7 0.000001889 0.000000169 0.000000442 11 6 -0.000000849 -0.000000628 -0.000000455 12 6 -0.000001063 -0.000000544 -0.000000518 13 6 -0.000000288 -0.000000529 -0.000000336 14 6 -0.000000469 -0.000000364 -0.000000073 15 6 -0.000000229 0.000000241 0.000000072 16 6 -0.000000572 0.000000427 0.000000212 17 6 -0.000000592 0.000000562 0.000000275 18 6 -0.000000323 0.000000608 0.000000118 19 6 0.000000386 0.000001255 0.000000454 20 6 0.000000296 -0.000000130 0.000000243 21 6 -0.000000034 -0.000000123 0.000000185 22 6 -0.000000002 -0.000000059 -0.000000167 23 6 -0.000000296 0.000000079 -0.000000057 24 6 0.000000225 0.000000113 -0.000000174 25 6 0.000000566 -0.000000011 0.000000121 26 6 0.000000506 0.000000072 -0.000000096 27 6 0.000000862 -0.000000254 0.000000104 28 6 0.000001261 0.000000095 0.000000211 29 6 0.000001390 0.000000245 0.000000044 30 6 0.000001035 -0.000000087 0.000000158 31 6 0.000001508 0.000000278 0.000000745 32 1 -0.000000822 -0.000000458 -0.000000400 33 1 -0.000001330 -0.000000518 -0.000000567 34 1 -0.000000983 0.000000528 0.000000035 35 1 -0.000000144 0.000001146 0.000000406 36 1 0.000000386 -0.000000222 -0.000000025 37 1 -0.000000436 0.000000117 -0.000000187 38 1 0.000000107 0.000000071 0.000000048 39 1 0.000000714 0.000000059 0.000000227 40 1 0.000001678 0.000000170 0.000000443 41 1 0.000001054 0.000000034 0.000000318 42 1 0.000000000 -0.000000739 -0.000000355 43 1 -0.000000500 -0.000000808 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000093 Search for a local minimum. Step number 169 out of a maximum of 236 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 169 DE= 2.86D-11 DEPred=-7.71D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.60547904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23845 0.76155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 -0.00000 0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 0.00000 -0.00000 2.05709 R21 2.95467 0.00000 -0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 -0.00000 0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59347 0.00000 0.00000 -0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 -0.00000 0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 -0.00000 0.00000 -0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 -0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 0.00000 -0.00000 1.91923 A18 1.92552 0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 0.00000 2.11304 A29 2.07333 0.00000 -0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 -0.00000 0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 A33 2.06703 0.00000 -0.00000 0.00000 -0.00000 2.06703 A34 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 0.00000 2.11142 A43 2.22931 -0.00000 -0.00000 0.00000 -0.00000 2.22931 A44 2.04364 0.00000 -0.00000 0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 0.00000 2.19187 A48 2.12395 0.00000 -0.00000 0.00000 -0.00000 2.12395 A49 1.94739 0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 -0.00000 -0.00000 0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A54 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 -0.00000 0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 0.00000 2.08023 A58 2.10563 0.00000 -0.00000 0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 0.00000 2.09507 A65 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 -0.00000 0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 -0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 -0.00000 0.00000 -2.86442 D6 -0.79350 -0.00000 0.00000 -0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 -0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 -0.00000 0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 -0.00000 0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 -0.00000 0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 -0.00000 0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 -0.00000 0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 -0.00000 0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 -0.00000 0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 -0.00000 0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 -0.00000 0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 -0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 0.00000 0.08881 D46 -3.02923 0.00000 -0.00000 0.00000 -0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 -0.00000 0.00000 -1.97922 D48 1.18593 0.00000 -0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 -0.00000 0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 -0.00000 0.00000 -0.00000 -3.10281 D64 0.10907 -0.00000 -0.00000 0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 -0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 -0.00000 0.00000 0.00000 0.09396 D72 -3.10405 0.00000 -0.00000 0.00000 -0.00000 -3.10405 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 -0.00000 0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05953 0.00000 0.00004 0.00000 0.00004 -3.05949 D80 0.08184 0.00000 0.00004 0.00000 0.00004 0.08188 D81 0.09459 0.00000 0.00004 0.00000 0.00004 0.09463 D82 -3.04723 0.00000 0.00004 0.00000 0.00004 -3.04719 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.581943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230134 5.329646 7.763649 2 9 0 -0.202203 7.355358 1.467777 3 9 0 3.056419 10.102785 4.835385 4 8 0 2.796160 5.892593 5.092504 5 1 0 1.848817 5.714512 5.058417 6 7 0 4.823081 6.250510 1.485233 7 7 0 4.793584 8.246668 2.542665 8 7 0 4.713247 7.233145 3.432938 9 7 0 1.924710 7.702226 8.771194 10 7 0 -0.168762 9.200846 15.905140 11 6 0 4.861749 7.604480 1.395130 12 6 0 4.718895 6.055215 2.782121 13 6 0 4.478858 7.502943 4.825539 14 6 0 2.993713 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292215 7.347455 3.270813 17 6 0 0.558518 8.047954 2.330415 18 6 0 0.530561 9.442680 2.312198 19 6 0 1.358797 10.109764 3.179681 20 6 0 2.142548 9.441788 4.068038 21 6 0 2.642665 7.810297 6.510543 22 6 0 2.259807 7.094262 7.630108 23 6 0 1.764499 5.490335 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071163 6.442373 12.153576 27 6 0 0.701875 6.923081 13.395564 28 6 0 0.522756 8.296410 13.582287 29 6 0 0.718252 9.178826 12.516159 30 6 0 1.087127 8.688145 11.278268 31 6 0 0.141117 8.796495 14.864433 32 1 0 4.948566 8.130795 0.459506 33 1 0 4.647512 5.110856 3.293010 34 1 0 1.282535 6.268989 3.235245 35 1 0 -0.184764 9.941783 1.667768 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583610 4.618165 9.986172 38 1 0 1.213189 5.378382 12.028458 39 1 0 0.553280 6.244528 14.222618 40 1 0 0.579325 10.239673 12.664854 41 1 0 1.240802 9.359628 10.446712 42 1 0 4.764463 8.531455 5.012098 43 1 0 5.076211 6.831561 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758950 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402281 4.153182 4.679871 7 N 6.506840 5.187264 3.423372 4.004129 4.627361 8 N 5.342679 5.295134 3.598162 2.868182 3.626761 9 N 2.595683 7.614721 4.747004 4.191295 4.212064 10 N 9.328707 14.554875 11.565240 11.689670 11.570503 11 C 7.256604 5.070596 4.619101 4.568128 5.105822 12 C 5.615692 5.256908 4.833481 3.010187 3.678988 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013663 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157133 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814432 19 C 6.679934 3.599179 2.371354 4.848653 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869295 2.389976 2.670427 22 C 1.769911 6.641083 4.182856 2.858516 2.947239 23 C 1.690542 8.364372 6.603399 4.428987 4.329050 24 C 2.555285 8.505831 6.071007 4.887393 4.827538 25 C 3.984971 9.724759 7.069512 6.342645 6.259057 26 C 4.674702 10.800060 8.419964 7.289486 7.174665 27 C 6.049221 11.969808 9.430327 8.624890 8.502007 28 C 6.750806 12.172612 9.283896 9.111702 9.004498 29 C 6.299868 11.235614 8.081771 8.380196 8.300456 30 C 4.993850 9.984209 6.884044 6.999970 6.936081 31 C 8.173382 13.478321 10.525549 10.534348 10.419827 32 H 8.281715 5.305500 5.159193 5.577371 6.049533 33 H 5.087062 5.647034 5.461672 2.697554 3.363593 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210055 3.368147 3.631955 37 H 2.421530 9.123837 7.666866 5.200233 5.055203 38 H 4.384649 10.836962 8.801010 7.132858 7.007031 39 H 6.735513 12.825391 10.453325 9.408153 9.270486 40 H 7.131294 11.588986 8.213119 9.008437 8.941285 41 H 4.941494 9.312391 5.944388 6.565593 6.533779 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969372 6.626721 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254957 3.338367 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003986 16 C 4.105922 3.687596 3.426779 5.547982 12.852849 17 C 4.704427 4.245034 4.375071 6.593151 13.642993 18 C 5.412906 4.433613 4.861375 6.833115 13.613067 19 C 5.455847 3.959126 4.426219 6.114042 12.849003 20 C 4.903101 3.283758 3.448181 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871696 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310494 10.463341 9.483651 3.708946 4.818798 27 C 12.621120 11.673875 10.744355 4.846358 3.499171 28 C 13.000662 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814242 10.111903 4.202458 3.503208 30 C 10.761178 9.499657 8.764416 2.821170 4.821625 31 C 14.401591 13.182326 12.410783 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949475 4.088807 3.569099 5.754415 13.085423 35 H 6.223932 5.331305 5.868821 7.741070 14.256648 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881202 7.718655 3.332259 7.688039 38 H 11.178172 10.536914 9.464329 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477361 40 H 12.605825 11.144090 10.552573 4.838314 3.483999 41 H 10.139401 8.736985 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236684 2.078638 4.667743 11.943425 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678862 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661731 5.280879 4.386245 3.830240 2.393624 20 C 4.232516 4.445225 3.129101 2.573287 1.390435 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599558 2.560171 3.594813 23 C 8.822362 7.251936 5.671778 4.726472 5.816648 24 C 8.984424 7.652583 5.718223 4.781011 5.730810 25 C 10.335723 9.076474 7.034699 6.144089 6.998100 26 C 11.465741 10.063797 8.150910 7.278058 8.207486 27 C 12.719248 11.381336 9.383345 8.532276 9.396848 28 C 12.955015 11.801445 9.641627 8.811633 9.543715 29 C 11.971818 10.977868 8.723324 7.906394 8.531138 30 C 10.634779 9.607631 7.385544 6.537022 7.205312 31 C 14.322269 13.208063 11.012205 10.203688 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777322 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663012 37 H 9.668003 7.987082 6.583049 5.670557 6.774476 38 H 11.460156 9.911752 8.189041 7.324070 8.347386 39 H 13.599884 12.176747 10.261524 9.419156 10.328393 40 H 12.340587 11.502788 9.173381 8.396885 8.898936 41 H 9.905703 9.042247 6.747583 5.921357 6.465533 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764614 2.369127 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450814 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631947 24 C 6.511740 7.600299 7.965219 7.351657 6.274729 25 C 7.810262 8.809567 9.052880 8.381133 7.380230 26 C 8.931491 9.966704 10.302758 9.698623 8.690241 27 C 10.150821 11.123102 11.367441 10.721509 9.768426 28 C 10.383597 11.254671 11.328234 10.592517 9.718875 29 C 9.442446 10.249575 10.209097 9.404614 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740391 12.563286 12.574888 11.821203 10.999285 32 H 4.678244 4.772806 4.967119 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841935 3.391139 35 H 3.388475 2.139664 1.084475 2.167183 3.380485 36 H 3.944490 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655329 38 H 8.976627 10.080042 10.554156 10.035339 8.985725 39 H 11.031977 12.028170 12.332348 11.727547 10.764002 40 H 9.855006 10.564312 10.383403 9.518033 8.774140 41 H 7.452853 8.249866 8.165884 7.306598 6.442622 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866932 4.577222 6.213444 6.550992 7.915309 35 H 5.999172 7.045127 9.116274 8.855913 9.879652 36 H 1.080493 2.085921 4.455653 3.866039 4.915661 37 H 4.836455 3.484155 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919051 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647427 10.996081 11.533888 10.819147 9.446570 34 H 8.922521 10.197896 10.571139 9.742738 8.401234 35 H 11.125440 12.142483 12.048386 10.912614 9.775021 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878885 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306951 9.453782 9.565326 8.549962 7.267203 43 H 7.827255 9.079453 9.443458 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955298 4.960930 3.559168 0.000000 35 H 13.250278 5.575899 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505786 5.822960 37 H 6.583058 10.696675 7.377578 6.956356 10.033140 38 H 4.568981 12.464728 9.390112 8.838472 11.407138 39 H 2.663520 14.570511 11.726222 11.011575 13.108725 40 H 2.667009 13.134236 11.431814 10.255651 11.027623 41 H 4.587230 10.723890 8.990728 7.845958 8.912969 42 H 10.886417 4.573895 3.830071 4.516612 6.137461 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592714 2.210447 0.000000 39 H 8.304758 4.653398 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083296 8.472468 10.382571 8.888085 43 H 3.386477 6.145435 7.774596 9.896384 9.167213 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794857 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429231185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076738183 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2042 1736. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000612 -0.000000019 -0.000000043 2 9 -0.000000952 0.000001030 0.000000291 3 9 0.000000536 -0.000000104 0.000000091 4 8 -0.000000877 -0.000000070 -0.000000195 5 1 -0.000000821 0.000000215 -0.000000077 6 7 -0.000001248 -0.000000509 -0.000000509 7 7 -0.000000456 -0.000000558 -0.000000326 8 7 -0.000000660 -0.000000587 -0.000000426 9 7 0.000000329 -0.000000172 0.000000032 10 7 0.000001894 0.000000169 0.000000442 11 6 -0.000000844 -0.000000536 -0.000000427 12 6 -0.000001114 -0.000000537 -0.000000469 13 6 -0.000000328 -0.000000587 -0.000000321 14 6 -0.000000408 -0.000000163 -0.000000070 15 6 -0.000000191 0.000000072 0.000000135 16 6 -0.000000601 0.000000483 0.000000141 17 6 -0.000000583 0.000000706 0.000000274 18 6 -0.000000261 0.000000608 0.000000213 19 6 0.000000269 0.000001094 0.000000317 20 6 0.000000213 -0.000000064 0.000000183 21 6 -0.000000043 -0.000000149 0.000000078 22 6 -0.000000020 -0.000000023 -0.000000095 23 6 -0.000000263 -0.000000007 -0.000000145 24 6 0.000000220 0.000000055 -0.000000076 25 6 0.000000554 0.000000014 0.000000129 26 6 0.000000450 0.000000021 0.000000069 27 6 0.000000781 0.000000069 0.000000185 28 6 0.000001247 0.000000095 0.000000296 29 6 0.000001364 0.000000099 0.000000326 30 6 0.000001023 0.000000051 0.000000230 31 6 0.000001609 0.000000134 0.000000365 32 1 -0.000000820 -0.000000467 -0.000000406 33 1 -0.000001338 -0.000000546 -0.000000543 34 1 -0.000000987 0.000000514 0.000000051 35 1 -0.000000107 0.000001110 0.000000461 36 1 0.000000371 -0.000000217 -0.000000015 37 1 -0.000000450 0.000000052 -0.000000136 38 1 0.000000083 0.000000015 0.000000015 39 1 0.000000700 0.000000064 0.000000149 40 1 0.000001722 0.000000125 0.000000406 41 1 0.000001097 0.000000053 0.000000278 42 1 0.000000005 -0.000000725 -0.000000352 43 1 -0.000000482 -0.000000808 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000053 Search for a local minimum. Step number 170 out of a maximum of 236 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 170 DE= -2.14D-11 DEPred=-2.58D-11 R= 8.28D-01 Trust test= 8.28D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.68124648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96470 0.03530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 -0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 -0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 -0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 -0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 -0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 -0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 -0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 -0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 -0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 -0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 -0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 0.00000 -0.01042 D29 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 -0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 -0.00000 -0.00000 0.00000 0.00000 -1.97922 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 -0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 -0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 -0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 -0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 -0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 -0.00000 -0.00000 0.00000 -0.00000 -3.05949 D80 0.08188 -0.00000 -0.00000 0.00000 -0.00000 0.08187 D81 0.09463 -0.00000 -0.00000 -0.00000 -0.00000 0.09463 D82 -3.04719 -0.00000 -0.00000 -0.00000 -0.00000 -3.04719 D83 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.151648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202202 7.355357 1.467775 3 9 0 3.056416 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058415 6 7 0 4.823083 6.250509 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713247 7.233146 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604479 1.395131 12 6 0 4.718896 6.055215 2.782123 13 6 0 4.478857 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170714 16 6 0 1.292216 7.347454 3.270812 17 6 0 0.558519 8.047953 2.330413 18 6 0 0.530561 9.442679 2.312197 19 6 0 1.358796 10.109765 3.179681 20 6 0 2.142546 9.441788 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764499 5.490336 9.380835 24 6 0 1.654690 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071162 6.442373 12.153576 27 6 0 0.701874 6.923080 13.395563 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718254 9.178826 12.516160 30 6 0 1.087129 8.688146 11.278269 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130793 0.459507 33 1 0 4.647513 5.110856 3.293012 34 1 0 1.282536 6.268988 3.235243 35 1 0 -0.184764 9.941782 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213187 5.378382 12.028456 39 1 0 0.553279 6.244527 14.222617 40 1 0 0.579328 10.239673 12.664856 41 1 0 1.240804 9.359628 10.446714 42 1 0 4.764461 8.531457 5.012098 43 1 0 5.076209 6.831563 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342678 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565238 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256908 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428985 4.329051 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674701 10.800061 8.419961 7.289485 7.174666 27 C 6.049220 11.969810 9.430325 8.624889 8.502008 28 C 6.750805 12.172615 9.283895 9.111701 9.004500 29 C 6.299868 11.235617 8.081769 8.380195 8.300458 30 C 4.993849 9.984212 6.884042 6.999970 6.936083 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281714 5.305500 5.159196 5.577371 6.049532 33 H 5.087060 5.647035 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123837 7.666863 5.200232 5.055204 38 H 4.384648 10.836962 8.801008 7.132856 7.007031 39 H 6.735512 12.825392 10.453323 9.408152 9.270487 40 H 7.131294 11.588990 8.213118 9.008437 8.941287 41 H 4.941494 9.312395 5.944386 6.565593 6.533782 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433613 4.861375 6.833115 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849004 20 C 4.903103 3.283759 3.448182 5.019283 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310492 10.463340 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499656 8.764415 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088806 3.569098 5.754416 13.085425 35 H 6.223933 5.331305 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718653 3.332259 7.688039 38 H 11.178170 10.536913 9.464327 4.064022 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477360 40 H 12.605825 11.144090 10.552572 4.838314 3.483999 41 H 10.139401 8.736985 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635061 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465740 10.063795 8.150908 7.278057 8.207485 27 C 12.719247 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977867 8.723323 7.906394 8.531139 30 C 10.634779 9.607630 7.385542 6.537021 7.205313 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668001 7.987080 6.583047 5.670556 6.774475 38 H 11.460154 9.911749 8.189039 7.324069 8.347385 39 H 13.599882 12.176745 10.261522 9.419155 10.328393 40 H 12.340587 11.502787 9.173379 8.396885 8.898937 41 H 9.905703 9.042246 6.747582 5.921357 6.465535 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381134 7.380229 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721509 9.768426 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442448 10.249577 10.209100 9.404616 8.571378 30 C 8.121508 8.986289 9.014962 8.226903 7.325934 31 C 11.740392 12.563288 12.574891 11.821205 10.999285 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032479 5.125720 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976627 10.080042 10.554155 10.035339 8.985724 39 H 11.031977 12.028171 12.332348 11.727548 10.764001 40 H 9.855009 10.564316 10.383406 9.518035 8.774141 41 H 7.452856 8.249869 8.165887 7.306600 6.442623 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668742 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819146 9.446569 34 H 8.922522 10.197897 10.571141 9.742741 8.401236 35 H 11.125441 12.142485 12.048389 10.912618 9.775024 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453780 9.565324 8.549960 7.267201 43 H 7.827252 9.079451 9.443456 8.635709 7.310726 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559168 0.000000 35 H 13.250281 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696673 7.377576 6.956356 10.033141 38 H 4.568981 12.464727 9.390109 8.838472 11.407139 39 H 2.663520 14.570510 11.726219 11.011576 13.108727 40 H 2.667009 13.134236 11.431813 10.255654 11.027628 41 H 4.587230 10.723891 8.990727 7.845961 8.912973 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472467 10.382570 8.888084 43 H 3.386476 6.145433 7.774594 9.896382 9.167211 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794855 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429719315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077226315 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2464 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2416 1983. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000600 -0.000000048 -0.000000083 2 9 -0.000000924 0.000001090 0.000000375 3 9 0.000000505 -0.000000132 -0.000000024 4 8 -0.000000791 -0.000000110 -0.000000251 5 1 -0.000000896 0.000000221 -0.000000047 6 7 -0.000001337 -0.000000487 -0.000000519 7 7 -0.000000404 -0.000000557 -0.000000351 8 7 -0.000000599 -0.000000592 -0.000000387 9 7 0.000000351 -0.000000118 -0.000000038 10 7 0.000001871 0.000000180 0.000000376 11 6 -0.000000890 -0.000000484 -0.000000421 12 6 -0.000001101 -0.000000565 -0.000000487 13 6 -0.000000331 -0.000000631 -0.000000382 14 6 -0.000000340 -0.000000140 0.000000030 15 6 -0.000000198 0.000000105 0.000000104 16 6 -0.000000698 0.000000494 0.000000070 17 6 -0.000000598 0.000000784 0.000000224 18 6 -0.000000172 0.000000645 0.000000344 19 6 0.000000185 0.000000804 0.000000199 20 6 0.000000245 0.000000135 0.000000220 21 6 -0.000000003 -0.000000146 -0.000000061 22 6 -0.000000043 -0.000000042 0.000000004 23 6 -0.000000276 0.000000004 -0.000000108 24 6 0.000000204 -0.000000047 0.000000001 25 6 0.000000564 0.000000013 0.000000118 26 6 0.000000470 0.000000015 0.000000144 27 6 0.000000812 0.000000079 0.000000181 28 6 0.000001248 0.000000084 0.000000285 29 6 0.000001326 0.000000086 0.000000315 30 6 0.000000988 0.000000084 0.000000236 31 6 0.000001608 0.000000142 0.000000449 32 1 -0.000000829 -0.000000467 -0.000000405 33 1 -0.000001337 -0.000000581 -0.000000530 34 1 -0.000000982 0.000000481 0.000000057 35 1 -0.000000080 0.000001104 0.000000506 36 1 0.000000369 -0.000000173 -0.000000007 37 1 -0.000000467 0.000000027 -0.000000116 38 1 0.000000108 -0.000000002 0.000000019 39 1 0.000000715 0.000000066 0.000000155 40 1 0.000001700 0.000000134 0.000000398 41 1 0.000001087 0.000000060 0.000000252 42 1 0.000000016 -0.000000689 -0.000000337 43 1 -0.000000472 -0.000000823 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000071 Search for a local minimum. Step number 171 out of a maximum of 236 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 171 DE= -3.18D-12 DEPred=-1.15D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 6.73D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.12885075D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03954 0.96046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 0.00000 -0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R18 2.91661 0.00000 -0.00000 0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 -0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 0.00000 2.03920 R27 2.63641 0.00000 -0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 0.00000 1.78383 A5 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 -0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 -0.00000 0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 0.00000 -0.00000 0.00000 -0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 -0.00000 0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 -0.00000 0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 -0.00000 0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 -0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 -0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 -0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08881 0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 -0.00000 -0.00000 -0.00000 -0.00000 -1.97922 D48 1.18592 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 -0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 0.00000 -0.02996 D54 3.03371 0.00000 -0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 0.00000 0.05184 D56 3.13472 0.00000 -0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 0.00000 -2.99257 D58 0.09031 0.00000 -0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 -0.00000 0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 -0.00000 0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 0.00000 0.00000 -0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 0.00000 0.00000 -0.00000 0.00000 -3.05949 D80 0.08187 0.00000 0.00000 -0.00000 0.00000 0.08188 D81 0.09463 0.00000 0.00000 -0.00000 0.00000 0.09463 D82 -3.04719 0.00000 0.00000 0.00000 0.00000 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D94 -0.00596 0.00000 -0.00000 0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 -0.00000 0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.239085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230134 5.329646 7.763649 2 9 0 -0.202204 7.355357 1.467779 3 9 0 3.056419 10.102784 4.835386 4 8 0 2.796161 5.892593 5.092505 5 1 0 1.848817 5.714512 5.058416 6 7 0 4.823082 6.250510 1.485232 7 7 0 4.793584 8.246668 2.542665 8 7 0 4.713247 7.233145 3.432937 9 7 0 1.924711 7.702227 8.771194 10 7 0 -0.168763 9.200845 15.905139 11 6 0 4.861749 7.604480 1.395129 12 6 0 4.718895 6.055215 2.782121 13 6 0 4.478859 7.502943 4.825539 14 6 0 2.993713 7.285384 5.184842 15 6 0 2.087087 8.056258 4.170715 16 6 0 1.292215 7.347454 3.270814 17 6 0 0.558518 8.047953 2.330416 18 6 0 0.530560 9.442680 2.312200 19 6 0 1.358797 10.109765 3.179683 20 6 0 2.142548 9.441788 4.068039 21 6 0 2.642666 7.810297 6.510544 22 6 0 2.259808 7.094262 7.630108 23 6 0 1.764500 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071162 6.442373 12.153575 27 6 0 0.701874 6.923080 13.395563 28 6 0 0.522756 8.296410 13.582286 29 6 0 0.718252 9.178826 12.516159 30 6 0 1.087128 8.688146 11.278268 31 6 0 0.141116 8.796494 14.864432 32 1 0 4.948566 8.130794 0.459506 33 1 0 4.647512 5.110856 3.293010 34 1 0 1.282535 6.268988 3.235245 35 1 0 -0.184766 9.941783 1.667769 36 1 0 2.662075 8.883322 6.635869 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213188 5.378383 12.028457 39 1 0 0.553279 6.244528 14.222617 40 1 0 0.579325 10.239674 12.664854 41 1 0 1.240803 9.359628 10.446712 42 1 0 4.764463 8.531455 5.012098 43 1 0 5.076211 6.831562 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402281 4.153183 4.679870 7 N 6.506840 5.187265 3.423373 4.004129 4.627361 8 N 5.342679 5.295134 3.598162 2.868182 3.626760 9 N 2.595683 7.614719 4.747002 4.191295 4.212065 10 N 9.328706 14.554872 11.565239 11.689669 11.570504 11 C 7.256604 5.070598 4.619102 4.568129 5.105821 12 C 5.615692 5.256909 4.833481 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157133 3.814683 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869294 2.389976 2.670428 22 C 1.769911 6.641082 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329050 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724757 7.069511 6.342644 6.259058 26 C 4.674701 10.800058 8.419962 7.289485 7.174665 27 C 6.049220 11.969805 9.430325 8.624889 8.502007 28 C 6.750805 12.172610 9.283895 9.111701 9.004499 29 C 6.299867 11.235612 8.081770 8.380195 8.300457 30 C 4.993849 9.984207 6.884043 6.999969 6.936082 31 C 8.173381 13.478318 10.525548 10.534347 10.419828 32 H 8.281715 5.305502 5.159194 5.577371 6.049532 33 H 5.087062 5.647035 5.461671 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631956 37 H 2.421529 9.123834 7.666864 5.200232 5.055203 38 H 4.384648 10.836959 8.801008 7.132856 7.007030 39 H 6.735512 12.825388 10.453323 9.408152 9.270486 40 H 7.131294 11.588984 8.213118 9.008437 8.941286 41 H 4.941494 9.312390 5.944387 6.565593 6.533781 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616937 12.003985 16 C 4.105923 3.687597 3.426779 5.547981 12.852848 17 C 4.704428 4.245035 4.375071 6.593150 13.642991 18 C 5.412907 4.433614 4.861375 6.833113 13.613065 19 C 5.455849 3.959127 4.426220 6.114041 12.849001 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970777 6.863672 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310493 10.463341 9.483651 3.708946 4.818798 27 C 12.621120 11.673875 10.744355 4.846358 3.499171 28 C 13.000662 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814242 10.111903 4.202458 3.503208 30 C 10.761179 9.499657 8.764416 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949476 4.088808 3.569099 5.754415 13.085422 35 H 6.223933 5.331306 5.868822 7.741068 14.256646 36 H 6.175007 4.658646 4.145981 2.549177 9.697105 37 H 9.242548 8.881202 7.718654 3.332259 7.688038 38 H 11.178171 10.536913 9.464328 4.064022 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477361 40 H 12.605825 11.144091 10.552574 4.838315 3.483999 41 H 10.139401 8.736985 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976776 43 H 4.005090 3.236683 2.078638 4.667743 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694705 3.549090 2.561728 1.394291 17 C 4.425972 4.635061 4.678862 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599558 2.560170 3.594812 23 C 8.822361 7.251936 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034698 6.144088 6.998099 26 C 11.465740 10.063796 8.150909 7.278057 8.207484 27 C 12.719248 11.381335 9.383345 8.532276 9.396847 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971818 10.977868 8.723324 7.906394 8.531138 30 C 10.634779 9.607631 7.385544 6.537021 7.205311 31 C 14.322269 13.208063 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472693 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137495 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670556 6.774474 38 H 11.460155 9.911751 8.189040 7.324069 8.347384 39 H 13.599883 12.176746 10.261523 9.419155 10.328392 40 H 12.340587 11.502788 9.173381 8.396885 8.898935 41 H 9.905703 9.042247 6.747583 5.921357 6.465533 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975114 4.246235 2.979549 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403461 7.596329 8.192023 7.743257 6.631945 24 C 6.511738 7.600297 7.965217 7.351655 6.274728 25 C 7.810260 8.809565 9.052878 8.381131 7.380228 26 C 8.931489 9.966702 10.302755 9.698621 8.690239 27 C 10.150819 11.123100 11.367439 10.721507 9.768425 28 C 10.383595 11.254669 11.328232 10.592515 9.718874 29 C 9.442445 10.249573 10.209096 9.404613 8.571377 30 C 8.121505 8.986285 9.014958 8.226900 7.325933 31 C 11.740389 12.563283 12.574886 11.821201 10.999284 32 H 4.678245 4.772808 4.967121 4.919566 4.755413 33 H 4.032479 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852871 3.892033 2.678721 37 H 7.254650 8.451322 9.125496 8.748514 7.655327 38 H 8.976625 10.080039 10.554153 10.035337 8.985723 39 H 11.031975 12.028167 12.332345 11.727545 10.764000 40 H 9.855006 10.564311 10.383402 9.518032 8.774139 41 H 7.452852 8.249865 8.165883 7.306597 6.442621 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333428 6.746657 7.322655 8.772073 34 H 3.866932 4.577222 6.213442 6.550991 7.915308 35 H 5.999172 7.045126 9.116271 8.855911 9.879650 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647426 10.996080 11.533888 10.819147 9.446570 34 H 8.922519 10.197894 10.571138 9.742737 8.401233 35 H 11.125437 12.142480 12.048384 10.912612 9.775019 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453782 9.565326 8.549962 7.267203 43 H 7.827255 9.079453 9.443458 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955296 4.960931 3.559168 0.000000 35 H 13.250275 5.575901 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505787 5.822959 37 H 6.583057 10.696674 7.377577 6.956354 10.033138 38 H 4.568981 12.464728 9.390111 8.838470 11.407135 39 H 2.663520 14.570510 11.726221 11.011573 13.108722 40 H 2.667009 13.134236 11.431814 10.255650 11.027622 41 H 4.587230 10.723891 8.990728 7.845958 8.912968 42 H 10.886417 4.573895 3.830071 4.516612 6.137461 43 H 10.818446 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472468 10.382571 8.888086 43 H 3.386476 6.145435 7.774595 9.896384 9.167214 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794858 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430268952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077775949 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2050 1758. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000078 -0.000000142 2 9 -0.000000896 0.000001093 0.000000355 3 9 0.000000437 -0.000000159 -0.000000011 4 8 -0.000000787 -0.000000109 -0.000000202 5 1 -0.000000890 0.000000216 -0.000000071 6 7 -0.000001258 -0.000000501 -0.000000483 7 7 -0.000000460 -0.000000569 -0.000000371 8 7 -0.000000642 -0.000000594 -0.000000407 9 7 0.000000329 -0.000000065 0.000000021 10 7 0.000001896 0.000000170 0.000000448 11 6 -0.000000840 -0.000000483 -0.000000419 12 6 -0.000001118 -0.000000555 -0.000000476 13 6 -0.000000346 -0.000000612 -0.000000384 14 6 -0.000000371 -0.000000108 -0.000000097 15 6 -0.000000286 0.000000185 0.000000018 16 6 -0.000000636 0.000000532 0.000000120 17 6 -0.000000567 0.000000791 0.000000276 18 6 -0.000000126 0.000000732 0.000000359 19 6 0.000000210 0.000000577 0.000000269 20 6 0.000000189 0.000000147 0.000000160 21 6 0.000000008 -0.000000141 -0.000000081 22 6 -0.000000045 -0.000000048 -0.000000053 23 6 -0.000000277 -0.000000039 -0.000000080 24 6 0.000000192 -0.000000003 0.000000046 25 6 0.000000552 0.000000020 0.000000122 26 6 0.000000436 0.000000017 0.000000115 27 6 0.000000788 0.000000060 0.000000179 28 6 0.000001248 0.000000104 0.000000302 29 6 0.000001364 0.000000100 0.000000320 30 6 0.000001013 0.000000080 0.000000239 31 6 0.000001595 0.000000148 0.000000395 32 1 -0.000000816 -0.000000475 -0.000000398 33 1 -0.000001336 -0.000000566 -0.000000533 34 1 -0.000000979 0.000000504 0.000000046 35 1 -0.000000052 0.000001078 0.000000509 36 1 0.000000368 -0.000000150 0.000000002 37 1 -0.000000467 -0.000000016 -0.000000086 38 1 0.000000090 -0.000000025 0.000000009 39 1 0.000000700 0.000000051 0.000000164 40 1 0.000001720 0.000000144 0.000000409 41 1 0.000001102 0.000000073 0.000000248 42 1 0.000000007 -0.000000701 -0.000000340 43 1 -0.000000463 -0.000000827 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 172 out of a maximum of 236 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 172 DE= -1.36D-11 DEPred=-2.24D-12 R= 6.09D+00 Trust test= 6.09D+00 RLast= 4.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.31950286D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99783 0.00217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 -0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 -0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 -0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 -0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 -0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 -0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 -0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 -0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 -0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 -0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 -0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 -0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 -0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 -0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 -0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 -0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 -0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 -0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 -0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 -0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 -0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 -0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 -0.00000 -0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 -0.00000 0.00000 0.00000 -3.05949 D80 0.08188 0.00000 -0.00000 0.00000 0.00000 0.08188 D81 0.09463 0.00000 -0.00000 0.00000 0.00000 0.09463 D82 -3.04719 -0.00000 -0.00000 0.00000 0.00000 -3.04719 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 0.00000 -0.00000 0.00000 0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.524734D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230130 5.329646 7.763648 2 9 0 -0.202197 7.355358 1.467769 3 9 0 3.056413 10.102786 4.835387 4 8 0 2.796156 5.892594 5.092505 5 1 0 1.848813 5.714513 5.058414 6 7 0 4.823085 6.250508 1.485236 7 7 0 4.793585 8.246667 2.542668 8 7 0 4.713246 7.233145 3.432941 9 7 0 1.924706 7.702227 8.771194 10 7 0 -0.168755 9.200844 15.905143 11 6 0 4.861752 7.604479 1.395133 12 6 0 4.718896 6.055214 2.782125 13 6 0 4.478855 7.502943 4.825541 14 6 0 2.993708 7.285385 5.184842 15 6 0 2.087085 8.056259 4.170712 16 6 0 1.292216 7.347455 3.270808 17 6 0 0.558522 8.047954 2.330409 18 6 0 0.530564 9.442680 2.312192 19 6 0 1.358796 10.109766 3.179678 20 6 0 2.142545 9.441789 4.068037 21 6 0 2.642659 7.810298 6.510543 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764498 5.490336 9.380836 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071166 6.442373 12.153577 27 6 0 0.701880 6.923080 13.395565 28 6 0 0.522760 8.296409 13.582289 29 6 0 0.718253 9.178826 12.516161 30 6 0 1.087126 8.688145 11.278269 31 6 0 0.141122 8.796493 14.864436 32 1 0 4.948571 8.130792 0.459509 33 1 0 4.647511 5.110855 3.293014 34 1 0 1.282537 6.268989 3.235239 35 1 0 -0.184760 9.941783 1.667759 36 1 0 2.662068 8.883322 6.635869 37 1 0 1.583609 4.618166 9.986172 38 1 0 1.213194 5.378383 12.028459 39 1 0 0.553288 6.244527 14.222620 40 1 0 0.579324 10.239673 12.664856 41 1 0 1.240798 9.359628 10.446713 42 1 0 4.764459 8.531456 5.012100 43 1 0 5.076206 6.831563 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402285 4.153183 4.679870 7 N 6.506839 5.187261 3.423377 4.004129 4.627361 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614726 4.747001 4.191295 4.212066 10 N 9.328706 14.554887 11.565237 11.689669 11.570507 11 C 7.256603 5.070593 4.619106 4.568128 5.105821 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603396 4.428986 4.329052 24 C 2.555285 8.505837 6.071004 4.887392 4.827540 25 C 3.984971 9.724768 7.069509 6.342644 6.259060 26 C 4.674702 10.800070 8.419961 7.289485 7.174668 27 C 6.049220 11.969818 9.430324 8.624889 8.502010 28 C 6.750805 12.172622 9.283894 9.111701 9.004501 29 C 6.299868 11.235624 8.081769 8.380196 8.300459 30 C 4.993849 9.984217 6.884041 6.999970 6.936084 31 C 8.173381 13.478332 10.525547 10.534347 10.419831 32 H 8.281714 5.305497 5.159199 5.577371 6.049532 33 H 5.087059 5.647033 5.461674 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421529 9.123843 7.666863 5.200232 5.055206 38 H 4.384648 10.836971 8.801007 7.132857 7.007034 39 H 6.735512 12.825402 10.453322 9.408152 9.270490 40 H 7.131294 11.588995 8.213117 9.008437 8.941288 41 H 4.941494 9.312399 5.944386 6.565593 6.533782 42 H 4.923965 6.213949 2.327601 3.293065 4.054418 43 H 3.969369 6.626719 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286043 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105921 3.687594 3.426777 5.547986 12.852856 17 C 4.704426 4.245033 4.375069 6.593156 13.643002 18 C 5.412906 4.433612 4.861374 6.833119 13.613077 19 C 5.455850 3.959128 4.426220 6.114045 12.849008 20 C 4.903103 3.283760 3.448182 5.019284 12.063053 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750608 24 C 8.871695 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310491 10.463339 9.483648 3.708946 4.818798 27 C 12.621118 11.673873 10.744352 4.846358 3.499171 28 C 13.000661 11.837046 11.031771 5.046300 2.586861 29 C 12.128726 10.814242 10.111901 4.202458 3.503208 30 C 10.761178 9.499657 8.764414 2.821170 4.821624 31 C 14.401590 13.182325 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949472 4.088804 3.569096 5.754419 13.085430 35 H 6.223932 5.331304 5.868820 7.741075 14.256661 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242545 8.881200 7.718652 3.332259 7.688039 38 H 11.178169 10.536911 9.464325 4.064022 5.616910 39 H 13.433992 12.586102 11.606025 5.807213 3.477360 40 H 12.605825 11.144091 10.552572 4.838315 3.483999 41 H 10.139402 8.736985 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976772 43 H 4.005090 3.236683 2.078638 4.667740 11.943419 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678860 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465739 10.063793 8.150906 7.278057 8.207488 27 C 12.719246 11.381332 9.383341 8.532276 9.396851 28 C 12.955014 11.801442 9.641623 8.811633 9.543718 29 C 11.971818 10.977866 8.723322 7.906394 8.531141 30 C 10.634779 9.607629 7.385542 6.537022 7.205315 31 C 14.322268 13.208060 11.012202 10.203687 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472689 3.777320 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987078 6.583046 5.670557 6.774477 38 H 11.460153 9.911747 8.189037 7.324069 8.347388 39 H 13.599881 12.176742 10.261519 9.419155 10.328396 40 H 12.340588 11.502787 9.173379 8.396885 8.898939 41 H 9.905704 9.042246 6.747582 5.921357 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065110 5.450816 4.267666 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511744 7.600304 7.965224 7.351660 6.274730 25 C 7.810267 8.809573 9.052887 8.381137 7.380231 26 C 8.931496 9.966711 10.302764 9.698627 8.690242 27 C 10.150827 11.123110 11.367449 10.721514 9.768428 28 C 10.383603 11.254680 11.328242 10.592522 9.718877 29 C 9.442452 10.249582 10.209105 9.404619 8.571380 30 C 8.121511 8.986294 9.014966 8.226906 7.325936 31 C 11.740397 12.563294 12.574897 11.821209 10.999287 32 H 4.678242 4.772804 4.967120 4.919567 4.755415 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892035 2.678721 37 H 7.254656 8.451329 9.125503 8.748518 7.655329 38 H 8.976632 10.080049 10.554162 10.035343 8.985726 39 H 11.031983 12.028178 12.332356 11.727552 10.764004 40 H 9.855012 10.564320 10.383411 9.518038 8.774142 41 H 7.452858 8.249872 8.165890 7.306602 6.442624 42 H 4.060840 5.011502 5.103499 4.177005 2.931619 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333426 6.746654 7.322652 8.772071 34 H 3.866934 4.577225 6.213448 6.550997 7.915315 35 H 5.999174 7.045131 9.116279 8.855919 9.879661 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833096 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435283 13.668742 13.850003 12.820173 11.500738 33 H 9.647423 10.996077 11.533885 10.819145 9.446568 34 H 8.922527 10.197903 10.571146 9.742745 8.401240 35 H 11.125449 12.142493 12.048397 10.912624 9.775030 36 H 6.239736 7.306051 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306948 9.453778 9.565322 8.549959 7.267201 43 H 7.827248 9.079447 9.443452 8.635707 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955305 4.960927 3.559166 0.000000 35 H 13.250289 5.575898 7.023543 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377574 6.956360 10.033146 38 H 4.568981 12.464726 9.390106 8.838478 11.407147 39 H 2.663520 14.570509 11.726217 11.011582 13.108736 40 H 2.667009 13.134237 11.431812 10.255657 11.027634 41 H 4.587230 10.723892 8.990727 7.845963 8.912977 42 H 10.886414 4.573895 3.830071 4.516611 6.137459 43 H 10.818439 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472464 10.382566 8.888083 43 H 3.386476 6.145430 7.774589 9.896377 9.167209 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794854 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428700000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076207001 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000004 0.000002 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1196 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 727 616. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000098 -0.000000139 2 9 -0.000000890 0.000001106 0.000000377 3 9 0.000000482 -0.000000154 0.000000018 4 8 -0.000000799 -0.000000099 -0.000000207 5 1 -0.000000902 0.000000215 -0.000000069 6 7 -0.000001251 -0.000000499 -0.000000476 7 7 -0.000000464 -0.000000526 -0.000000378 8 7 -0.000000650 -0.000000599 -0.000000390 9 7 0.000000316 -0.000000043 0.000000052 10 7 0.000001885 0.000000176 0.000000460 11 6 -0.000000847 -0.000000526 -0.000000403 12 6 -0.000001124 -0.000000555 -0.000000530 13 6 -0.000000357 -0.000000595 -0.000000364 14 6 -0.000000323 -0.000000172 -0.000000154 15 6 -0.000000249 0.000000169 0.000000064 16 6 -0.000000669 0.000000490 0.000000080 17 6 -0.000000578 0.000000777 0.000000252 18 6 -0.000000110 0.000000796 0.000000379 19 6 0.000000188 0.000000494 0.000000248 20 6 0.000000175 0.000000221 0.000000131 21 6 0.000000012 -0.000000134 -0.000000097 22 6 -0.000000051 -0.000000077 0.000000028 23 6 -0.000000280 0.000000004 -0.000000075 24 6 0.000000201 -0.000000049 0.000000024 25 6 0.000000561 0.000000016 0.000000111 26 6 0.000000450 0.000000023 0.000000078 27 6 0.000000789 0.000000043 0.000000172 28 6 0.000001247 0.000000100 0.000000290 29 6 0.000001365 0.000000116 0.000000312 30 6 0.000001021 0.000000055 0.000000231 31 6 0.000001599 0.000000149 0.000000403 32 1 -0.000000822 -0.000000478 -0.000000389 33 1 -0.000001340 -0.000000560 -0.000000531 34 1 -0.000000979 0.000000497 0.000000064 35 1 -0.000000060 0.000001067 0.000000519 36 1 0.000000361 -0.000000103 0.000000006 37 1 -0.000000467 0.000000008 -0.000000113 38 1 0.000000084 -0.000000013 0.000000010 39 1 0.000000695 0.000000051 0.000000167 40 1 0.000001718 0.000000146 0.000000410 41 1 0.000001102 0.000000074 0.000000253 42 1 0.000000009 -0.000000681 -0.000000337 43 1 -0.000000457 -0.000000833 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 173 out of a maximum of 236 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 173 Trust test= 0.00D+00 RLast= 8.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.00054950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24703 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 -0.00000 0.00000 -0.00000 -0.00000 -3.05949 D80 0.08188 -0.00000 0.00000 -0.00000 -0.00000 0.08187 D81 0.09463 -0.00000 0.00000 -0.00000 -0.00000 0.09463 D82 -3.04719 0.00000 0.00000 -0.00000 -0.00000 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.515365D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329646 7.763649 2 9 0 -0.202210 7.355356 1.467787 3 9 0 3.056422 10.102784 4.835384 4 8 0 2.796165 5.892592 5.092505 5 1 0 1.848822 5.714511 5.058417 6 7 0 4.823080 6.250511 1.485230 7 7 0 4.793583 8.246669 2.542663 8 7 0 4.713248 7.233146 3.432935 9 7 0 1.924714 7.702227 8.771194 10 7 0 -0.168769 9.200846 15.905136 11 6 0 4.861747 7.604481 1.395127 12 6 0 4.718896 6.055216 2.782119 13 6 0 4.478862 7.502943 4.825537 14 6 0 2.993717 7.285384 5.184842 15 6 0 2.087089 8.056257 4.170717 16 6 0 1.292214 7.347453 3.270818 17 6 0 0.558514 8.047952 2.330422 18 6 0 0.530556 9.442679 2.312206 19 6 0 1.358795 10.109765 3.179686 20 6 0 2.142549 9.441787 4.068040 21 6 0 2.642670 7.810296 6.510544 22 6 0 2.259812 7.094262 7.630109 23 6 0 1.764501 5.490336 9.380835 24 6 0 1.654693 6.828316 9.751696 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071157 6.442373 12.153573 27 6 0 0.701867 6.923081 13.395560 28 6 0 0.522753 8.296411 13.582284 29 6 0 0.718255 9.178827 12.516158 30 6 0 1.087132 8.688147 11.278268 31 6 0 0.141111 8.796495 14.864430 32 1 0 4.948562 8.130796 0.459503 33 1 0 4.647513 5.110856 3.293007 34 1 0 1.282534 6.268987 3.235250 35 1 0 -0.184772 9.941781 1.667778 36 1 0 2.662080 8.883321 6.635869 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213179 5.378382 12.028454 39 1 0 0.553267 6.244528 14.222613 40 1 0 0.579331 10.239675 12.664854 41 1 0 1.240811 9.359629 10.446713 42 1 0 4.764466 8.531456 5.012095 43 1 0 5.076216 6.831562 5.439853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046821 0.000000 3 F 5.660418 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758949 4.448790 4.556861 0.964538 0.000000 6 N 6.854918 5.145340 5.402279 4.153183 4.679869 7 N 6.506841 5.187267 3.423370 4.004129 4.627360 8 N 5.342681 5.295136 3.598160 2.868182 3.626759 9 N 2.595683 7.614714 4.747003 4.191295 4.212064 10 N 9.328706 14.554862 11.565240 11.689669 11.570502 11 C 7.256605 5.070601 4.619100 4.568129 5.105820 12 C 5.615694 5.256911 4.833480 3.010187 3.678986 13 C 4.290977 5.762699 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512653 3.610814 2.360013 2.456406 2.515663 16 C 5.013659 2.341855 3.626588 2.774353 2.484316 17 C 6.301068 1.342583 4.091053 4.157134 3.814682 18 C 7.037318 2.367890 3.630725 5.046401 4.814430 19 C 6.679932 3.599181 2.371354 4.848655 4.804999 20 C 5.529458 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807728 2.869294 2.389976 2.670428 22 C 1.769911 6.641079 4.182855 2.858516 2.947240 23 C 1.690541 8.364364 6.603398 4.428986 4.329048 24 C 2.555285 8.505822 6.071006 4.887392 4.827537 25 C 3.984971 9.724749 7.069511 6.342644 6.259056 26 C 4.674701 10.800047 8.419963 7.289485 7.174663 27 C 6.049220 11.969794 9.430326 8.624889 8.502005 28 C 6.750805 12.172600 9.283896 9.111701 9.004497 29 C 6.299868 11.235604 8.081770 8.380196 8.300456 30 C 4.993849 9.984200 6.884043 6.999970 6.936081 31 C 8.173381 13.478308 10.525549 10.534347 10.419826 32 H 8.281716 5.305506 5.159192 5.577372 6.049531 33 H 5.087063 5.647036 5.461670 2.697553 3.363591 34 H 4.720881 2.551193 4.517201 2.425315 1.987981 35 H 8.016434 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103106 2.210054 3.368147 3.631956 37 H 2.421529 9.123827 7.666864 5.200232 5.055202 38 H 4.384648 10.836948 8.801009 7.132857 7.007028 39 H 6.735512 12.825376 10.453325 9.408152 9.270484 40 H 7.131294 11.588977 8.213118 9.008437 8.941286 41 H 4.941494 9.312386 5.944387 6.565593 6.533781 42 H 4.923968 6.213952 2.327598 3.293065 4.054418 43 H 3.969376 6.626722 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040941 0.000000 10 N 15.542096 14.286046 13.537420 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810956 14.352625 13 C 3.583954 2.421506 1.437730 4.704423 12.134285 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616936 12.003982 16 C 4.105925 3.687598 3.426780 5.547978 12.852842 17 C 4.704430 4.245037 4.375072 6.593145 13.642982 18 C 5.412909 4.433616 4.861376 6.833108 13.613056 19 C 5.455849 3.959128 4.426220 6.114038 12.848995 20 C 4.903101 3.283758 3.448181 5.019280 12.063046 21 C 5.695691 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863631 1.335660 8.877600 23 C 8.501374 7.970779 6.863674 2.299955 7.750608 24 C 8.871697 7.989651 7.031742 1.340902 6.842422 25 C 10.289103 9.285018 8.389396 2.432669 5.374358 26 C 11.310495 10.463343 9.483654 3.708946 4.818798 27 C 12.621122 11.673877 10.744358 4.846358 3.499171 28 C 13.000663 11.837048 11.031776 5.046300 2.586861 29 C 12.128727 10.814242 10.111904 4.202458 3.503208 30 C 10.761179 9.499657 8.764416 2.821170 4.821624 31 C 14.401592 13.182327 12.410785 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643746 14.106396 34 H 3.949478 4.088810 3.569101 5.754411 13.085416 35 H 6.223936 5.331308 5.868823 7.741063 14.256634 36 H 6.175006 4.658645 4.145981 2.549177 9.697105 37 H 9.242549 8.881203 7.718656 3.332259 7.688039 38 H 11.178174 10.536916 9.464332 4.064022 5.616910 39 H 13.433997 12.586107 11.606031 5.807213 3.477360 40 H 12.605825 11.144090 10.552574 4.838314 3.483999 41 H 10.139401 8.736984 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783580 11.976779 43 H 4.005090 3.236683 2.078638 4.667746 11.943431 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040525 3.694706 3.549091 2.561729 1.394291 17 C 4.425975 4.635062 4.678863 3.828764 2.392340 18 C 4.793664 5.407209 5.066411 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232516 4.445225 3.129101 2.573287 1.390436 21 C 5.579798 4.614345 2.511038 1.468418 2.417428 22 C 6.775351 5.534412 3.599559 2.560171 3.594810 23 C 8.822363 7.251938 5.671780 4.726471 5.816644 24 C 8.984424 7.652584 5.718225 4.781010 5.730806 25 C 10.335723 9.076476 7.034701 6.144088 6.998096 26 C 11.465742 10.063799 8.150913 7.278058 8.207481 27 C 12.719249 11.381338 9.383348 8.532276 9.396843 28 C 12.955016 11.801447 9.641629 8.811633 9.543711 29 C 11.971818 10.977869 8.723326 7.906393 8.531135 30 C 10.634779 9.607631 7.385545 6.537021 7.205309 31 C 14.322270 13.208065 11.012208 10.203688 10.894507 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240325 3.472695 3.777323 2.786058 2.171806 35 H 5.568183 6.355557 6.137496 5.434057 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663011 37 H 9.668004 7.987083 6.583051 5.670556 6.774472 38 H 11.460157 9.911754 8.189045 7.324070 8.347381 39 H 13.599885 12.176749 10.261528 9.419155 10.328388 40 H 12.340586 11.502789 9.173382 8.396885 8.898933 41 H 9.905702 9.042247 6.747583 5.921356 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846416 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540308 4.676922 4.975112 4.246234 2.979548 22 C 4.472557 5.647177 6.065103 5.450812 4.267664 23 C 6.403456 7.596323 8.192018 7.743253 6.631944 24 C 6.511734 7.600291 7.965211 7.351651 6.274726 25 C 7.810255 8.809558 9.052871 8.381127 7.380226 26 C 8.931483 9.966694 10.302747 9.698616 8.690236 27 C 10.150813 11.123091 11.367430 10.721501 9.768422 28 C 10.383589 11.254661 11.328224 10.592510 9.718871 29 C 9.442440 10.249567 10.209089 9.404608 8.571375 30 C 8.121501 8.986280 9.014952 8.226896 7.325931 31 C 11.740383 12.563275 12.574877 11.821195 10.999281 32 H 4.678247 4.772810 4.967124 4.919567 4.755412 33 H 4.032479 5.125721 6.056070 5.984780 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944489 4.864124 4.852869 3.892032 2.678720 37 H 7.254646 8.451316 9.125490 8.748510 7.655325 38 H 8.976618 10.080030 10.554144 10.035331 8.985721 39 H 11.031968 12.028157 12.332335 11.727539 10.763997 40 H 9.855002 10.564306 10.383395 9.518027 8.774137 41 H 7.452850 8.249861 8.165878 7.306593 6.442620 42 H 4.060843 5.011505 5.103501 4.177006 2.931619 43 H 4.391984 5.617632 6.104353 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271183 33 H 4.653914 5.333429 6.746660 7.322657 8.772076 34 H 3.866931 4.577219 6.213438 6.550987 7.915303 35 H 5.999170 7.045122 9.116265 8.855904 9.879642 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657423 2.139827 42 H 2.695818 3.897796 6.110163 5.919054 7.109618 43 H 2.833098 3.577480 5.319557 5.504437 6.824499 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820171 11.500737 33 H 9.647429 10.996084 11.533890 10.819149 9.446571 34 H 8.922513 10.197888 10.571132 9.742733 8.401229 35 H 11.125427 12.142469 12.048373 10.912603 9.775012 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453786 9.565329 8.549963 7.267204 43 H 7.827261 9.079459 9.443463 8.635715 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953355 4.152037 0.000000 34 H 11.955291 4.960933 3.559169 0.000000 35 H 13.250264 5.575905 7.023545 4.254335 0.000000 36 H 8.606511 6.628860 5.417395 4.505786 5.822958 37 H 6.583057 10.696675 7.377580 6.956349 10.033130 38 H 4.568981 12.464730 9.390115 8.838463 11.407124 39 H 2.663520 14.570512 11.726225 11.011566 13.108710 40 H 2.667009 13.134235 11.431815 10.255647 11.027614 41 H 4.587230 10.723890 8.990728 7.845955 8.912962 42 H 10.886420 4.573895 3.830071 4.516614 6.137462 43 H 10.818451 5.148610 2.784522 4.423662 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083298 8.472473 10.382576 8.888086 43 H 3.386477 6.145439 7.774603 9.896391 9.167216 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794859 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430904807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5078411814 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000009 -0.000005 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3141 517. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2566 1757. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 -0.000000116 0.000000022 2 9 -0.000000840 0.000001129 0.000000406 3 9 0.000000524 -0.000000084 0.000000093 4 8 -0.000000739 -0.000000076 -0.000000203 5 1 -0.000000921 0.000000224 -0.000000076 6 7 -0.000001255 -0.000000425 -0.000000461 7 7 -0.000000449 -0.000000489 -0.000000367 8 7 -0.000000649 -0.000000610 -0.000000325 9 7 0.000000262 -0.000000096 0.000000291 10 7 0.000001896 0.000000176 0.000000468 11 6 -0.000000834 -0.000000627 -0.000000484 12 6 -0.000001118 -0.000000559 -0.000000567 13 6 -0.000000348 -0.000000635 -0.000000441 14 6 -0.000000372 -0.000000251 -0.000000237 15 6 -0.000000168 0.000000046 0.000000179 16 6 -0.000000728 0.000000427 -0.000000005 17 6 -0.000000651 0.000000797 0.000000185 18 6 -0.000000159 0.000000674 0.000000324 19 6 0.000000151 0.000000670 0.000000218 20 6 0.000000178 0.000000261 0.000000142 21 6 0.000000022 -0.000000112 -0.000000035 22 6 -0.000000109 -0.000000181 0.000000028 23 6 -0.000000286 0.000000088 -0.000000086 24 6 0.000000224 -0.000000107 -0.000000126 25 6 0.000000564 -0.000000034 0.000000096 26 6 0.000000463 0.000000047 0.000000028 27 6 0.000000814 -0.000000018 0.000000150 28 6 0.000001250 0.000000085 0.000000312 29 6 0.000001363 0.000000142 0.000000267 30 6 0.000001018 0.000000003 0.000000212 31 6 0.000001583 0.000000165 0.000000429 32 1 -0.000000814 -0.000000466 -0.000000378 33 1 -0.000001331 -0.000000571 -0.000000521 34 1 -0.000000965 0.000000500 0.000000056 35 1 -0.000000039 0.000001078 0.000000495 36 1 0.000000364 -0.000000038 0.000000001 37 1 -0.000000421 0.000000124 -0.000000188 38 1 0.000000092 0.000000044 0.000000030 39 1 0.000000712 0.000000067 0.000000174 40 1 0.000001708 0.000000157 0.000000417 41 1 0.000001086 0.000000071 0.000000263 42 1 0.000000009 -0.000000636 -0.000000323 43 1 -0.000000465 -0.000000845 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000055 Search for a local minimum. Step number 174 out of a maximum of 236 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 174 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.81735739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57787 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00001 0.00001 1.84493 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00001 -0.00001 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00001 0.00001 -3.08362 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93216 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00001 -0.00001 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98282 D38 1.24703 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00001 -0.00001 -0.07128 D40 -3.11461 0.00000 0.00000 -0.00001 -0.00001 -3.11462 D41 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 D42 -1.09379 -0.00000 0.00000 -0.00001 -0.00001 -1.09380 D43 -2.20306 -0.00000 0.00000 -0.00001 -0.00001 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00001 -0.00001 1.03677 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00002 0.00002 -1.97920 D48 1.18592 0.00000 0.00000 0.00001 0.00001 1.18593 D49 2.20990 0.00000 0.00000 0.00002 0.00002 2.20991 D50 -0.90814 0.00000 0.00000 0.00001 0.00001 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09030 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00001 -0.00001 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00001 -0.00001 0.09395 D72 -3.10405 -0.00000 0.00000 -0.00001 -0.00001 -3.10407 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00001 -0.00001 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05949 0.00000 0.00000 0.00005 0.00005 -3.05944 D80 0.08187 0.00000 0.00000 0.00005 0.00005 0.08192 D81 0.09463 0.00000 0.00000 0.00005 0.00005 0.09468 D82 -3.04719 0.00000 0.00000 0.00005 0.00005 -3.04715 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.333283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230104 5.329648 7.763645 2 9 0 -0.202168 7.355378 1.467728 3 9 0 3.056406 10.102789 4.835396 4 8 0 2.796129 5.892597 5.092501 5 1 0 1.848785 5.714522 5.058404 6 7 0 4.823090 6.250494 1.485251 7 7 0 4.793594 8.246654 2.542679 8 7 0 4.713242 7.233134 3.432953 9 7 0 1.924689 7.702228 8.771194 10 7 0 -0.168722 9.200836 15.905160 11 6 0 4.861766 7.604464 1.395146 12 6 0 4.718890 6.055202 2.782139 13 6 0 4.478840 7.502937 4.825551 14 6 0 2.993690 7.285387 5.184840 15 6 0 2.087080 8.056266 4.170703 16 6 0 1.292221 7.347467 3.270787 17 6 0 0.558541 8.047970 2.330379 18 6 0 0.530589 9.442697 2.312164 19 6 0 1.358812 10.109778 3.179663 20 6 0 2.142546 9.441797 4.068032 21 6 0 2.642637 7.810299 6.510542 22 6 0 2.259780 7.094264 7.630106 23 6 0 1.764480 5.490337 9.380834 24 6 0 1.654677 6.828316 9.751697 25 6 0 1.266116 7.316116 11.080972 26 6 0 1.071221 6.442375 12.153594 27 6 0 0.701944 6.923080 13.395585 28 6 0 0.522775 8.296405 13.582299 29 6 0 0.718210 9.178818 12.516158 30 6 0 1.087075 8.688140 11.278263 31 6 0 0.141147 8.796487 14.864449 32 1 0 4.948595 8.130776 0.459522 33 1 0 4.647497 5.110845 3.293029 34 1 0 1.282540 6.269001 3.235216 35 1 0 -0.184721 9.941803 1.667719 36 1 0 2.662048 8.883324 6.635868 37 1 0 1.583589 4.618168 9.986171 38 1 0 1.213292 5.378390 12.028483 39 1 0 0.553398 6.244531 14.222651 40 1 0 0.579243 10.239661 12.664845 41 1 0 1.240703 9.359619 10.446697 42 1 0 4.764448 8.531449 5.012111 43 1 0 5.076183 6.831554 5.439877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046851 0.000000 3 F 5.660415 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758960 4.448795 4.556860 0.964538 0.000000 6 N 6.854908 5.145318 5.402297 4.153181 4.679869 7 N 6.506834 5.187247 3.423391 4.004128 4.627360 8 N 5.342671 5.295122 3.598176 2.868181 3.626760 9 N 2.595683 7.614752 4.746998 4.191295 4.212072 10 N 9.328705 14.554940 11.565235 11.689670 11.570516 11 C 7.256598 5.070576 4.619121 4.568127 5.105819 12 C 5.615682 5.256896 4.833495 3.010186 3.678987 13 C 4.290967 5.762690 2.963554 2.344349 3.189018 14 C 3.325389 4.902584 2.839683 1.409759 1.947924 15 C 4.512664 3.610814 2.360014 2.456406 2.515664 16 C 5.013680 2.341855 3.626589 2.774352 2.484320 17 C 6.301093 1.342583 4.091053 4.157133 3.814686 18 C 7.037341 2.367890 3.630726 5.046401 4.814433 19 C 6.679947 3.599181 2.371355 4.848655 4.804999 20 C 5.529466 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807740 2.869291 2.389975 2.670428 22 C 1.769911 6.641105 4.182851 2.858515 2.947245 23 C 1.690541 8.364409 6.603394 4.428986 4.329062 24 C 2.555284 8.505870 6.071000 4.887391 4.827548 25 C 3.984970 9.724807 7.069506 6.342644 6.259068 26 C 4.674700 10.800131 8.419953 7.289485 7.174685 27 C 6.049219 11.969882 9.430317 8.624889 8.502026 28 C 6.750804 12.172670 9.283891 9.111701 9.004510 29 C 6.299866 11.235650 8.081769 8.380195 8.300460 30 C 4.993848 9.984237 6.884042 6.999969 6.936083 31 C 8.173380 13.478383 10.525544 10.534348 10.419840 32 H 8.281710 5.305476 5.159214 5.577370 6.049530 33 H 5.087049 5.647027 5.461683 2.697554 3.363593 34 H 4.720904 2.551193 4.517202 2.425313 1.987988 35 H 8.016462 2.594204 4.534864 6.083640 5.788074 36 H 3.753275 6.103116 2.210049 3.368146 3.631955 37 H 2.421530 9.123877 7.666860 5.200233 5.055216 38 H 4.384647 10.837046 8.800996 7.132856 7.007057 39 H 6.735511 12.825479 10.453314 9.408152 9.270510 40 H 7.131293 11.589009 8.213121 9.008437 8.941285 41 H 4.941493 9.312397 5.944390 6.565593 6.533774 42 H 4.923959 6.213941 2.327606 3.293065 4.054418 43 H 3.969356 6.626715 3.891771 2.490172 3.436478 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974536 6.879056 6.040935 0.000000 10 N 15.542087 14.286040 13.537406 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810949 14.352611 13 C 3.583954 2.421506 1.437730 4.704413 12.134267 14 C 4.254958 3.338369 2.455341 3.765428 11.339975 15 C 4.237713 3.164162 2.849306 4.616950 12.004006 16 C 4.105913 3.687586 3.426770 5.548004 12.852887 17 C 4.704417 4.245023 4.375062 6.593178 13.643045 18 C 5.412901 4.433606 4.861370 6.833141 13.613122 19 C 5.455852 3.959129 4.426221 6.114061 12.849039 20 C 4.903109 3.283766 3.448187 5.019292 12.063069 21 C 5.695692 4.534419 3.753941 2.374379 9.904352 22 C 6.711314 5.799149 4.863625 1.335660 8.877601 23 C 8.501363 7.970771 6.863660 2.299955 7.750606 24 C 8.871688 7.989645 7.031730 1.340901 6.842422 25 C 10.289095 9.285012 8.389384 2.432668 5.374358 26 C 11.310476 10.463325 9.483628 3.708944 4.818798 27 C 12.621104 11.673860 10.744333 4.846356 3.499171 28 C 13.000654 11.837042 11.031762 5.046299 2.586861 29 C 12.128727 10.814248 10.111903 4.202459 3.503208 30 C 10.761180 9.499664 8.764417 2.821172 4.821624 31 C 14.401584 13.182321 12.410771 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855030 16.306431 33 H 2.144224 3.227642 2.127913 6.643737 14.106376 34 H 3.949457 4.088792 3.569086 5.754438 13.085462 35 H 6.223924 5.331295 5.868815 7.741102 14.256718 36 H 6.175010 4.658651 4.145985 2.549177 9.697105 37 H 9.242537 8.881194 7.718642 3.332258 7.688035 38 H 11.178146 10.536887 9.464294 4.064018 5.616910 39 H 13.433974 12.586083 11.605999 5.807211 3.477361 40 H 12.605832 11.144105 10.552582 4.838317 3.483999 41 H 10.139411 8.737003 8.110059 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783570 11.976760 43 H 4.005090 3.236683 2.078638 4.667726 11.943395 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203536 1.543402 0.000000 15 C 3.950535 3.585915 2.540771 1.563544 0.000000 16 C 4.040511 3.694697 3.549085 2.561728 1.394291 17 C 4.425958 4.635053 4.678856 3.828764 2.392341 18 C 4.793654 5.407205 5.066406 4.355815 2.792673 19 C 4.661736 5.280884 4.386245 3.830241 2.393626 20 C 4.232525 4.445232 3.129103 2.573288 1.390436 21 C 5.579801 4.614344 2.511037 1.468419 2.417434 22 C 6.775350 5.534406 3.599551 2.560171 3.594821 23 C 8.822355 7.251923 5.671765 4.726471 5.816660 24 C 8.984419 7.652571 5.718210 4.781010 5.730823 25 C 10.335718 9.076463 7.034684 6.144088 6.998116 26 C 11.465727 10.063774 8.150881 7.278054 8.207506 27 C 12.719235 11.381314 9.383318 8.532273 9.396870 28 C 12.955012 11.801433 9.641611 8.811633 9.543734 29 C 11.971824 10.977866 8.723322 7.906396 8.531151 30 C 10.634785 9.607630 7.385544 6.537024 7.205323 31 C 14.322266 13.208050 11.012190 10.203688 10.894530 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845905 3.323050 4.000194 34 H 4.240304 3.472678 3.777314 2.786057 2.171806 35 H 5.568167 6.355549 6.137490 5.434058 3.870563 36 H 5.825755 5.203854 2.912637 2.183774 2.663015 37 H 9.667994 7.987067 6.583036 5.670557 6.774488 38 H 11.460133 9.911719 8.189001 7.324063 8.347409 39 H 13.599865 12.176718 10.261489 9.419152 10.328418 40 H 12.340599 11.502793 9.173388 8.396890 8.898946 41 H 9.905718 9.042256 6.747598 5.921362 6.465538 42 H 3.735132 3.332663 1.083611 2.172116 2.846412 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733361 2.383585 1.360014 0.000000 21 C 3.540317 4.676933 4.975122 4.246241 2.979552 22 C 4.472577 5.647200 6.065125 5.450827 4.267672 23 C 6.403487 7.596361 8.192053 7.743277 6.631956 24 C 6.511766 7.600331 7.965251 7.351678 6.274739 25 C 7.810292 8.809606 9.052919 8.381159 7.380243 26 C 8.931533 9.966761 10.302813 9.698659 8.690258 27 C 10.150865 11.123162 11.367500 10.721548 9.768445 28 C 10.383632 11.254719 11.328282 10.592550 9.718892 29 C 9.442469 10.249605 10.209130 9.404637 8.571390 30 C 8.121524 8.986311 9.014985 8.226920 7.325944 31 C 11.740427 12.563336 12.574940 11.821238 10.999303 32 H 4.678232 4.772791 4.967111 4.919569 4.755421 33 H 4.032474 5.125716 6.056069 5.984784 5.062860 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944497 4.864133 4.852879 3.892039 2.678723 37 H 7.254678 8.451356 9.125528 8.748535 7.655338 38 H 8.976677 10.080108 10.554219 10.035379 8.985743 39 H 11.032028 12.028239 12.332416 11.727592 10.764023 40 H 9.855022 10.564333 10.383426 9.518050 8.774150 41 H 7.452858 8.249872 8.165892 7.306604 6.442627 42 H 4.060835 5.011496 5.103494 4.177002 2.931619 43 H 4.391979 5.617627 6.104349 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798735 3.597925 2.544072 1.468298 0.000000 26 C 6.015364 4.722243 3.012504 2.501695 1.397113 27 C 7.208139 5.974689 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202706 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779557 2.472148 1.397651 31 C 8.775978 7.727994 6.605745 5.683722 4.215656 32 H 6.483439 7.727959 9.833632 9.944387 11.271181 33 H 4.653913 5.333421 6.746642 7.322642 8.772058 34 H 3.866940 4.577239 6.213470 6.551019 7.915340 35 H 5.999183 7.045149 9.116309 8.855952 9.879701 36 H 1.080493 2.085921 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223688 2.928874 38 H 6.197168 4.835813 2.706729 2.735116 2.157626 39 H 8.142062 6.862611 5.047644 4.641448 3.395056 40 H 6.930717 6.169792 5.894539 4.613053 3.395227 41 H 4.456358 3.755468 4.047438 2.657422 2.139827 42 H 2.695818 3.897789 6.110149 5.919039 7.109602 43 H 2.833092 3.577464 5.319529 5.504409 6.824468 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435274 13.668734 13.850003 12.820180 11.500745 33 H 9.647400 10.996055 11.533872 10.819141 9.446565 34 H 8.922566 10.197942 10.571175 9.742761 8.401252 35 H 11.125509 12.142557 12.048448 10.912655 9.775054 36 H 6.239732 7.306048 7.292041 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286705 4.298918 38 H 1.080695 2.125209 3.377272 3.863442 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306921 9.453752 9.565310 8.549962 7.267206 43 H 7.827208 9.079408 9.443429 8.635701 7.310721 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953336 4.152036 0.000000 34 H 11.955335 4.960911 3.559158 0.000000 35 H 13.250344 5.575885 7.023541 4.254336 0.000000 36 H 8.606511 6.628867 5.417396 4.505792 5.822970 37 H 6.583054 10.696668 7.377561 6.956384 10.033177 38 H 4.568981 12.464709 9.390075 8.838526 11.407218 39 H 2.663520 14.570497 11.726189 11.011629 13.108812 40 H 2.667009 13.134251 11.431814 10.255666 11.027653 41 H 4.587230 10.723907 8.990734 7.845963 8.912980 42 H 10.886401 4.573895 3.830072 4.516604 6.137453 43 H 10.818416 5.148610 2.784523 4.423655 7.181917 36 37 38 39 40 36 H 0.000000 37 H 5.529842 0.000000 38 H 6.592705 2.210452 0.000000 39 H 8.304752 4.653398 2.449496 0.000000 40 H 6.521218 6.307551 4.943575 4.288181 0.000000 41 H 4.095057 4.776088 4.284039 4.943075 2.476325 42 H 2.679644 7.083283 8.472424 10.382532 8.888097 43 H 3.386474 6.145411 7.774532 9.896328 9.167215 41 42 43 41 H 0.000000 42 H 6.529730 0.000000 43 H 6.794871 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367610 0.0584596 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5423678265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5071185265 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000058 0.000032 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1877 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3450 225. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000543 -0.000000040 -0.000000303 2 9 -0.000000937 0.000001056 0.000000297 3 9 0.000000422 -0.000000248 -0.000000055 4 8 -0.000000895 -0.000000118 -0.000000195 5 1 -0.000000853 0.000000201 -0.000000060 6 7 -0.000001190 -0.000000555 -0.000000517 7 7 -0.000000533 -0.000000607 -0.000000402 8 7 -0.000000629 -0.000000622 -0.000000509 9 7 0.000000408 0.000000033 -0.000000381 10 7 0.000001887 0.000000166 0.000000431 11 6 -0.000000844 -0.000000352 -0.000000301 12 6 -0.000001200 -0.000000541 -0.000000384 13 6 -0.000000379 -0.000000586 -0.000000259 14 6 -0.000000288 0.000000009 -0.000000092 15 6 -0.000000353 0.000000287 -0.000000035 16 6 -0.000000533 0.000000631 0.000000187 17 6 -0.000000492 0.000000731 0.000000367 18 6 -0.000000026 0.000000932 0.000000454 19 6 0.000000280 0.000000302 0.000000335 20 6 0.000000082 0.000000097 0.000000058 21 6 -0.000000025 -0.000000146 -0.000000180 22 6 0.000000047 0.000000098 -0.000000022 23 6 -0.000000228 -0.000000124 -0.000000144 24 6 0.000000168 0.000000001 0.000000327 25 6 0.000000535 0.000000110 0.000000152 26 6 0.000000438 0.000000000 0.000000127 27 6 0.000000753 0.000000139 0.000000237 28 6 0.000001266 0.000000076 0.000000244 29 6 0.000001372 0.000000107 0.000000368 30 6 0.000001020 0.000000099 0.000000251 31 6 0.000001594 0.000000147 0.000000400 32 1 -0.000000823 -0.000000484 -0.000000416 33 1 -0.000001353 -0.000000554 -0.000000530 34 1 -0.000000994 0.000000511 0.000000094 35 1 -0.000000111 0.000001061 0.000000524 36 1 0.000000338 -0.000000241 0.000000009 37 1 -0.000000534 -0.000000180 0.000000011 38 1 0.000000068 -0.000000104 -0.000000008 39 1 0.000000681 0.000000032 0.000000161 40 1 0.000001724 0.000000133 0.000000400 41 1 0.000001108 0.000000084 0.000000246 42 1 0.000000006 -0.000000740 -0.000000358 43 1 -0.000000435 -0.000000799 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000069 Search for a local minimum. Step number 175 out of a maximum of 236 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 175 DE= 1.32D-11 DEPred=-1.33D-11 R=-9.89D-01 Trust test=-9.89D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.45045710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252988D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57787 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84493 -0.00000 0.00000 -0.00001 -0.00001 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00001 0.00001 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00001 -0.00001 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08362 -0.00000 0.00000 -0.00001 -0.00001 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93216 0.00000 0.00000 0.00001 0.00001 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00001 0.00001 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98282 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00001 0.00001 1.24703 D39 -0.07128 0.00000 0.00000 0.00001 0.00001 -0.07127 D40 -3.11462 -0.00000 0.00000 0.00001 0.00001 -3.11461 D41 1.94954 0.00000 0.00000 0.00001 0.00001 1.94955 D42 -1.09380 0.00000 0.00000 0.00001 0.00001 -1.09379 D43 -2.20307 0.00000 0.00000 0.00001 0.00001 -2.20306 D44 1.03677 0.00000 0.00000 0.00001 0.00001 1.03678 D45 0.08882 -0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97920 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00001 -0.00001 1.18593 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00001 -0.00001 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13471 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09030 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00001 0.00001 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00001 -0.00001 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09395 -0.00000 0.00000 0.00001 0.00001 0.09396 D72 -3.10407 0.00000 0.00000 0.00001 0.00001 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00001 0.00001 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05944 -0.00000 0.00000 -0.00008 -0.00008 -3.05952 D80 0.08192 -0.00000 0.00000 -0.00007 -0.00007 0.08185 D81 0.09468 -0.00000 0.00000 -0.00008 -0.00008 0.09460 D82 -3.04715 -0.00000 0.00000 -0.00007 -0.00007 -3.04722 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.091098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230148 5.329647 7.763651 2 9 0 -0.202208 7.355345 1.467785 3 9 0 3.056413 10.102785 4.835383 4 8 0 2.796168 5.892593 5.092507 5 1 0 1.848826 5.714509 5.058420 6 7 0 4.823083 6.250515 1.485230 7 7 0 4.793580 8.246673 2.542662 8 7 0 4.713247 7.233151 3.432935 9 7 0 1.924714 7.702227 8.771194 10 7 0 -0.168771 9.200847 15.905136 11 6 0 4.861747 7.604486 1.395127 12 6 0 4.718897 6.055220 2.782119 13 6 0 4.478860 7.502949 4.825537 14 6 0 2.993716 7.285386 5.184842 15 6 0 2.087086 8.056255 4.170716 16 6 0 1.292215 7.347448 3.270817 17 6 0 0.558513 8.047944 2.330421 18 6 0 0.530550 9.442670 2.312204 19 6 0 1.358786 10.109760 3.179684 20 6 0 2.142542 9.441785 4.068039 21 6 0 2.642668 7.810298 6.510543 22 6 0 2.259815 7.094263 7.630109 23 6 0 1.764511 5.490336 9.380837 24 6 0 1.654697 6.828315 9.751698 25 6 0 1.266122 7.316117 11.080967 26 6 0 1.071133 6.442371 12.153568 27 6 0 0.701842 6.923078 13.395554 28 6 0 0.522753 8.296411 13.582284 29 6 0 0.718281 9.178830 12.516165 30 6 0 1.087158 8.688149 11.278275 31 6 0 0.141111 8.796496 14.864430 32 1 0 4.948562 8.130800 0.459503 33 1 0 4.647516 5.110861 3.293009 34 1 0 1.282538 6.268982 3.235250 35 1 0 -0.184780 9.941770 1.667775 36 1 0 2.662072 8.883323 6.635868 37 1 0 1.583626 4.618165 9.986173 38 1 0 1.213133 5.378378 12.028444 39 1 0 0.553222 6.244524 14.222602 40 1 0 0.579376 10.239679 12.664865 41 1 0 1.240856 9.359633 10.446725 42 1 0 4.764462 8.531463 5.012094 43 1 0 5.076217 6.831570 5.439853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758949 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145338 5.402280 4.153183 4.679871 7 N 6.506839 5.187266 3.423371 4.004130 4.627362 8 N 5.342678 5.295134 3.598161 2.868181 3.626760 9 N 2.595683 7.614716 4.747002 4.191294 4.212063 10 N 9.328707 14.554865 11.565238 11.689669 11.570501 11 C 7.256604 5.070600 4.619101 4.568129 5.105822 12 C 5.615691 5.256907 4.833480 3.010187 3.678986 13 C 4.290975 5.762697 2.963546 2.344348 3.189018 14 C 3.325388 4.902585 2.839682 1.409760 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013661 2.341855 3.626588 2.774353 2.484317 17 C 6.301071 1.342583 4.091052 4.157133 3.814683 18 C 7.037320 2.367890 3.630725 5.046401 4.814431 19 C 6.679933 3.599181 2.371354 4.848654 4.804999 20 C 5.529458 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807729 2.869293 2.389976 2.670427 22 C 1.769911 6.641081 4.182854 2.858516 2.947239 23 C 1.690541 8.364367 6.603397 4.428985 4.329047 24 C 2.555285 8.505825 6.071006 4.887391 4.827536 25 C 3.984971 9.724752 7.069511 6.342643 6.259055 26 C 4.674702 10.800040 8.419964 7.289485 7.174657 27 C 6.049221 11.969788 9.430327 8.624888 8.502000 28 C 6.750806 12.172603 9.283895 9.111700 9.004496 29 C 6.299868 11.235617 8.081767 8.380195 8.300458 30 C 4.993850 9.984214 6.884040 6.999969 6.936084 31 C 8.173382 13.478311 10.525548 10.534347 10.419825 32 H 8.281715 5.305505 5.159194 5.577373 6.049534 33 H 5.087060 5.647032 5.461669 2.697552 3.363590 34 H 4.720883 2.551193 4.517201 2.425314 1.987982 35 H 8.016437 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103105 2.210053 3.368147 3.631955 37 H 2.421529 9.123831 7.666863 5.200231 5.055201 38 H 4.384649 10.836932 8.801013 7.132856 7.007019 39 H 6.735513 12.825364 10.453326 9.408151 9.270477 40 H 7.131294 11.588997 8.213114 9.008437 8.941290 41 H 4.941495 9.312409 5.944382 6.565593 6.533788 42 H 4.923966 6.213951 2.327598 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286045 13.537419 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205762 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134284 14 C 4.254957 3.338368 2.455339 3.765427 11.339974 15 C 4.237712 3.164163 2.849305 4.616936 12.003982 16 C 4.105924 3.687598 3.426778 5.547979 12.852843 17 C 4.704429 4.245037 4.375070 6.593147 13.642984 18 C 5.412908 4.433615 4.861375 6.833110 13.613057 19 C 5.455849 3.959128 4.426220 6.114039 12.848995 20 C 4.903101 3.283759 3.448180 5.019281 12.063046 21 C 5.695692 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750609 24 C 8.871697 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285018 8.389395 2.432669 5.374358 26 C 11.310498 10.463347 9.483658 3.708947 4.818798 27 C 12.621124 11.673880 10.744361 4.846359 3.499171 28 C 13.000663 11.837048 11.031775 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821625 31 C 14.401592 13.182326 12.410783 6.442529 1.158704 32 H 2.145537 2.092127 3.114874 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106394 34 H 3.949477 4.088809 3.569099 5.754412 13.085417 35 H 6.223935 5.331308 5.868822 7.741064 14.256635 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688041 38 H 11.178180 10.536924 9.464341 4.064025 5.616909 39 H 13.434001 12.586113 11.606038 5.807214 3.477361 40 H 12.605820 11.144083 10.552565 4.838313 3.483999 41 H 10.139395 8.736975 8.110035 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783579 11.976778 43 H 4.005090 3.236683 2.078638 4.667745 11.943429 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203534 1.543401 0.000000 15 C 3.950536 3.585913 2.540772 1.563544 0.000000 16 C 4.040525 3.694703 3.549091 2.561728 1.394291 17 C 4.425974 4.635060 4.678862 3.828764 2.392340 18 C 4.793664 5.407207 5.066410 4.355814 2.792672 19 C 4.661735 5.280880 4.386246 3.830241 2.393626 20 C 4.232517 4.445224 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417428 22 C 6.775351 5.534411 3.599558 2.560170 3.594811 23 C 8.822362 7.251936 5.671778 4.726471 5.816645 24 C 8.984424 7.652583 5.718224 4.781010 5.730807 25 C 10.335723 9.076475 7.034700 6.144088 6.998097 26 C 11.465745 10.063802 8.150918 7.278059 8.207478 27 C 12.719252 11.381340 9.383353 8.532277 9.396841 28 C 12.955016 11.801446 9.641628 8.811633 9.543711 29 C 11.971815 10.977864 8.723319 7.906392 8.531138 30 C 10.634775 9.607627 7.385538 6.537020 7.205313 31 C 14.322270 13.208064 11.012207 10.203687 10.894507 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323047 4.000189 34 H 4.240326 3.472692 3.777322 2.786058 2.171806 35 H 5.568183 6.355555 6.137495 5.434057 3.870562 36 H 5.825750 5.203852 2.912637 2.183774 2.663010 37 H 9.668002 7.987080 6.583048 5.670556 6.774472 38 H 11.460164 9.911761 8.189056 7.324073 8.347377 39 H 13.599890 12.176754 10.261535 9.419157 10.328384 40 H 12.340581 11.502782 9.173371 8.396882 8.898938 41 H 9.905696 9.042239 6.747570 5.921354 6.465538 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123494 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540308 4.676923 4.975112 4.246233 2.979548 22 C 4.472559 5.647179 6.065104 5.450812 4.267664 23 C 6.403458 7.596326 8.192020 7.743254 6.631944 24 C 6.511736 7.600294 7.965213 7.351653 6.274726 25 C 7.810257 8.809560 9.052873 8.381128 7.380226 26 C 8.931478 9.966688 10.302741 9.698612 8.690235 27 C 10.150809 11.123086 11.367424 10.721497 9.768420 28 C 10.383591 11.254663 11.328225 10.592510 9.718871 29 C 9.442448 10.249576 10.209098 9.404613 8.571377 30 C 8.121509 8.986290 9.014962 8.226902 7.325933 31 C 11.740385 12.563277 12.574879 11.821196 10.999281 32 H 4.678247 4.772811 4.967125 4.919569 4.755414 33 H 4.032476 5.125717 6.056068 5.984778 5.062852 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944488 4.864123 4.852867 3.892031 2.678719 37 H 7.254648 8.451319 9.125493 8.748512 7.655326 38 H 8.976609 10.080018 10.554132 10.035324 8.985718 39 H 11.031961 12.028148 12.332325 11.727532 10.763994 40 H 9.855013 10.564321 10.383410 9.518036 8.774140 41 H 7.452864 8.249880 8.165896 7.306605 6.442625 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391984 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208144 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944390 11.271183 33 H 4.653913 5.333427 6.746657 7.322655 8.772074 34 H 3.866931 4.577221 6.213439 6.550988 7.915304 35 H 5.999170 7.045123 9.116267 8.855906 9.879643 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142069 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657423 2.139827 42 H 2.695819 3.897795 6.110161 5.919053 7.109618 43 H 2.833098 3.577478 5.319554 5.504436 6.824498 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647432 10.996086 11.533889 10.819144 9.446566 34 H 8.922508 10.197883 10.571133 9.742740 8.401237 35 H 11.125419 12.142462 12.048374 10.912614 9.775024 36 H 6.239740 7.306054 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252329 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306963 9.453792 9.565328 8.549956 7.267195 43 H 7.827269 9.079466 9.443462 8.635706 7.310721 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953354 4.152037 0.000000 34 H 11.955292 4.960934 3.559165 0.000000 35 H 13.250266 5.575906 7.023542 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505785 5.822956 37 H 6.583060 10.696674 7.377576 6.956351 10.033134 38 H 4.568980 12.464736 9.390121 8.838453 11.407110 39 H 2.663520 14.570516 11.726229 11.011558 13.108697 40 H 2.667009 13.134230 11.431808 10.255657 11.027632 41 H 4.587230 10.723885 8.990720 7.845969 8.912983 42 H 10.886420 4.573894 3.830071 4.516613 6.137461 43 H 10.818449 5.148609 2.784523 4.423662 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521206 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679644 7.083296 8.472487 10.382586 8.888073 43 H 3.386479 6.145436 7.774619 9.896403 9.167201 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794840 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5431548446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5079055428 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000081 -0.000045 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 5.76D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000048 -0.000000177 2 9 -0.000000954 0.000001074 0.000000347 3 9 0.000000478 -0.000000097 0.000000023 4 8 -0.000000796 -0.000000001 -0.000000188 5 1 -0.000000827 0.000000218 -0.000000074 6 7 -0.000001356 -0.000000500 -0.000000515 7 7 -0.000000381 -0.000000609 -0.000000306 8 7 -0.000000628 -0.000000487 -0.000000382 9 7 0.000000331 -0.000000029 0.000000224 10 7 0.000001883 0.000000184 0.000000478 11 6 -0.000000843 -0.000000573 -0.000000484 12 6 -0.000001001 -0.000000545 -0.000000510 13 6 -0.000000318 -0.000000589 -0.000000426 14 6 -0.000000457 -0.000000273 -0.000000083 15 6 -0.000000344 0.000000329 -0.000000073 16 6 -0.000000629 0.000000446 0.000000207 17 6 -0.000000529 0.000000858 0.000000271 18 6 -0.000000189 0.000000774 0.000000313 19 6 0.000000228 0.000000482 0.000000281 20 6 0.000000161 0.000000117 0.000000164 21 6 0.000000026 -0.000000097 0.000000083 22 6 -0.000000106 -0.000000166 -0.000000205 23 6 -0.000000331 -0.000000087 0.000000053 24 6 0.000000159 0.000000056 -0.000000137 25 6 0.000000566 -0.000000000 0.000000134 26 6 0.000000420 0.000000007 0.000000168 27 6 0.000000788 0.000000069 0.000000170 28 6 0.000001209 0.000000160 0.000000367 29 6 0.000001338 0.000000047 0.000000348 30 6 0.000001012 0.000000120 0.000000242 31 6 0.000001650 0.000000091 0.000000269 32 1 -0.000000819 -0.000000476 -0.000000382 33 1 -0.000001309 -0.000000545 -0.000000565 34 1 -0.000000973 0.000000527 -0.000000008 35 1 -0.000000023 0.000001058 0.000000500 36 1 0.000000408 -0.000000175 0.000000003 37 1 -0.000000429 0.000000026 -0.000000093 38 1 0.000000118 -0.000000002 -0.000000000 39 1 0.000000712 0.000000066 0.000000149 40 1 0.000001726 0.000000125 0.000000404 41 1 0.000001107 0.000000054 0.000000241 42 1 -0.000000010 -0.000000758 -0.000000337 43 1 -0.000000496 -0.000000830 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 Search for a local minimum. Step number 176 out of a maximum of 236 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 176 DE= 3.27D-11 DEPred=-2.09D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.78163038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91660 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05947 D80 0.08185 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00004 0.00004 0.09464 D82 -3.04722 0.00000 0.00000 0.00004 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.812199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329646 7.763647 2 9 0 -0.202198 7.355363 1.467770 3 9 0 3.056418 10.102785 4.835388 4 8 0 2.796155 5.892593 5.092504 5 1 0 1.848811 5.714514 5.058412 6 7 0 4.823082 6.250507 1.485235 7 7 0 4.793586 8.246664 2.542668 8 7 0 4.713247 7.233142 3.432940 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168754 9.200844 15.905143 11 6 0 4.861752 7.604477 1.395132 12 6 0 4.718895 6.055212 2.782124 13 6 0 4.478856 7.502940 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087087 8.056260 4.170713 16 6 0 1.292216 7.347458 3.270809 17 6 0 0.558522 8.047958 2.330410 18 6 0 0.530566 9.442684 2.312194 19 6 0 1.358801 10.109769 3.179680 20 6 0 2.142549 9.441790 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071178 6.442374 12.153580 27 6 0 0.701892 6.923081 13.395568 28 6 0 0.522759 8.296410 13.582288 29 6 0 0.718239 9.178825 12.516158 30 6 0 1.087113 8.688144 11.278266 31 6 0 0.141122 8.796493 14.864436 32 1 0 4.948571 8.130791 0.459509 33 1 0 4.647509 5.110853 3.293013 34 1 0 1.282536 6.268992 3.235239 35 1 0 -0.184756 9.941788 1.667761 36 1 0 2.662073 8.883321 6.635870 37 1 0 1.583600 4.618166 9.986171 38 1 0 1.213217 5.378385 12.028464 39 1 0 0.553311 6.244530 14.222626 40 1 0 0.579301 10.239671 12.664850 41 1 0 1.240775 9.359626 10.446707 42 1 0 4.764462 8.531453 5.012101 43 1 0 5.076206 6.831558 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758953 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145333 5.402284 4.153182 4.679869 7 N 6.506840 5.187262 3.423376 4.004129 4.627360 8 N 5.342679 5.295133 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212067 10 N 9.328706 14.554884 11.565238 11.689670 11.570507 11 C 7.256604 5.070594 4.619105 4.568128 5.105819 12 C 5.615692 5.256907 4.833484 3.010187 3.678986 13 C 4.290975 5.762696 2.963549 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157134 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947242 23 C 1.690541 8.364376 6.603397 4.428986 4.329053 24 C 2.555285 8.505835 6.071004 4.887392 4.827541 25 C 3.984971 9.724766 7.069510 6.342644 6.259061 26 C 4.674701 10.800073 8.419960 7.289486 7.174671 27 C 6.049220 11.969821 9.430323 8.624889 8.502013 28 C 6.750805 12.172620 9.283894 9.111701 9.004502 29 C 6.299867 11.235617 8.081770 8.380196 8.300458 30 C 4.993849 9.984210 6.884043 6.999970 6.936082 31 C 8.173381 13.478330 10.525547 10.534348 10.419831 32 H 8.281715 5.305496 5.159198 5.577371 6.049530 33 H 5.087061 5.647035 5.461674 2.697555 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421530 9.123841 7.666864 5.200233 5.055207 38 H 4.384648 10.836978 8.801005 7.132857 7.007038 39 H 6.735512 12.825408 10.453321 9.408153 9.270493 40 H 7.131294 11.588985 8.213119 9.008437 8.941286 41 H 4.941494 9.312387 5.944388 6.565593 6.533779 42 H 4.923966 6.213950 2.327601 3.293065 4.054418 43 H 3.969372 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616940 12.003989 16 C 4.105921 3.687595 3.426778 5.547985 12.852855 17 C 4.704426 4.245033 4.375070 6.593155 13.643000 18 C 5.412906 4.433613 4.861375 6.833118 13.613075 19 C 5.455849 3.959128 4.426221 6.114044 12.849007 20 C 4.903103 3.283760 3.448183 5.019284 12.063052 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310490 10.463337 9.483646 3.708946 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761180 9.499659 8.764417 2.821171 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949471 4.088804 3.569097 5.754419 13.085430 35 H 6.223932 5.331304 5.868821 7.741074 14.256658 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178166 10.536907 9.464321 4.064021 5.616910 39 H 13.433991 12.586100 11.606022 5.807213 3.477360 40 H 12.605828 11.144095 10.552577 4.838316 3.483999 41 H 10.139404 8.736990 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236684 2.078637 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573288 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726472 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034696 6.144089 6.998102 26 C 11.465737 10.063793 8.150903 7.278057 8.207489 27 C 12.719245 11.381331 9.383339 8.532275 9.396851 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971820 10.977869 8.723325 7.906394 8.531140 30 C 10.634781 9.607632 7.385546 6.537022 7.205313 31 C 14.322269 13.208061 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323050 4.000193 34 H 4.240318 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663013 37 H 9.668002 7.987080 6.583048 5.670557 6.774477 38 H 11.460150 9.911744 8.189031 7.324068 8.347390 39 H 13.599879 12.176741 10.261516 9.419154 10.328397 40 H 12.340590 11.502791 9.173384 8.396886 8.898936 41 H 9.905707 9.042251 6.747589 5.921358 6.465532 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631947 24 C 6.511743 7.600303 7.965223 7.351659 6.274729 25 C 7.810266 8.809572 9.052885 8.381136 7.380231 26 C 8.931498 9.966714 10.302767 9.698629 8.690243 27 C 10.150829 11.123112 11.367451 10.721515 9.768429 28 C 10.383602 11.254678 11.328241 10.592521 9.718877 29 C 9.442448 10.249577 10.209100 9.404615 8.571378 30 C 8.121507 8.986288 9.014960 8.226902 7.325934 31 C 11.740396 12.563293 12.574895 11.821208 10.999287 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032479 5.125720 6.056071 5.984782 5.062856 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864128 4.852873 3.892035 2.678722 37 H 7.254655 8.451327 9.125501 8.748517 7.655329 38 H 8.976637 10.080055 10.554167 10.035346 8.985727 39 H 11.031987 12.028183 12.332360 11.727555 10.764005 40 H 9.855006 10.564312 10.383402 9.518033 8.774140 41 H 7.452850 8.249862 8.165880 7.306595 6.442621 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787501 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213448 6.550996 7.915314 35 H 5.999174 7.045129 9.116277 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109613 43 H 2.833096 3.577476 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647422 10.996076 11.533886 10.819148 9.446571 34 H 8.922530 10.197905 10.571145 9.742741 8.401236 35 H 11.125452 12.142496 12.048395 10.912618 9.775023 36 H 6.239735 7.306050 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306944 9.453775 9.565323 8.549963 7.267205 43 H 7.827245 9.079444 9.443454 8.635712 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955304 4.960926 3.559167 0.000000 35 H 13.250287 5.575897 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583056 10.696674 7.377577 6.956359 10.033144 38 H 4.568981 12.464724 9.390104 8.838483 11.407153 39 H 2.663520 14.570507 11.726215 11.011586 13.108741 40 H 2.667009 13.134239 11.431816 10.255651 11.027623 41 H 4.587230 10.723894 8.990732 7.845956 8.912965 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288180 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083294 8.472457 10.382562 8.888090 43 H 3.386475 6.145433 7.774581 9.896372 9.167217 41 42 43 41 H 0.000000 42 H 6.529716 0.000000 43 H 6.794864 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428379507 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075886521 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000043 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3259 3153. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000000095 -0.000000173 2 9 -0.000000898 0.000001082 0.000000345 3 9 0.000000462 -0.000000193 0.000000016 4 8 -0.000000846 -0.000000161 -0.000000225 5 1 -0.000000897 0.000000208 -0.000000062 6 7 -0.000001201 -0.000000529 -0.000000468 7 7 -0.000000503 -0.000000524 -0.000000385 8 7 -0.000000669 -0.000000633 -0.000000450 9 7 0.000000274 -0.000000040 -0.000000016 10 7 0.000001888 0.000000177 0.000000464 11 6 -0.000000844 -0.000000456 -0.000000363 12 6 -0.000001174 -0.000000554 -0.000000478 13 6 -0.000000356 -0.000000587 -0.000000315 14 6 -0.000000322 -0.000000070 -0.000000177 15 6 -0.000000232 0.000000125 0.000000087 16 6 -0.000000633 0.000000514 0.000000099 17 6 -0.000000563 0.000000779 0.000000273 18 6 -0.000000087 0.000000857 0.000000397 19 6 0.000000226 0.000000410 0.000000292 20 6 0.000000157 0.000000263 0.000000095 21 6 0.000000019 -0.000000150 -0.000000146 22 6 0.000000003 -0.000000034 0.000000028 23 6 -0.000000284 -0.000000007 -0.000000114 24 6 0.000000249 -0.000000025 0.000000114 25 6 0.000000546 0.000000029 0.000000104 26 6 0.000000448 0.000000008 0.000000071 27 6 0.000000779 0.000000064 0.000000187 28 6 0.000001264 0.000000090 0.000000274 29 6 0.000001377 0.000000123 0.000000323 30 6 0.000001016 0.000000058 0.000000231 31 6 0.000001587 0.000000152 0.000000407 32 1 -0.000000820 -0.000000479 -0.000000401 33 1 -0.000001351 -0.000000561 -0.000000526 34 1 -0.000000986 0.000000486 0.000000078 35 1 -0.000000081 0.000001065 0.000000511 36 1 0.000000346 -0.000000109 0.000000010 37 1 -0.000000478 -0.000000027 -0.000000097 38 1 0.000000076 -0.000000026 0.000000007 39 1 0.000000690 0.000000042 0.000000166 40 1 0.000001722 0.000000147 0.000000407 41 1 0.000001106 0.000000077 0.000000252 42 1 0.000000019 -0.000000671 -0.000000349 43 1 -0.000000457 -0.000000826 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 Search for a local minimum. Step number 177 out of a maximum of 236 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 177 DE= -3.77D-11 DEPred=-5.81D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.53059429D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00004 -0.00004 0.08185 D81 0.09464 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.797164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329647 7.763650 2 9 0 -0.202204 7.355346 1.467780 3 9 0 3.056410 10.102786 4.835384 4 8 0 2.796166 5.892593 5.092506 5 1 0 1.848823 5.714509 5.058418 6 7 0 4.823084 6.250514 1.485233 7 7 0 4.793581 8.246673 2.542664 8 7 0 4.713247 7.233151 3.432937 9 7 0 1.924711 7.702227 8.771194 10 7 0 -0.168764 9.200846 15.905139 11 6 0 4.861748 7.604485 1.395129 12 6 0 4.718898 6.055220 2.782122 13 6 0 4.478858 7.502948 4.825538 14 6 0 2.993714 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170715 16 6 0 1.292215 7.347449 3.270814 17 6 0 0.558515 8.047945 2.330416 18 6 0 0.530553 9.442671 2.312199 19 6 0 1.358788 10.109760 3.179681 20 6 0 2.142541 9.441786 4.068038 21 6 0 2.642665 7.810298 6.510543 22 6 0 2.259810 7.094263 7.630109 23 6 0 1.764507 5.490336 9.380837 24 6 0 1.654694 6.828315 9.751697 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071138 6.442371 12.153570 27 6 0 0.701849 6.923079 13.395556 28 6 0 0.522756 8.296411 13.582286 29 6 0 0.718277 9.178829 12.516165 30 6 0 1.087153 8.688148 11.278274 31 6 0 0.141116 8.796495 14.864432 32 1 0 4.948564 8.130798 0.459505 33 1 0 4.647517 5.110861 3.293011 34 1 0 1.282538 6.268983 3.235247 35 1 0 -0.184775 9.941771 1.667769 36 1 0 2.662070 8.883323 6.635868 37 1 0 1.583622 4.618165 9.986173 38 1 0 1.213143 5.378378 12.028446 39 1 0 0.553235 6.244524 14.222606 40 1 0 0.579369 10.239678 12.664864 41 1 0 1.240846 9.359632 10.446723 42 1 0 4.764460 8.531462 5.012096 43 1 0 5.076214 6.831570 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402281 4.153183 4.679870 7 N 6.506839 5.187264 3.423373 4.004129 4.627361 8 N 5.342679 5.295134 3.598162 2.868181 3.626760 9 N 2.595683 7.614719 4.747002 4.191295 4.212064 10 N 9.328707 14.554873 11.565237 11.689669 11.570503 11 C 7.256604 5.070598 4.619102 4.568129 5.105821 12 C 5.615691 5.256908 4.833481 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157133 3.814683 18 C 7.037322 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641083 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428985 4.329049 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724757 7.069510 6.342644 6.259057 26 C 4.674702 10.800048 8.419963 7.289485 7.174660 27 C 6.049221 11.969796 9.430326 8.624889 8.502003 28 C 6.750806 12.172610 9.283894 9.111701 9.004498 29 C 6.299868 11.235622 8.081767 8.380196 8.300460 30 C 4.993850 9.984218 6.884040 6.999970 6.936085 31 C 8.173382 13.478318 10.525547 10.534347 10.419827 32 H 8.281715 5.305502 5.159195 5.577372 6.049533 33 H 5.087060 5.647033 5.461671 2.697553 3.363591 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210054 3.368147 3.631955 37 H 2.421529 9.123835 7.666864 5.200231 5.055202 38 H 4.384649 10.836941 8.801012 7.132857 7.007023 39 H 6.735512 12.825373 10.453325 9.408152 9.270480 40 H 7.131294 11.589000 8.213114 9.008437 8.941291 41 H 4.941494 9.312410 5.944382 6.565593 6.533788 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969372 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205762 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339974 15 C 4.237712 3.164163 2.849306 4.616937 12.003985 16 C 4.105923 3.687597 3.426778 5.547981 12.852848 17 C 4.704428 4.245035 4.375070 6.593150 13.642991 18 C 5.412907 4.433614 4.861375 6.833113 13.613064 19 C 5.455849 3.959128 4.426220 6.114041 12.849000 20 C 4.903102 3.283759 3.448181 5.019282 12.063048 21 C 5.695691 4.534416 3.753941 2.374380 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673879 10.744359 4.846358 3.499171 28 C 13.000662 11.837047 11.031773 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821624 31 C 14.401591 13.182325 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114874 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949475 4.088808 3.569099 5.754414 13.085422 35 H 6.223934 5.331306 5.868821 7.741068 14.256645 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688041 38 H 11.178177 10.536921 9.464338 4.064024 5.616909 39 H 13.433999 12.586110 11.606035 5.807214 3.477360 40 H 12.605820 11.144083 10.552565 4.838313 3.483999 41 H 10.139396 8.736976 8.110036 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667743 11.943425 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585913 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816646 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034699 6.144088 6.998099 26 C 11.465744 10.063800 8.150915 7.278059 8.207481 27 C 12.719250 11.381338 9.383350 8.532276 9.396844 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971815 10.977864 8.723318 7.906392 8.531140 30 C 10.634776 9.607627 7.385537 6.537020 7.205314 31 C 14.322269 13.208062 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472692 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663011 37 H 9.668002 7.987080 6.583048 5.670556 6.774474 38 H 11.460162 9.911758 8.189052 7.324072 8.347380 39 H 13.599888 12.176751 10.261531 9.419156 10.328387 40 H 12.340581 11.502782 9.173371 8.396883 8.898939 41 H 9.905697 9.042240 6.747571 5.921354 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975113 4.246234 2.979548 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403460 7.596329 8.192023 7.743256 6.631945 24 C 6.511738 7.600297 7.965217 7.351655 6.274728 25 C 7.810260 8.809564 9.052878 8.381131 7.380228 26 C 8.931483 9.966694 10.302747 9.698616 8.690237 27 C 10.150814 11.123093 11.367431 10.721502 9.768423 28 C 10.383595 11.254669 11.328231 10.592514 9.718874 29 C 9.442451 10.249580 10.209102 9.404617 8.571378 30 C 8.121511 8.986294 9.014966 8.226905 7.325935 31 C 11.740389 12.563283 12.574885 11.821200 10.999283 32 H 4.678245 4.772808 4.967122 4.919567 4.755413 33 H 4.032477 5.125719 6.056069 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254651 8.451322 9.125497 8.748514 7.655327 38 H 8.976615 10.080025 10.554140 10.035329 8.985720 39 H 11.031966 12.028155 12.332333 11.727538 10.763997 40 H 9.855015 10.564324 10.383413 9.518039 8.774142 41 H 7.452865 8.249881 8.165898 7.306607 6.442626 42 H 4.060842 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746656 7.322655 8.772073 34 H 3.866932 4.577222 6.213442 6.550991 7.915308 35 H 5.999171 7.045126 9.116271 8.855910 9.879649 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110161 5.919052 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500734 33 H 9.647430 10.996083 11.533888 10.819143 9.446566 34 H 8.922513 10.197889 10.571138 9.742743 8.401240 35 H 11.125427 12.142471 12.048383 10.912620 9.775028 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306959 9.453788 9.565325 8.549955 7.267195 43 H 7.827264 9.079461 9.443458 8.635704 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955296 4.960931 3.559166 0.000000 35 H 13.250274 5.575902 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505786 5.822958 37 H 6.583059 10.696674 7.377576 6.956354 10.033138 38 H 4.568980 12.464733 9.390118 8.838459 11.407119 39 H 2.663520 14.570514 11.726226 11.011564 13.108708 40 H 2.667009 13.134231 11.431808 10.255660 11.027637 41 H 4.587230 10.723886 8.990721 7.845970 8.912986 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210443 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083295 8.472482 10.382581 8.888073 43 H 3.386477 6.145434 7.774613 9.896396 9.167200 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430509766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5078016755 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2587 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2458 1712. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000053 -0.000000154 2 9 -0.000000930 0.000001075 0.000000339 3 9 0.000000463 -0.000000139 0.000000002 4 8 -0.000000800 -0.000000038 -0.000000190 5 1 -0.000000851 0.000000226 -0.000000073 6 7 -0.000001297 -0.000000499 -0.000000506 7 7 -0.000000427 -0.000000581 -0.000000340 8 7 -0.000000640 -0.000000559 -0.000000393 9 7 0.000000356 -0.000000061 0.000000113 10 7 0.000001889 0.000000176 0.000000459 11 6 -0.000000841 -0.000000534 -0.000000449 12 6 -0.000001067 -0.000000543 -0.000000492 13 6 -0.000000321 -0.000000598 -0.000000383 14 6 -0.000000402 -0.000000238 -0.000000101 15 6 -0.000000322 0.000000282 -0.000000018 16 6 -0.000000632 0.000000482 0.000000145 17 6 -0.000000542 0.000000800 0.000000289 18 6 -0.000000153 0.000000763 0.000000330 19 6 0.000000247 0.000000542 0.000000301 20 6 0.000000157 0.000000137 0.000000153 21 6 0.000000002 -0.000000116 0.000000026 22 6 -0.000000069 -0.000000093 -0.000000135 23 6 -0.000000286 -0.000000042 -0.000000018 24 6 0.000000157 0.000000019 -0.000000044 25 6 0.000000560 0.000000017 0.000000126 26 6 0.000000439 0.000000024 0.000000130 27 6 0.000000798 0.000000062 0.000000178 28 6 0.000001236 0.000000118 0.000000308 29 6 0.000001346 0.000000080 0.000000322 30 6 0.000001010 0.000000085 0.000000245 31 6 0.000001618 0.000000128 0.000000354 32 1 -0.000000820 -0.000000476 -0.000000392 33 1 -0.000001328 -0.000000552 -0.000000547 34 1 -0.000000978 0.000000521 0.000000029 35 1 -0.000000056 0.000001074 0.000000497 36 1 0.000000385 -0.000000171 -0.000000005 37 1 -0.000000457 -0.000000001 -0.000000093 38 1 0.000000103 -0.000000013 0.000000008 39 1 0.000000708 0.000000060 0.000000160 40 1 0.000001716 0.000000133 0.000000406 41 1 0.000001094 0.000000061 0.000000252 42 1 -0.000000004 -0.000000731 -0.000000337 43 1 -0.000000476 -0.000000826 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000021 Search for a local minimum. Step number 178 out of a maximum of 236 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 178 DE= -2.41D-11 DEPred=-3.80D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.28569536D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.229184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355370 1.467772 3 9 0 3.056424 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092504 5 1 0 1.848809 5.714515 5.058412 6 7 0 4.823079 6.250504 1.485235 7 7 0 4.793588 8.246661 2.542667 8 7 0 4.713247 7.233139 3.432940 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168757 9.200843 15.905143 11 6 0 4.861751 7.604474 1.395132 12 6 0 4.718892 6.055209 2.782123 13 6 0 4.478857 7.502937 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170713 16 6 0 1.292216 7.347461 3.270810 17 6 0 0.558523 8.047963 2.330411 18 6 0 0.530570 9.442689 2.312196 19 6 0 1.358806 10.109772 3.179681 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642663 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071192 6.442376 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718225 9.178823 12.516154 30 6 0 1.087099 8.688143 11.278262 31 6 0 0.141121 8.796493 14.864435 32 1 0 4.948571 8.130788 0.459509 33 1 0 4.647505 5.110850 3.293012 34 1 0 1.282533 6.268995 3.235240 35 1 0 -0.184752 9.941795 1.667763 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213243 5.378388 12.028470 39 1 0 0.553335 6.244532 14.222632 40 1 0 0.579275 10.239668 12.664844 41 1 0 1.240750 9.359624 10.446701 42 1 0 4.764464 8.531449 5.012101 43 1 0 5.076206 6.831554 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506840 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614724 4.747002 4.191295 4.212067 10 N 9.328705 14.554881 11.565239 11.689669 11.570506 11 C 7.256604 5.070594 4.619104 4.568128 5.105819 12 C 5.615692 5.256907 4.833484 3.010187 3.678986 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947242 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071004 4.887392 4.827541 25 C 3.984971 9.724764 7.069510 6.342644 6.259060 26 C 4.674701 10.800076 8.419960 7.289486 7.174672 27 C 6.049220 11.969824 9.430323 8.624889 8.502014 28 C 6.750805 12.172618 9.283895 9.111701 9.004501 29 C 6.299867 11.235609 8.081772 8.380195 8.300455 30 C 4.993849 9.984202 6.884045 6.999970 6.936079 31 C 8.173381 13.478327 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577371 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836987 8.801004 7.132856 7.007042 39 H 6.735512 12.825414 10.453320 9.408152 9.270496 40 H 7.131293 11.588973 8.213122 9.008437 8.941282 41 H 4.941494 9.312374 5.944391 6.565593 6.533774 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852853 17 C 4.704426 4.245033 4.375070 6.593154 13.642998 18 C 5.412906 4.433612 4.861375 6.833117 13.613073 19 C 5.455849 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283760 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483644 3.708945 4.818798 27 C 12.621116 11.673870 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569097 5.754418 13.085427 35 H 6.223931 5.331304 5.868821 7.741073 14.256656 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178163 10.536903 9.464316 4.064020 5.616910 39 H 13.433988 12.586097 11.606019 5.807212 3.477360 40 H 12.605830 11.144099 10.552582 4.838316 3.483999 41 H 10.139407 8.736995 8.110056 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573288 1.390435 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063790 8.150900 7.278056 8.207490 27 C 12.719244 11.381330 9.383337 8.532275 9.396852 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971822 10.977871 8.723329 7.906395 8.531138 30 C 10.634783 9.607634 7.385550 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460146 9.911740 8.189025 7.324066 8.347392 39 H 13.599877 12.176738 10.261512 9.419153 10.328399 40 H 12.340594 11.502795 9.173391 8.396887 8.898933 41 H 9.905710 9.042255 6.747596 5.921360 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600302 7.965222 7.351658 6.274729 25 C 7.810265 8.809570 9.052884 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698631 8.690244 27 C 10.150830 11.123115 11.367453 10.721517 9.768430 28 C 10.383600 11.254676 11.328239 10.592520 9.718877 29 C 9.442443 10.249571 10.209094 9.404612 8.571377 30 C 8.121502 8.986281 9.014955 8.226899 7.325932 31 C 11.740394 12.563291 12.574894 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852873 3.892035 2.678722 37 H 7.254654 8.451325 9.125500 8.748516 7.655328 38 H 8.976642 10.080061 10.554174 10.035350 8.985729 39 H 11.031990 12.028188 12.332365 11.727558 10.764006 40 H 9.854999 10.564303 10.383394 9.518027 8.774138 41 H 7.452842 8.249851 8.165870 7.306588 6.442618 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577224 6.213446 6.550995 7.915313 35 H 5.999174 7.045129 9.116276 8.855917 9.879658 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820175 11.500741 33 H 9.647420 10.996075 11.533886 10.819150 9.446573 34 H 8.922532 10.197906 10.571143 9.742736 8.401230 35 H 11.125455 12.142499 12.048393 10.912611 9.775016 36 H 6.239735 7.306050 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863442 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453772 9.565324 8.549969 7.267211 43 H 7.827241 9.079441 9.443455 8.635718 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955302 4.960926 3.559168 0.000000 35 H 13.250285 5.575897 7.023544 4.254336 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956358 10.033142 38 H 4.568981 12.464720 9.390099 8.838488 11.407161 39 H 2.663520 14.570505 11.726212 11.011589 13.108747 40 H 2.667009 13.134242 11.431820 10.255644 11.027613 41 H 4.587230 10.723897 8.990736 7.845948 8.912953 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818442 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288180 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472450 10.382557 8.888099 43 H 3.386475 6.145434 7.774572 9.896366 9.167226 41 42 43 41 H 0.000000 42 H 6.529725 0.000000 43 H 6.794875 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429047430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076554431 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000047 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3427 1152. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.95D-09 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000096 -0.000000131 2 9 -0.000000895 0.000001086 0.000000344 3 9 0.000000465 -0.000000181 0.000000020 4 8 -0.000000820 -0.000000162 -0.000000216 5 1 -0.000000890 0.000000213 -0.000000061 6 7 -0.000001205 -0.000000511 -0.000000481 7 7 -0.000000508 -0.000000542 -0.000000388 8 7 -0.000000653 -0.000000635 -0.000000436 9 7 0.000000300 -0.000000059 -0.000000020 10 7 0.000001895 0.000000172 0.000000452 11 6 -0.000000839 -0.000000462 -0.000000387 12 6 -0.000001176 -0.000000544 -0.000000476 13 6 -0.000000357 -0.000000616 -0.000000331 14 6 -0.000000330 -0.000000041 -0.000000184 15 6 -0.000000223 0.000000104 0.000000101 16 6 -0.000000635 0.000000528 0.000000082 17 6 -0.000000577 0.000000762 0.000000271 18 6 -0.000000111 0.000000807 0.000000379 19 6 0.000000229 0.000000509 0.000000287 20 6 0.000000167 0.000000224 0.000000110 21 6 0.000000000 -0.000000147 -0.000000113 22 6 -0.000000031 -0.000000033 0.000000031 23 6 -0.000000279 -0.000000001 -0.000000137 24 6 0.000000227 -0.000000025 0.000000111 25 6 0.000000551 0.000000032 0.000000105 26 6 0.000000456 0.000000015 0.000000052 27 6 0.000000779 0.000000044 0.000000189 28 6 0.000001267 0.000000076 0.000000260 29 6 0.000001376 0.000000140 0.000000303 30 6 0.000001022 0.000000038 0.000000221 31 6 0.000001572 0.000000171 0.000000454 32 1 -0.000000817 -0.000000479 -0.000000399 33 1 -0.000001349 -0.000000563 -0.000000521 34 1 -0.000000987 0.000000493 0.000000076 35 1 -0.000000080 0.000001069 0.000000506 36 1 0.000000350 -0.000000119 0.000000008 37 1 -0.000000468 -0.000000017 -0.000000101 38 1 0.000000077 -0.000000022 0.000000012 39 1 0.000000694 0.000000045 0.000000171 40 1 0.000001719 0.000000150 0.000000412 41 1 0.000001104 0.000000077 0.000000256 42 1 0.000000012 -0.000000674 -0.000000343 43 1 -0.000000455 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 179 out of a maximum of 236 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 179 DE= 1.91D-11 DEPred=-6.23D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.14305694D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00003 -0.00003 -3.05949 D80 0.08190 -0.00000 0.00000 -0.00003 -0.00003 0.08187 D81 0.09466 -0.00000 0.00000 -0.00003 -0.00003 0.09463 D82 -3.04716 -0.00000 0.00000 -0.00003 -0.00003 -3.04719 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.182907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230134 5.329646 7.763649 2 9 0 -0.202202 7.355357 1.467775 3 9 0 3.056416 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823083 6.250509 1.485234 7 7 0 4.793584 8.246667 2.542666 8 7 0 4.713247 7.233145 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604480 1.395131 12 6 0 4.718895 6.055215 2.782123 13 6 0 4.478857 7.502943 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170714 16 6 0 1.292215 7.347454 3.270812 17 6 0 0.558519 8.047953 2.330413 18 6 0 0.530561 9.442680 2.312197 19 6 0 1.358796 10.109765 3.179680 20 6 0 2.142547 9.441788 4.068038 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764500 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071162 6.442373 12.153576 27 6 0 0.701874 6.923080 13.395563 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718254 9.178826 12.516160 30 6 0 1.087129 8.688146 11.278269 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948569 8.130793 0.459507 33 1 0 4.647510 5.110856 3.293012 34 1 0 1.282536 6.268988 3.235243 35 1 0 -0.184764 9.941782 1.667765 36 1 0 2.662071 8.883323 6.635869 37 1 0 1.583612 4.618166 9.986172 38 1 0 1.213187 5.378382 12.028457 39 1 0 0.553279 6.244527 14.222617 40 1 0 0.579328 10.239673 12.664856 41 1 0 1.240804 9.359628 10.446714 42 1 0 4.764461 8.531456 5.012098 43 1 0 5.076209 6.831563 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565239 11.689669 11.570504 11 C 7.256603 5.070597 4.619103 4.568129 5.105821 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505833 6.071005 4.887391 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259058 26 C 4.674702 10.800062 8.419962 7.289485 7.174665 27 C 6.049220 11.969810 9.430325 8.624889 8.502008 28 C 6.750805 12.172615 9.283895 9.111701 9.004499 29 C 6.299868 11.235617 8.081770 8.380195 8.300457 30 C 4.993849 9.984212 6.884042 6.999969 6.936082 31 C 8.173381 13.478324 10.525548 10.534347 10.419828 32 H 8.281715 5.305501 5.159196 5.577372 6.049533 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384648 10.836962 8.801008 7.132856 7.007030 39 H 6.735512 12.825393 10.453323 9.408152 9.270486 40 H 7.131294 11.588990 8.213118 9.008437 8.941287 41 H 4.941494 9.312395 5.944386 6.565593 6.533782 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852851 17 C 4.704427 4.245035 4.375070 6.593152 13.642995 18 C 5.412907 4.433613 4.861374 6.833116 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849004 20 C 4.903102 3.283759 3.448181 5.019283 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501371 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310492 10.463340 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088807 3.569098 5.754416 13.085425 35 H 6.223933 5.331305 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688039 38 H 11.178170 10.536913 9.464327 4.064022 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477360 40 H 12.605825 11.144090 10.552572 4.838314 3.483999 41 H 10.139401 8.736984 8.110045 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465740 10.063795 8.150908 7.278057 8.207485 27 C 12.719247 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977867 8.723323 7.906393 8.531140 30 C 10.634779 9.607630 7.385542 6.537021 7.205313 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460155 9.911749 8.189040 7.324069 8.347386 39 H 13.599883 12.176744 10.261522 9.419155 10.328393 40 H 12.340587 11.502787 9.173379 8.396885 8.898937 41 H 9.905703 9.042246 6.747582 5.921357 6.465535 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600300 7.965220 7.351658 6.274729 25 C 7.810263 8.809568 9.052882 8.381134 7.380230 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721510 9.768426 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442448 10.249577 10.209100 9.404616 8.571379 30 C 8.121508 8.986289 9.014962 8.226903 7.325934 31 C 11.740392 12.563288 12.574891 11.821205 10.999286 32 H 4.678245 4.772807 4.967121 4.919567 4.755414 33 H 4.032477 5.125718 6.056069 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976627 10.080042 10.554156 10.035339 8.985724 39 H 11.031977 12.028171 12.332348 11.727548 10.764002 40 H 9.855009 10.564316 10.383406 9.518035 8.774141 41 H 7.452856 8.249869 8.165887 7.306600 6.442623 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045128 9.116275 8.855915 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647424 10.996079 11.533886 10.819145 9.446568 34 H 8.922522 10.197897 10.571141 9.742740 8.401236 35 H 11.125441 12.142485 12.048389 10.912618 9.775024 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565325 8.549961 7.267201 43 H 7.827252 9.079451 9.443456 8.635709 7.310725 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955299 4.960930 3.559166 0.000000 35 H 13.250281 5.575901 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822959 37 H 6.583058 10.696674 7.377575 6.956356 10.033142 38 H 4.568981 12.464728 9.390109 8.838472 11.407139 39 H 2.663520 14.570510 11.726219 11.011576 13.108727 40 H 2.667009 13.134237 11.431812 10.255653 11.027628 41 H 4.587230 10.723891 8.990727 7.845961 8.912973 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210446 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472468 10.382570 8.888084 43 H 3.386477 6.145432 7.774594 9.896382 9.167211 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794855 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429863068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077370059 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2587 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2875 2688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000000065 -0.000000158 2 9 -0.000000917 0.000001084 0.000000351 3 9 0.000000479 -0.000000134 0.000000016 4 8 -0.000000802 -0.000000040 -0.000000196 5 1 -0.000000870 0.000000214 -0.000000072 6 7 -0.000001287 -0.000000493 -0.000000503 7 7 -0.000000437 -0.000000574 -0.000000352 8 7 -0.000000642 -0.000000561 -0.000000399 9 7 0.000000344 -0.000000032 0.000000074 10 7 0.000001889 0.000000174 0.000000452 11 6 -0.000000841 -0.000000526 -0.000000432 12 6 -0.000001079 -0.000000550 -0.000000488 13 6 -0.000000346 -0.000000598 -0.000000376 14 6 -0.000000377 -0.000000202 -0.000000130 15 6 -0.000000307 0.000000230 0.000000007 16 6 -0.000000629 0.000000492 0.000000145 17 6 -0.000000546 0.000000827 0.000000278 18 6 -0.000000121 0.000000797 0.000000367 19 6 0.000000203 0.000000464 0.000000257 20 6 0.000000134 0.000000162 0.000000131 21 6 0.000000013 -0.000000115 -0.000000038 22 6 -0.000000059 -0.000000093 -0.000000087 23 6 -0.000000282 -0.000000049 -0.000000027 24 6 0.000000170 -0.000000010 -0.000000011 25 6 0.000000556 0.000000018 0.000000134 26 6 0.000000440 0.000000023 0.000000112 27 6 0.000000796 0.000000038 0.000000176 28 6 0.000001242 0.000000110 0.000000299 29 6 0.000001356 0.000000105 0.000000312 30 6 0.000001018 0.000000074 0.000000233 31 6 0.000001604 0.000000146 0.000000399 32 1 -0.000000821 -0.000000477 -0.000000391 33 1 -0.000001330 -0.000000557 -0.000000543 34 1 -0.000000978 0.000000515 0.000000039 35 1 -0.000000048 0.000001062 0.000000512 36 1 0.000000376 -0.000000154 0.000000002 37 1 -0.000000462 -0.000000007 -0.000000092 38 1 0.000000095 -0.000000017 0.000000009 39 1 0.000000701 0.000000056 0.000000167 40 1 0.000001716 0.000000142 0.000000411 41 1 0.000001098 0.000000069 0.000000250 42 1 0.000000004 -0.000000721 -0.000000339 43 1 -0.000000469 -0.000000829 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000013 Search for a local minimum. Step number 180 out of a maximum of 236 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 180 DE= 1.96D-11 DEPred=-2.18D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.05353144D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00002 0.00002 -3.05947 D80 0.08187 0.00000 0.00000 0.00002 0.00002 0.08190 D81 0.09463 0.00000 0.00000 0.00002 0.00002 0.09465 D82 -3.04719 0.00000 0.00000 0.00002 0.00002 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.343476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329646 7.763647 2 9 0 -0.202200 7.355368 1.467773 3 9 0 3.056423 10.102784 4.835388 4 8 0 2.796154 5.892593 5.092504 5 1 0 1.848810 5.714515 5.058413 6 7 0 4.823080 6.250505 1.485234 7 7 0 4.793587 8.246662 2.542667 8 7 0 4.713247 7.233140 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168758 9.200843 15.905142 11 6 0 4.861751 7.604475 1.395132 12 6 0 4.718892 6.055210 2.782123 13 6 0 4.478857 7.502938 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170713 16 6 0 1.292216 7.347460 3.270810 17 6 0 0.558522 8.047961 2.330412 18 6 0 0.530568 9.442688 2.312196 19 6 0 1.358805 10.109771 3.179681 20 6 0 2.142552 9.441791 4.068039 21 6 0 2.642663 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071186 6.442375 12.153582 27 6 0 0.701899 6.923082 13.395570 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718230 9.178824 12.516155 30 6 0 1.087104 8.688144 11.278263 31 6 0 0.141120 8.796493 14.864435 32 1 0 4.948571 8.130789 0.459508 33 1 0 4.647505 5.110851 3.293012 34 1 0 1.282533 6.268994 3.235241 35 1 0 -0.184754 9.941793 1.667764 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583599 4.618167 9.986170 38 1 0 1.213232 5.378387 12.028468 39 1 0 0.553324 6.244531 14.222629 40 1 0 0.579285 10.239669 12.664846 41 1 0 1.240761 9.359625 10.446703 42 1 0 4.764464 8.531450 5.012100 43 1 0 5.076207 6.831555 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554880 11.565239 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157134 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724764 7.069510 6.342644 6.259059 26 C 4.674701 10.800074 8.419960 7.289485 7.174671 27 C 6.049220 11.969821 9.430324 8.624889 8.502013 28 C 6.750805 12.172617 9.283895 9.111701 9.004501 29 C 6.299867 11.235610 8.081772 8.380195 8.300455 30 C 4.993849 9.984204 6.884044 6.999969 6.936079 31 C 8.173381 13.478326 10.525549 10.534347 10.419830 32 H 8.281715 5.305498 5.159197 5.577371 6.049531 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836982 8.801005 7.132857 7.007039 39 H 6.735512 12.825410 10.453321 9.408152 9.270494 40 H 7.131293 11.588976 8.213121 9.008437 8.941282 41 H 4.941494 9.312378 5.944390 6.565593 6.533775 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105922 3.687595 3.426778 5.547984 12.852853 17 C 4.704427 4.245034 4.375070 6.593153 13.642997 18 C 5.412906 4.433613 4.861375 6.833117 13.613072 19 C 5.455849 3.959128 4.426220 6.114044 12.849006 20 C 4.903102 3.283760 3.448182 5.019283 12.063052 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310489 10.463336 9.483645 3.708945 4.818798 27 C 12.621116 11.673871 10.744350 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128728 10.814246 10.111906 4.202459 3.503208 30 C 10.761181 9.499661 8.764419 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754418 13.085427 35 H 6.223932 5.331305 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178164 10.536905 9.464318 4.064021 5.616910 39 H 13.433989 12.586098 11.606020 5.807213 3.477361 40 H 12.605829 11.144098 10.552580 4.838316 3.483999 41 H 10.139406 8.736993 8.110054 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465737 10.063791 8.150902 7.278056 8.207489 27 C 12.719245 11.381330 9.383339 8.532275 9.396851 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971821 10.977870 8.723328 7.906395 8.531138 30 C 10.634782 9.607633 7.385548 6.537023 7.205311 31 C 14.322269 13.208061 11.012204 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460148 9.911742 8.189028 7.324067 8.347391 39 H 13.599878 12.176739 10.261514 9.419154 10.328398 40 H 12.340592 11.502793 9.173389 8.396887 8.898934 41 H 9.905709 9.042253 6.747594 5.921359 6.465530 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931498 9.966715 10.302768 9.698629 8.690243 27 C 10.150829 11.123112 11.367451 10.721515 9.768429 28 C 10.383600 11.254675 11.328238 10.592520 9.718877 29 C 9.442444 10.249572 10.209095 9.404613 8.571377 30 C 8.121503 8.986283 9.014956 8.226899 7.325933 31 C 11.740394 12.563290 12.574893 11.821206 10.999286 32 H 4.678243 4.772805 4.967120 4.919566 4.755414 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976639 10.080057 10.554170 10.035348 8.985728 39 H 11.031987 12.028184 12.332361 11.727556 10.764006 40 H 9.855001 10.564305 10.383396 9.518029 8.774138 41 H 7.452845 8.249854 8.165873 7.306590 6.442619 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150267 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915313 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668740 13.850003 12.820175 11.500740 33 H 9.647421 10.996075 11.533886 10.819149 9.446572 34 H 8.922530 10.197904 10.571143 9.742737 8.401231 35 H 11.125452 12.142496 12.048392 10.912612 9.775017 36 H 6.239735 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306943 9.453774 9.565325 8.549967 7.267209 43 H 7.827243 9.079443 9.443455 8.635717 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960928 3.559167 0.000000 35 H 13.250284 5.575899 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822961 37 H 6.583056 10.696674 7.377576 6.956358 10.033142 38 H 4.568981 12.464722 9.390101 8.838485 11.407157 39 H 2.663520 14.570506 11.726214 11.011587 13.108743 40 H 2.667009 13.134241 11.431818 10.255646 11.027615 41 H 4.587230 10.723896 8.990734 7.845950 8.912956 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592710 2.210449 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095052 4.776092 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472454 10.382560 8.888096 43 H 3.386476 6.145433 7.774577 9.896369 9.167223 41 42 43 41 H 0.000000 42 H 6.529722 0.000000 43 H 6.794871 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429085860 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076592862 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000021 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1674 172. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3304 2643. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000084 -0.000000140 2 9 -0.000000899 0.000001086 0.000000350 3 9 0.000000490 -0.000000153 0.000000040 4 8 -0.000000821 -0.000000116 -0.000000207 5 1 -0.000000883 0.000000210 -0.000000065 6 7 -0.000001229 -0.000000506 -0.000000487 7 7 -0.000000486 -0.000000549 -0.000000374 8 7 -0.000000645 -0.000000599 -0.000000427 9 7 0.000000308 -0.000000039 0.000000009 10 7 0.000001891 0.000000175 0.000000459 11 6 -0.000000842 -0.000000492 -0.000000394 12 6 -0.000001147 -0.000000550 -0.000000488 13 6 -0.000000361 -0.000000605 -0.000000346 14 6 -0.000000345 -0.000000095 -0.000000173 15 6 -0.000000242 0.000000130 0.000000078 16 6 -0.000000635 0.000000515 0.000000103 17 6 -0.000000567 0.000000785 0.000000272 18 6 -0.000000119 0.000000803 0.000000373 19 6 0.000000214 0.000000498 0.000000272 20 6 0.000000144 0.000000189 0.000000099 21 6 0.000000006 -0.000000137 -0.000000088 22 6 -0.000000041 -0.000000060 -0.000000002 23 6 -0.000000281 -0.000000021 -0.000000103 24 6 0.000000218 -0.000000026 0.000000058 25 6 0.000000551 0.000000025 0.000000120 26 6 0.000000445 0.000000015 0.000000080 27 6 0.000000775 0.000000068 0.000000189 28 6 0.000001253 0.000000094 0.000000292 29 6 0.000001369 0.000000114 0.000000332 30 6 0.000001022 0.000000060 0.000000229 31 6 0.000001598 0.000000143 0.000000383 32 1 -0.000000818 -0.000000477 -0.000000395 33 1 -0.000001341 -0.000000561 -0.000000529 34 1 -0.000000983 0.000000502 0.000000065 35 1 -0.000000068 0.000001065 0.000000509 36 1 0.000000358 -0.000000128 0.000000008 37 1 -0.000000465 -0.000000009 -0.000000100 38 1 0.000000081 -0.000000021 0.000000008 39 1 0.000000695 0.000000051 0.000000162 40 1 0.000001723 0.000000142 0.000000408 41 1 0.000001107 0.000000075 0.000000252 42 1 0.000000009 -0.000000689 -0.000000342 43 1 -0.000000459 -0.000000827 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000011 Search for a local minimum. Step number 181 out of a maximum of 236 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 181 DE= -5.46D-12 DEPred=-1.34D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.43978052D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00003 -0.00003 -3.05950 D80 0.08190 -0.00000 0.00000 -0.00003 -0.00003 0.08186 D81 0.09465 -0.00000 0.00000 -0.00003 -0.00003 0.09462 D82 -3.04717 -0.00000 0.00000 -0.00003 -0.00003 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.486525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329646 7.763649 2 9 0 -0.202202 7.355352 1.467775 3 9 0 3.056413 10.102785 4.835385 4 8 0 2.796161 5.892593 5.092505 5 1 0 1.848818 5.714511 5.058416 6 7 0 4.823084 6.250511 1.485234 7 7 0 4.793583 8.246670 2.542666 8 7 0 4.713247 7.233148 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861750 7.604482 1.395131 12 6 0 4.718897 6.055217 2.782123 13 6 0 4.478857 7.502946 4.825540 14 6 0 2.993712 7.285385 5.184842 15 6 0 2.087085 8.056257 4.170714 16 6 0 1.292215 7.347452 3.270812 17 6 0 0.558518 8.047950 2.330413 18 6 0 0.530558 9.442676 2.312197 19 6 0 1.358792 10.109763 3.179680 20 6 0 2.142544 9.441787 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764503 5.490336 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071152 6.442372 12.153573 27 6 0 0.701864 6.923079 13.395561 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718264 9.178827 12.516163 30 6 0 1.087139 8.688147 11.278271 31 6 0 0.141118 8.796494 14.864433 32 1 0 4.948568 8.130795 0.459507 33 1 0 4.647514 5.110858 3.293012 34 1 0 1.282537 6.268986 3.235244 35 1 0 -0.184768 9.941777 1.667765 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583616 4.618166 9.986173 38 1 0 1.213169 5.378380 12.028452 39 1 0 0.553261 6.244526 14.222613 40 1 0 0.579346 10.239675 12.664860 41 1 0 1.240822 9.359630 10.446718 42 1 0 4.764460 8.531459 5.012098 43 1 0 5.076210 6.831566 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679870 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105821 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800057 8.419962 7.289485 7.174664 27 C 6.049220 11.969806 9.430325 8.624889 8.502006 28 C 6.750805 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235621 8.081768 8.380195 8.300459 30 C 4.993850 9.984216 6.884041 6.999970 6.936084 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305501 5.159196 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836955 8.801009 7.132856 7.007028 39 H 6.735512 12.825386 10.453324 9.408152 9.270484 40 H 7.131294 11.588996 8.213116 9.008437 8.941289 41 H 4.941494 9.312403 5.944384 6.565593 6.533785 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412907 4.433614 4.861375 6.833115 13.613069 19 C 5.455849 3.959128 4.426220 6.114043 12.849003 20 C 4.903102 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871696 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310494 10.463342 9.483652 3.708946 4.818798 27 C 12.621120 11.673876 10.744355 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128725 10.814240 10.111900 4.202458 3.503208 30 C 10.761177 9.499655 8.764412 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178173 10.536916 9.464331 4.064023 5.616910 39 H 13.433996 12.586107 11.606030 5.807214 3.477360 40 H 12.605823 11.144087 10.552569 4.838314 3.483999 41 H 10.139399 8.736981 8.110041 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465741 10.063797 8.150911 7.278058 8.207484 27 C 12.719249 11.381335 9.383346 8.532276 9.396847 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971817 10.977865 8.723320 7.906393 8.531140 30 C 10.634777 9.607628 7.385540 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460157 9.911753 8.189044 7.324070 8.347384 39 H 13.599885 12.176747 10.261526 9.419156 10.328391 40 H 12.340585 11.502785 9.173375 8.396884 8.898939 41 H 9.905700 9.042243 6.747577 5.921356 6.465537 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931489 9.966702 10.302755 9.698621 8.690239 27 C 10.150820 11.123100 11.367439 10.721507 9.768425 28 C 10.383598 11.254673 11.328236 10.592518 9.718875 29 C 9.442450 10.249580 10.209102 9.404617 8.571379 30 C 8.121510 8.986292 9.014965 8.226905 7.325935 31 C 11.740392 12.563288 12.574890 11.821204 10.999285 32 H 4.678245 4.772808 4.967122 4.919568 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976623 10.080036 10.554150 10.035335 8.985723 39 H 11.031974 12.028166 12.332343 11.727544 10.764000 40 H 9.855013 10.564321 10.383411 9.518038 8.774142 41 H 7.452860 8.249875 8.165893 7.306603 6.442625 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735118 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894543 4.613053 3.395227 41 H 4.456350 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820171 11.500736 33 H 9.647426 10.996080 11.533886 10.819144 9.446567 34 H 8.922519 10.197895 10.571141 9.742743 8.401239 35 H 11.125437 12.142481 12.048388 10.912621 9.775028 36 H 6.239738 7.306052 7.292040 6.200287 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306954 9.453783 9.565324 8.549957 7.267198 43 H 7.827256 9.079454 9.443456 8.635706 7.310722 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559166 0.000000 35 H 13.250280 5.575902 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583058 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464730 9.390112 8.838468 11.407132 39 H 2.663520 14.570512 11.726222 11.011572 13.108721 40 H 2.667009 13.134234 11.431810 10.255657 11.027633 41 H 4.587230 10.723889 8.990724 7.845966 8.912980 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210444 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521209 6.307558 4.943575 4.288181 0.000000 41 H 4.095044 4.776096 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472473 10.382574 8.888079 43 H 3.386477 6.145432 7.774601 9.896387 9.167205 41 42 43 41 H 0.000000 42 H 6.529700 0.000000 43 H 6.794848 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429624842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077131842 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000030 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3131 506. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000062 -0.000000178 2 9 -0.000000921 0.000001083 0.000000349 3 9 0.000000456 -0.000000153 -0.000000001 4 8 -0.000000814 -0.000000050 -0.000000200 5 1 -0.000000867 0.000000218 -0.000000073 6 7 -0.000001287 -0.000000498 -0.000000493 7 7 -0.000000433 -0.000000563 -0.000000345 8 7 -0.000000650 -0.000000564 -0.000000402 9 7 0.000000324 -0.000000040 0.000000091 10 7 0.000001886 0.000000176 0.000000457 11 6 -0.000000844 -0.000000532 -0.000000429 12 6 -0.000001079 -0.000000551 -0.000000492 13 6 -0.000000329 -0.000000586 -0.000000382 14 6 -0.000000380 -0.000000238 -0.000000110 15 6 -0.000000309 0.000000284 -0.000000007 16 6 -0.000000640 0.000000479 0.000000137 17 6 -0.000000545 0.000000794 0.000000279 18 6 -0.000000125 0.000000804 0.000000356 19 6 0.000000238 0.000000457 0.000000302 20 6 0.000000153 0.000000183 0.000000133 21 6 0.000000015 -0.000000111 -0.000000024 22 6 -0.000000042 -0.000000099 -0.000000096 23 6 -0.000000288 -0.000000036 -0.000000022 24 6 0.000000183 0.000000002 -0.000000010 25 6 0.000000558 0.000000021 0.000000123 26 6 0.000000441 0.000000024 0.000000117 27 6 0.000000800 0.000000035 0.000000173 28 6 0.000001243 0.000000112 0.000000295 29 6 0.000001357 0.000000100 0.000000300 30 6 0.000001012 0.000000077 0.000000239 31 6 0.000001605 0.000000146 0.000000401 32 1 -0.000000822 -0.000000475 -0.000000392 33 1 -0.000001331 -0.000000555 -0.000000545 34 1 -0.000000976 0.000000512 0.000000040 35 1 -0.000000058 0.000001070 0.000000503 36 1 0.000000376 -0.000000152 -0.000000001 37 1 -0.000000466 -0.000000010 -0.000000090 38 1 0.000000098 -0.000000018 0.000000008 39 1 0.000000702 0.000000055 0.000000167 40 1 0.000001715 0.000000141 0.000000410 41 1 0.000001096 0.000000065 0.000000252 42 1 0.000000003 -0.000000717 -0.000000339 43 1 -0.000000473 -0.000000828 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000013 Search for a local minimum. Step number 182 out of a maximum of 236 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 182 DE= -1.86D-11 DEPred=-2.49D-12 R= 7.50D+00 Trust test= 7.50D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.87626943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08186 0.00000 0.00000 0.00004 0.00004 0.08190 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04717 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.869277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202200 7.355369 1.467773 3 9 0 3.056424 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848810 5.714515 5.058413 6 7 0 4.823079 6.250504 1.485234 7 7 0 4.793587 8.246662 2.542667 8 7 0 4.713247 7.233140 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395131 12 6 0 4.718892 6.055209 2.782123 13 6 0 4.478857 7.502938 4.825540 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087088 8.056261 4.170714 16 6 0 1.292216 7.347460 3.270811 17 6 0 0.558522 8.047962 2.330412 18 6 0 0.530569 9.442689 2.312196 19 6 0 1.358806 10.109771 3.179681 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071188 6.442375 12.153582 27 6 0 0.701901 6.923082 13.395570 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718228 9.178824 12.516154 30 6 0 1.087102 8.688144 11.278262 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647505 5.110850 3.293011 34 1 0 1.282533 6.268994 3.235241 35 1 0 -0.184754 9.941794 1.667764 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583597 4.618167 9.986170 38 1 0 1.213237 5.378387 12.028469 39 1 0 0.553328 6.244531 14.222630 40 1 0 0.579281 10.239669 12.664845 41 1 0 1.240757 9.359624 10.446702 42 1 0 4.764464 8.531449 5.012100 43 1 0 5.076207 6.831554 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554880 11.565239 11.689669 11.570505 11 C 7.256604 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069510 6.342644 6.259059 26 C 4.674701 10.800074 8.419960 7.289485 7.174671 27 C 6.049220 11.969821 9.430324 8.624889 8.502013 28 C 6.750805 12.172616 9.283895 9.111701 9.004500 29 C 6.299867 11.235609 8.081772 8.380195 8.300455 30 C 4.993849 9.984202 6.884045 6.999969 6.936079 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577371 6.049530 33 H 5.087061 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055205 38 H 4.384648 10.836983 8.801004 7.132856 7.007040 39 H 6.735512 12.825410 10.453321 9.408152 9.270494 40 H 7.131293 11.588973 8.213122 9.008437 8.941282 41 H 4.941494 9.312375 5.944391 6.565593 6.533774 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245034 4.375070 6.593153 13.642997 18 C 5.412906 4.433613 4.861375 6.833117 13.613072 19 C 5.455849 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310489 10.463336 9.483645 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499661 8.764420 2.821172 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223932 5.331304 5.868821 7.741073 14.256654 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178164 10.536904 9.464317 4.064020 5.616910 39 H 13.433989 12.586098 11.606020 5.807212 3.477361 40 H 12.605830 11.144099 10.552581 4.838316 3.483999 41 H 10.139407 8.736994 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150902 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396851 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971821 10.977871 8.723329 7.906395 8.531137 30 C 10.634782 9.607634 7.385549 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460147 9.911741 8.189027 7.324067 8.347391 39 H 13.599878 12.176739 10.261513 9.419154 10.328398 40 H 12.340593 11.502794 9.173390 8.396887 8.898933 41 H 9.905709 9.042254 6.747595 5.921359 6.465529 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596332 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931499 9.966715 10.302768 9.698629 8.690243 27 C 10.150829 11.123113 11.367451 10.721515 9.768429 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442443 10.249570 10.209094 9.404612 8.571377 30 C 8.121502 8.986281 9.014955 8.226899 7.325932 31 C 11.740393 12.563289 12.574893 11.821206 10.999286 32 H 4.678242 4.772805 4.967119 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976640 10.080058 10.554171 10.035348 8.985728 39 H 11.031988 12.028185 12.332362 11.727557 10.764006 40 H 9.855000 10.564303 10.383394 9.518028 8.774138 41 H 7.452843 8.249852 8.165871 7.306589 6.442618 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045128 9.116276 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928876 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930716 6.169791 5.894541 4.613053 3.395227 41 H 4.456355 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820175 11.500740 33 H 9.647420 10.996075 11.533886 10.819149 9.446573 34 H 8.922530 10.197904 10.571142 9.742736 8.401230 35 H 11.125453 12.142496 12.048391 10.912610 9.775016 36 H 6.239735 7.306050 7.292041 6.200291 4.906164 37 H 2.878885 4.208804 5.252325 5.286708 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306942 9.453774 9.565325 8.549968 7.267210 43 H 7.827243 9.079443 9.443456 8.635718 7.310735 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250283 5.575898 7.023544 4.254336 0.000000 36 H 8.606511 6.628861 5.417395 4.505787 5.822961 37 H 6.583056 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464721 9.390101 8.838486 11.407158 39 H 2.663520 14.570506 11.726213 11.011587 13.108744 40 H 2.667009 13.134242 11.431819 10.255644 11.027613 41 H 4.587230 10.723897 8.990735 7.845949 8.912954 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210449 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521215 6.307554 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472452 10.382559 8.888097 43 H 3.386476 6.145434 7.774575 9.896368 9.167225 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794873 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429335863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076842859 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2060 303. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2425 2202. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000089 -0.000000119 2 9 -0.000000897 0.000001086 0.000000348 3 9 0.000000504 -0.000000144 0.000000047 4 8 -0.000000809 -0.000000120 -0.000000205 5 1 -0.000000886 0.000000210 -0.000000063 6 7 -0.000001220 -0.000000503 -0.000000492 7 7 -0.000000495 -0.000000557 -0.000000383 8 7 -0.000000640 -0.000000610 -0.000000424 9 7 0.000000323 -0.000000043 -0.000000006 10 7 0.000001894 0.000000174 0.000000457 11 6 -0.000000839 -0.000000481 -0.000000399 12 6 -0.000001157 -0.000000545 -0.000000484 13 6 -0.000000370 -0.000000617 -0.000000337 14 6 -0.000000339 -0.000000059 -0.000000189 15 6 -0.000000236 0.000000092 0.000000093 16 6 -0.000000625 0.000000527 0.000000103 17 6 -0.000000571 0.000000801 0.000000270 18 6 -0.000000117 0.000000799 0.000000380 19 6 0.000000199 0.000000511 0.000000248 20 6 0.000000129 0.000000178 0.000000098 21 6 0.000000001 -0.000000146 -0.000000099 22 6 -0.000000055 -0.000000046 0.000000009 23 6 -0.000000275 -0.000000023 -0.000000117 24 6 0.000000208 -0.000000035 0.000000071 25 6 0.000000549 0.000000024 0.000000122 26 6 0.000000447 0.000000012 0.000000069 27 6 0.000000772 0.000000069 0.000000192 28 6 0.000001254 0.000000089 0.000000292 29 6 0.000001370 0.000000122 0.000000335 30 6 0.000001026 0.000000054 0.000000224 31 6 0.000001593 0.000000147 0.000000390 32 1 -0.000000817 -0.000000479 -0.000000396 33 1 -0.000001343 -0.000000562 -0.000000525 34 1 -0.000000985 0.000000502 0.000000066 35 1 -0.000000065 0.000001061 0.000000514 36 1 0.000000357 -0.000000128 0.000000009 37 1 -0.000000463 -0.000000006 -0.000000102 38 1 0.000000078 -0.000000019 0.000000009 39 1 0.000000693 0.000000049 0.000000163 40 1 0.000001724 0.000000145 0.000000409 41 1 0.000001108 0.000000077 0.000000252 42 1 0.000000009 -0.000000689 -0.000000342 43 1 -0.000000454 -0.000000827 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a local minimum. Step number 183 out of a maximum of 236 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 183 DE= 5.91D-12 DEPred=-2.87D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.98842801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00004 -0.00004 0.08186 D81 0.09466 -0.00000 0.00000 -0.00005 -0.00005 0.09461 D82 -3.04717 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.333095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329647 7.763650 2 9 0 -0.202202 7.355348 1.467776 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848820 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905140 11 6 0 4.861750 7.604483 1.395130 12 6 0 4.718898 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292215 7.347450 3.270812 17 6 0 0.558517 8.047947 2.330414 18 6 0 0.530555 9.442673 2.312197 19 6 0 1.358789 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071144 6.442371 12.153571 27 6 0 0.701856 6.923079 13.395558 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718273 9.178828 12.516165 30 6 0 1.087148 8.688147 11.278273 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130797 0.459507 33 1 0 4.647516 5.110860 3.293012 34 1 0 1.282538 6.268984 3.235244 35 1 0 -0.184772 9.941773 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583620 4.618165 9.986173 38 1 0 1.213152 5.378379 12.028449 39 1 0 0.553245 6.244525 14.222609 40 1 0 0.579361 10.239677 12.664863 41 1 0 1.240837 9.359631 10.446722 42 1 0 4.764459 8.531461 5.012097 43 1 0 5.076211 6.831569 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565237 11.689669 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800054 8.419963 7.289485 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172614 9.283894 9.111701 9.004499 29 C 6.299868 11.235624 8.081767 8.380196 8.300460 30 C 4.993850 9.984220 6.884040 6.999970 6.936085 31 C 8.173382 13.478323 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836948 8.801011 7.132857 7.007025 39 H 6.735512 12.825381 10.453324 9.408152 9.270482 40 H 7.131294 11.589002 8.213114 9.008437 8.941291 41 H 4.941494 9.312410 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621121 11.673877 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741070 14.256650 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178176 10.536919 9.464335 4.064024 5.616909 39 H 13.433997 12.586109 11.606032 5.807214 3.477361 40 H 12.605821 11.144085 10.552566 4.838313 3.483999 41 H 10.139397 8.736978 8.110038 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150913 7.278058 8.207483 27 C 12.719250 11.381337 9.383348 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971816 10.977864 8.723318 7.906393 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460160 9.911756 8.189049 7.324071 8.347382 39 H 13.599886 12.176749 10.261529 9.419156 10.328390 40 H 12.340583 11.502783 9.173372 8.396883 8.898940 41 H 9.905698 9.042241 6.747572 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351657 6.274729 25 C 7.810263 8.809567 9.052881 8.381133 7.380229 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367436 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740392 12.563287 12.574890 11.821203 10.999284 32 H 4.678245 4.772809 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976619 10.080031 10.554145 10.035332 8.985721 39 H 11.031971 12.028161 12.332339 11.727542 10.763999 40 H 9.855016 10.564325 10.383415 9.518040 8.774143 41 H 7.452865 8.249881 8.165898 7.306607 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116274 8.855913 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533886 10.819143 9.446566 34 H 8.922517 10.197893 10.571141 9.742745 8.401241 35 H 11.125433 12.142477 12.048387 10.912623 9.775030 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549955 7.267195 43 H 7.827260 9.079457 9.443456 8.635703 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464732 9.390115 8.838464 11.407126 39 H 2.663520 14.570514 11.726224 11.011569 13.108715 40 H 2.667009 13.134233 11.431808 10.255661 11.027638 41 H 4.587230 10.723887 8.990722 7.845970 8.912986 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307559 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472478 10.382578 8.888074 43 H 3.386477 6.145432 7.774607 9.896391 9.167201 41 42 43 41 H 0.000000 42 H 6.529695 0.000000 43 H 6.794842 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429445554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076952562 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000039 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3226 1774. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000058 -0.000000192 2 9 -0.000000924 0.000001084 0.000000350 3 9 0.000000435 -0.000000166 -0.000000015 4 8 -0.000000825 -0.000000048 -0.000000202 5 1 -0.000000863 0.000000220 -0.000000075 6 7 -0.000001297 -0.000000500 -0.000000486 7 7 -0.000000424 -0.000000552 -0.000000337 8 7 -0.000000657 -0.000000559 -0.000000403 9 7 0.000000312 -0.000000037 0.000000112 10 7 0.000001884 0.000000177 0.000000460 11 6 -0.000000846 -0.000000544 -0.000000428 12 6 -0.000001068 -0.000000555 -0.000000496 13 6 -0.000000317 -0.000000576 -0.000000392 14 6 -0.000000387 -0.000000278 -0.000000094 15 6 -0.000000315 0.000000328 -0.000000023 16 6 -0.000000649 0.000000466 0.000000138 17 6 -0.000000544 0.000000773 0.000000279 18 6 -0.000000127 0.000000811 0.000000348 19 6 0.000000257 0.000000447 0.000000330 20 6 0.000000176 0.000000199 0.000000140 21 6 0.000000019 -0.000000101 -0.000000012 22 6 -0.000000029 -0.000000115 -0.000000112 23 6 -0.000000293 -0.000000030 -0.000000011 24 6 0.000000188 0.000000005 -0.000000019 25 6 0.000000561 0.000000021 0.000000118 26 6 0.000000440 0.000000029 0.000000124 27 6 0.000000804 0.000000033 0.000000170 28 6 0.000001241 0.000000116 0.000000294 29 6 0.000001354 0.000000093 0.000000296 30 6 0.000001007 0.000000079 0.000000245 31 6 0.000001610 0.000000143 0.000000393 32 1 -0.000000823 -0.000000474 -0.000000390 33 1 -0.000001329 -0.000000553 -0.000000549 34 1 -0.000000974 0.000000510 0.000000038 35 1 -0.000000062 0.000001075 0.000000496 36 1 0.000000377 -0.000000151 -0.000000002 37 1 -0.000000467 -0.000000010 -0.000000090 38 1 0.000000101 -0.000000018 0.000000008 39 1 0.000000705 0.000000057 0.000000166 40 1 0.000001713 0.000000138 0.000000409 41 1 0.000001093 0.000000064 0.000000252 42 1 0.000000003 -0.000000716 -0.000000339 43 1 -0.000000478 -0.000000828 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000017 Search for a local minimum. Step number 184 out of a maximum of 236 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 184 DE= -9.09D-13 DEPred=-4.33D-12 R= 2.10D-01 Trust test= 2.10D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.74336927D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.208305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763646 2 9 0 -0.202200 7.355373 1.467773 3 9 0 3.056428 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092503 5 1 0 1.848808 5.714516 5.058412 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604473 1.395132 12 6 0 4.718890 6.055207 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270811 17 6 0 0.558523 8.047965 2.330412 18 6 0 0.530572 9.442691 2.312197 19 6 0 1.358809 10.109773 3.179682 20 6 0 2.142556 9.441792 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071197 6.442376 12.153585 27 6 0 0.701910 6.923083 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718219 9.178823 12.516152 30 6 0 1.087093 8.688143 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948570 8.130787 0.459508 33 1 0 4.647503 5.110848 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184750 9.941798 1.667764 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583593 4.618167 9.986169 38 1 0 1.213253 5.378389 12.028472 39 1 0 0.553344 6.244532 14.222634 40 1 0 0.579265 10.239667 12.664841 41 1 0 1.240741 9.359623 10.446698 42 1 0 4.764466 8.531447 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800077 8.419960 7.289485 7.174673 27 C 6.049220 11.969824 9.430324 8.624889 8.502014 28 C 6.750805 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235605 8.081773 8.380195 8.300454 30 C 4.993849 9.984198 6.884046 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836990 8.801003 7.132856 7.007043 39 H 6.735512 12.825416 10.453321 9.408152 9.270496 40 H 7.131293 11.588967 8.213124 9.008437 8.941280 41 H 4.941493 9.312368 5.944393 6.565592 6.533772 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178161 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477361 40 H 12.605831 11.144101 10.552584 4.838317 3.483999 41 H 10.139409 8.736997 8.110059 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718221 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150899 7.278056 8.207490 27 C 12.719243 11.381329 9.383336 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385552 6.537023 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460145 9.911738 8.189023 7.324066 8.347393 39 H 13.599876 12.176737 10.261510 9.419153 10.328400 40 H 12.340595 11.502796 9.173394 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052883 8.381135 7.380230 26 C 8.931501 9.966718 10.302771 9.698631 8.690244 27 C 10.150831 11.123115 11.367454 10.721517 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442441 10.249568 10.209091 9.404611 8.571377 30 C 8.121499 8.986278 9.014952 8.226897 7.325932 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976643 10.080063 10.554176 10.035351 8.985730 39 H 11.031991 12.028189 12.332366 11.727559 10.764007 40 H 9.854996 10.564298 10.383390 9.518025 8.774137 41 H 7.452839 8.249846 8.165865 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550994 7.915312 35 H 5.999174 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533887 10.819151 9.446574 34 H 8.922532 10.197906 10.571142 9.742733 8.401228 35 H 11.125456 12.142499 12.048392 10.912607 9.775012 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549971 7.267213 43 H 7.827239 9.079440 9.443456 8.635721 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955301 4.960927 3.559168 0.000000 35 H 13.250284 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464719 9.390098 8.838490 11.407164 39 H 2.663520 14.570504 11.726211 11.011590 13.108749 40 H 2.667009 13.134243 11.431821 10.255641 11.027608 41 H 4.587230 10.723898 8.990737 7.845944 8.912947 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472447 10.382555 8.888102 43 H 3.386475 6.145434 7.774569 9.896364 9.167230 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429500585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077007574 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000046 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2719 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2764 94. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000096 -0.000000096 2 9 -0.000000892 0.000001087 0.000000348 3 9 0.000000526 -0.000000133 0.000000061 4 8 -0.000000796 -0.000000130 -0.000000203 5 1 -0.000000891 0.000000209 -0.000000060 6 7 -0.000001205 -0.000000501 -0.000000499 7 7 -0.000000509 -0.000000565 -0.000000395 8 7 -0.000000633 -0.000000622 -0.000000422 9 7 0.000000335 -0.000000048 -0.000000032 10 7 0.000001898 0.000000172 0.000000453 11 6 -0.000000836 -0.000000465 -0.000000399 12 6 -0.000001175 -0.000000541 -0.000000479 13 6 -0.000000383 -0.000000631 -0.000000324 14 6 -0.000000329 -0.000000008 -0.000000213 15 6 -0.000000223 0.000000033 0.000000119 16 6 -0.000000618 0.000000544 0.000000094 17 6 -0.000000575 0.000000820 0.000000269 18 6 -0.000000114 0.000000788 0.000000389 19 6 0.000000178 0.000000531 0.000000216 20 6 0.000000109 0.000000165 0.000000094 21 6 -0.000000005 -0.000000156 -0.000000115 22 6 -0.000000068 -0.000000027 0.000000034 23 6 -0.000000269 -0.000000023 -0.000000138 24 6 0.000000205 -0.000000043 0.000000088 25 6 0.000000546 0.000000024 0.000000124 26 6 0.000000450 0.000000008 0.000000054 27 6 0.000000766 0.000000066 0.000000195 28 6 0.000001258 0.000000080 0.000000288 29 6 0.000001375 0.000000135 0.000000335 30 6 0.000001032 0.000000046 0.000000215 31 6 0.000001583 0.000000155 0.000000410 32 1 -0.000000816 -0.000000480 -0.000000399 33 1 -0.000001346 -0.000000564 -0.000000519 34 1 -0.000000988 0.000000502 0.000000070 35 1 -0.000000062 0.000001056 0.000000521 36 1 0.000000354 -0.000000126 0.000000011 37 1 -0.000000461 -0.000000005 -0.000000104 38 1 0.000000073 -0.000000018 0.000000010 39 1 0.000000690 0.000000047 0.000000165 40 1 0.000001726 0.000000149 0.000000410 41 1 0.000001111 0.000000080 0.000000253 42 1 0.000000009 -0.000000686 -0.000000342 43 1 -0.000000448 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 185 out of a maximum of 236 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 185 DE= 9.55D-12 DEPred=-6.21D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.41583159D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00007 -0.00007 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00007 -0.00007 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.145070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202202 7.355343 1.467776 3 9 0 3.056406 10.102786 4.835384 4 8 0 2.796166 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058418 6 7 0 4.823088 6.250515 1.485234 7 7 0 4.793581 8.246674 2.542665 8 7 0 4.713247 7.233152 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604486 1.395130 12 6 0 4.718900 6.055221 2.782123 13 6 0 4.478857 7.502950 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056255 4.170714 16 6 0 1.292215 7.347448 3.270812 17 6 0 0.558516 8.047943 2.330414 18 6 0 0.530552 9.442669 2.312197 19 6 0 1.358784 10.109759 3.179680 20 6 0 2.142538 9.441785 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259809 7.094263 7.630109 23 6 0 1.764508 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071132 6.442370 12.153568 27 6 0 0.701844 6.923078 13.395555 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718285 9.178829 12.516167 30 6 0 1.087160 8.688148 11.278276 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130799 0.459506 33 1 0 4.647519 5.110862 3.293013 34 1 0 1.282540 6.268981 3.235245 35 1 0 -0.184776 9.941768 1.667766 36 1 0 2.662065 8.883324 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213131 5.378377 12.028444 39 1 0 0.553224 6.244523 14.222604 40 1 0 0.579382 10.239679 12.664868 41 1 0 1.240858 9.359633 10.446727 42 1 0 4.764457 8.531464 5.012097 43 1 0 5.076212 6.831572 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689670 11.570505 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259057 26 C 4.674702 10.800049 8.419963 7.289485 7.174660 27 C 6.049221 11.969798 9.430326 8.624889 8.502003 28 C 6.750806 12.172614 9.283893 9.111701 9.004499 29 C 6.299868 11.235629 8.081766 8.380196 8.300462 30 C 4.993850 9.984224 6.884039 6.999970 6.936087 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055203 38 H 4.384649 10.836940 8.801012 7.132857 7.007021 39 H 6.735513 12.825374 10.453325 9.408152 9.270480 40 H 7.131295 11.589009 8.213112 9.008437 8.941294 41 H 4.941495 9.312419 5.944380 6.565593 6.533791 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164164 2.849306 4.616938 12.003986 16 C 4.105924 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412909 4.433615 4.861375 6.833115 13.613068 19 C 5.455851 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310497 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814236 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764408 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868822 7.741070 14.256649 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178179 10.536923 9.464339 4.064025 5.616909 39 H 13.434000 12.586112 11.606035 5.807214 3.477361 40 H 12.605819 11.144081 10.552563 4.838313 3.484000 41 H 10.139395 8.736974 8.110033 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579800 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465744 10.063801 8.150916 7.278059 8.207481 27 C 12.719251 11.381338 9.383350 8.532277 9.396844 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607625 7.385534 6.537020 7.205316 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460163 9.911760 8.189054 7.324073 8.347380 39 H 13.599889 12.176752 10.261532 9.419157 10.328388 40 H 12.340580 11.502780 9.173367 8.396882 8.898942 41 H 9.905696 9.042238 6.747567 5.921354 6.465542 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381132 7.380229 26 C 8.931484 9.966695 10.302748 9.698616 8.690237 27 C 10.150815 11.123094 11.367432 10.721503 9.768423 28 C 10.383598 11.254673 11.328234 10.592516 9.718874 29 C 9.442455 10.249586 10.209107 9.404620 8.571380 30 C 8.121515 8.986299 9.014971 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678246 4.772810 4.967124 4.919570 4.755416 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976614 10.080024 10.554138 10.035328 8.985720 39 H 11.031967 12.028156 12.332333 11.727538 10.763997 40 H 9.855020 10.564331 10.383420 9.518043 8.774144 41 H 7.452870 8.249888 8.165905 7.306611 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142069 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647430 10.996083 11.533886 10.819141 9.446564 34 H 8.922514 10.197890 10.571141 9.742748 8.401244 35 H 11.125428 12.142473 12.048386 10.912626 9.775034 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565324 8.549951 7.267191 43 H 7.827264 9.079460 9.443456 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250279 5.575905 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033141 38 H 4.568980 12.464735 9.390119 8.838458 11.407118 39 H 2.663520 14.570516 11.726227 11.011565 13.108708 40 H 2.667009 13.134231 11.431805 10.255665 11.027645 41 H 4.587230 10.723885 8.990718 7.845976 8.912994 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472485 10.382582 8.888068 43 H 3.386477 6.145432 7.774615 9.896397 9.167194 41 42 43 41 H 0.000000 42 H 6.529687 0.000000 43 H 6.794834 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429258641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076765657 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000056 -0.000032 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2425 2202. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000050 -0.000000198 2 9 -0.000000926 0.000001083 0.000000354 3 9 0.000000465 -0.000000135 0.000000014 4 8 -0.000000833 -0.000000014 -0.000000200 5 1 -0.000000866 0.000000211 -0.000000080 6 7 -0.000001314 -0.000000497 -0.000000486 7 7 -0.000000408 -0.000000551 -0.000000333 8 7 -0.000000661 -0.000000534 -0.000000401 9 7 0.000000308 -0.000000011 0.000000112 10 7 0.000001880 0.000000181 0.000000467 11 6 -0.000000849 -0.000000561 -0.000000421 12 6 -0.000001045 -0.000000565 -0.000000506 13 6 -0.000000329 -0.000000564 -0.000000395 14 6 -0.000000389 -0.000000299 -0.000000085 15 6 -0.000000328 0.000000320 -0.000000043 16 6 -0.000000641 0.000000465 0.000000164 17 6 -0.000000531 0.000000804 0.000000285 18 6 -0.000000130 0.000000805 0.000000347 19 6 0.000000225 0.000000446 0.000000300 20 6 0.000000155 0.000000152 0.000000124 21 6 0.000000030 -0.000000103 -0.000000015 22 6 -0.000000022 -0.000000129 -0.000000124 23 6 -0.000000294 -0.000000053 0.000000007 24 6 0.000000192 -0.000000006 -0.000000054 25 6 0.000000560 0.000000017 0.000000134 26 6 0.000000428 0.000000023 0.000000157 27 6 0.000000797 0.000000078 0.000000174 28 6 0.000001226 0.000000136 0.000000337 29 6 0.000001345 0.000000060 0.000000344 30 6 0.000001005 0.000000107 0.000000255 31 6 0.000001643 0.000000104 0.000000295 32 1 -0.000000824 -0.000000474 -0.000000386 33 1 -0.000001326 -0.000000554 -0.000000554 34 1 -0.000000971 0.000000516 0.000000034 35 1 -0.000000048 0.000001071 0.000000505 36 1 0.000000379 -0.000000154 -0.000000001 37 1 -0.000000467 -0.000000004 -0.000000090 38 1 0.000000102 -0.000000018 0.000000003 39 1 0.000000706 0.000000062 0.000000152 40 1 0.000001718 0.000000128 0.000000402 41 1 0.000001096 0.000000063 0.000000245 42 1 0.000000005 -0.000000725 -0.000000341 43 1 -0.000000479 -0.000000830 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000020 Search for a local minimum. Step number 186 out of a maximum of 236 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 186 DE= -7.73D-12 DEPred=-9.15D-12 R= 8.45D-01 Trust test= 8.45D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.63271462D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00005 0.00005 -3.05947 D80 0.08185 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00005 0.00005 0.09465 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.663649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230127 5.329646 7.763647 2 9 0 -0.202201 7.355363 1.467775 3 9 0 3.056421 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848813 5.714514 5.058413 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793586 8.246664 2.542666 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604477 1.395131 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478857 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292216 7.347458 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530565 9.442685 2.312197 19 6 0 1.358801 10.109769 3.179682 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642664 7.810297 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764494 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071177 6.442374 12.153580 27 6 0 0.701890 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718239 9.178825 12.516157 30 6 0 1.087113 8.688145 11.278265 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130790 0.459507 33 1 0 4.647509 5.110853 3.293012 34 1 0 1.282535 6.268992 3.235242 35 1 0 -0.184759 9.941789 1.667766 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583601 4.618166 9.986170 38 1 0 1.213216 5.378385 12.028464 39 1 0 0.553308 6.244530 14.222625 40 1 0 0.579300 10.239671 12.664849 41 1 0 1.240776 9.359626 10.446707 42 1 0 4.764464 8.531452 5.012099 43 1 0 5.076209 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402283 4.153182 4.679868 7 N 6.506840 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747001 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290976 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428986 4.329052 24 C 2.555285 8.505832 6.071005 4.887392 4.827540 25 C 3.984971 9.724761 7.069510 6.342644 6.259060 26 C 4.674701 10.800068 8.419960 7.289486 7.174669 27 C 6.049220 11.969815 9.430324 8.624889 8.502012 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235611 8.081770 8.380196 8.300457 30 C 4.993849 9.984205 6.884043 6.999970 6.936081 31 C 8.173381 13.478324 10.525548 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016440 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055205 38 H 4.384648 10.836974 8.801006 7.132857 7.007037 39 H 6.735512 12.825402 10.453322 9.408152 9.270492 40 H 7.131294 11.588979 8.213119 9.008437 8.941284 41 H 4.941494 9.312383 5.944388 6.565593 6.533778 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969373 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642995 18 C 5.412906 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426221 6.114043 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863672 2.299955 7.750607 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289101 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814245 10.111905 4.202459 3.503208 30 C 10.761180 9.499659 8.764418 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949473 4.088805 3.569098 5.754417 13.085426 35 H 6.223932 5.331305 5.868821 7.741071 14.256652 36 H 6.175006 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178167 10.536908 9.464322 4.064021 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477360 40 H 12.605828 11.144095 10.552578 4.838316 3.483999 41 H 10.139404 8.736990 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635061 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719246 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971820 10.977869 8.723327 7.906394 8.531138 30 C 10.634781 9.607632 7.385547 6.537022 7.205311 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460150 9.911745 8.189033 7.324068 8.347388 39 H 13.599880 12.176741 10.261517 9.419154 10.328396 40 H 12.340590 11.502791 9.173386 8.396886 8.898934 41 H 9.905707 9.042251 6.747590 5.921358 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274728 25 C 7.810263 8.809568 9.052882 8.381134 7.380229 26 C 8.931495 9.966710 10.302763 9.698626 8.690241 27 C 10.150826 11.123108 11.367447 10.721512 9.768427 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442445 10.249572 10.209095 9.404613 8.571377 30 C 8.121504 8.986284 9.014957 8.226900 7.325932 31 C 11.740392 12.563288 12.574891 11.821204 10.999285 32 H 4.678242 4.772805 4.967119 4.919566 4.755413 33 H 4.032479 5.125721 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451324 9.125498 8.748515 7.655327 38 H 8.976634 10.080051 10.554164 10.035344 8.985726 39 H 11.031983 12.028178 12.332355 11.727552 10.764003 40 H 9.855003 10.564308 10.383398 9.518030 8.774138 41 H 7.452848 8.249858 8.165877 7.306592 6.442620 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746657 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647423 10.996077 11.533887 10.819148 9.446571 34 H 8.922526 10.197901 10.571141 9.742738 8.401233 35 H 11.125447 12.142490 12.048389 10.912612 9.775018 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267207 43 H 7.827247 9.079447 9.443456 8.635715 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575898 7.023545 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583056 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464724 9.390105 8.838480 11.407149 39 H 2.663520 14.570508 11.726217 11.011582 13.108736 40 H 2.667009 13.134239 11.431817 10.255648 11.027618 41 H 4.587230 10.723894 8.990732 7.845953 8.912961 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472459 10.382564 8.888092 43 H 3.386475 6.145435 7.774584 9.896375 9.167220 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.794866 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429495691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077002691 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000040 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2496. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2496. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000086 -0.000000120 2 9 -0.000000898 0.000001086 0.000000344 3 9 0.000000470 -0.000000176 0.000000014 4 8 -0.000000807 -0.000000146 -0.000000205 5 1 -0.000000877 0.000000222 -0.000000060 6 7 -0.000001209 -0.000000506 -0.000000488 7 7 -0.000000503 -0.000000557 -0.000000379 8 7 -0.000000637 -0.000000629 -0.000000421 9 7 0.000000327 -0.000000057 0.000000004 10 7 0.000001891 0.000000178 0.000000470 11 6 -0.000000838 -0.000000477 -0.000000409 12 6 -0.000001172 -0.000000535 -0.000000484 13 6 -0.000000352 -0.000000620 -0.000000341 14 6 -0.000000344 -0.000000074 -0.000000175 15 6 -0.000000230 0.000000134 0.000000099 16 6 -0.000000639 0.000000517 0.000000078 17 6 -0.000000584 0.000000755 0.000000263 18 6 -0.000000122 0.000000798 0.000000368 19 6 0.000000246 0.000000530 0.000000297 20 6 0.000000158 0.000000216 0.000000120 21 6 -0.000000007 -0.000000141 -0.000000084 22 6 -0.000000059 -0.000000048 0.000000001 23 6 -0.000000273 -0.000000001 -0.000000129 24 6 0.000000202 -0.000000033 0.000000093 25 6 0.000000551 0.000000030 0.000000104 26 6 0.000000449 0.000000010 0.000000073 27 6 0.000000769 0.000000088 0.000000196 28 6 0.000001254 0.000000090 0.000000296 29 6 0.000001370 0.000000110 0.000000339 30 6 0.000001020 0.000000057 0.000000233 31 6 0.000001601 0.000000135 0.000000360 32 1 -0.000000816 -0.000000478 -0.000000400 33 1 -0.000001345 -0.000000559 -0.000000524 34 1 -0.000000986 0.000000499 0.000000066 35 1 -0.000000081 0.000001072 0.000000500 36 1 0.000000357 -0.000000129 0.000000006 37 1 -0.000000464 -0.000000009 -0.000000100 38 1 0.000000080 -0.000000021 0.000000007 39 1 0.000000696 0.000000047 0.000000158 40 1 0.000001725 0.000000140 0.000000404 41 1 0.000001108 0.000000074 0.000000254 42 1 0.000000004 -0.000000682 -0.000000339 43 1 -0.000000455 -0.000000825 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000014 Search for a local minimum. Step number 187 out of a maximum of 236 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 187 DE= -7.28D-12 DEPred=-4.66D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.27773990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00004 -0.00004 0.08185 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.981933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355347 1.467776 3 9 0 3.056409 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823086 6.250514 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604484 1.395130 12 6 0 4.718899 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047946 2.330414 18 6 0 0.530554 9.442672 2.312197 19 6 0 1.358788 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071141 6.442371 12.153570 27 6 0 0.701853 6.923079 13.395558 28 6 0 0.522757 8.296411 13.582287 29 6 0 0.718276 9.178829 12.516165 30 6 0 1.087151 8.688148 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948566 8.130798 0.459506 33 1 0 4.647517 5.110860 3.293012 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184773 9.941772 1.667766 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583620 4.618165 9.986173 38 1 0 1.213147 5.378378 12.028447 39 1 0 0.553240 6.244524 14.222608 40 1 0 0.579366 10.239677 12.664864 41 1 0 1.240842 9.359631 10.446723 42 1 0 4.764459 8.531462 5.012097 43 1 0 5.076212 6.831570 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554878 11.565237 11.689669 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505831 6.071005 4.887392 4.827538 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800052 8.419963 7.289485 7.174662 27 C 6.049221 11.969801 9.430325 8.624889 8.502005 28 C 6.750806 12.172614 9.283894 9.111701 9.004499 29 C 6.299868 11.235625 8.081767 8.380196 8.300461 30 C 4.993850 9.984220 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123837 7.666863 5.200232 5.055204 38 H 4.384649 10.836946 8.801011 7.132857 7.007024 39 H 6.735512 12.825379 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941292 41 H 4.941494 9.312412 5.944382 6.565593 6.533788 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613068 19 C 5.455850 3.959128 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741070 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178176 10.536920 9.464336 4.064024 5.616909 39 H 13.433998 12.586109 11.606033 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736977 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465743 10.063799 8.150914 7.278058 8.207482 27 C 12.719250 11.381337 9.383348 8.532276 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322268 13.208061 11.012204 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240323 3.472691 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911757 8.189050 7.324072 8.347381 39 H 13.599887 12.176750 10.261530 9.419156 10.328389 40 H 12.340582 11.502782 9.173371 8.396883 8.898940 41 H 9.905698 9.042240 6.747571 5.921355 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931486 9.966697 10.302751 9.698618 8.690238 27 C 10.150817 11.123096 11.367435 10.721505 9.768424 28 C 10.383598 11.254672 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404618 8.571379 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678245 4.772808 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254652 8.451324 9.125498 8.748515 7.655328 38 H 8.976618 10.080029 10.554143 10.035331 8.985721 39 H 11.031969 12.028160 12.332337 11.727540 10.763998 40 H 9.855017 10.564326 10.383416 9.518041 8.774143 41 H 7.452866 8.249882 8.165899 7.306608 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533887 10.819143 9.446566 34 H 8.922516 10.197892 10.571141 9.742745 8.401241 35 H 11.125432 12.142476 12.048387 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453786 9.565324 8.549954 7.267194 43 H 7.827261 9.079458 9.443456 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955299 4.960931 3.559167 0.000000 35 H 13.250279 5.575903 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956356 10.033140 38 H 4.568980 12.464733 9.390117 8.838462 11.407123 39 H 2.663520 14.570514 11.726225 11.011568 13.108713 40 H 2.667009 13.134232 11.431808 10.255662 11.027640 41 H 4.587230 10.723887 8.990721 7.845971 8.912988 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472480 10.382579 8.888073 43 H 3.386477 6.145433 7.774609 9.896393 9.167199 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429587575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077094581 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 756 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3138 3017. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000059 -0.000000179 2 9 -0.000000921 0.000001085 0.000000349 3 9 0.000000443 -0.000000160 -0.000000006 4 8 -0.000000822 -0.000000049 -0.000000202 5 1 -0.000000867 0.000000216 -0.000000075 6 7 -0.000001294 -0.000000499 -0.000000489 7 7 -0.000000428 -0.000000553 -0.000000344 8 7 -0.000000659 -0.000000567 -0.000000405 9 7 0.000000315 -0.000000038 0.000000089 10 7 0.000001886 0.000000176 0.000000456 11 6 -0.000000844 -0.000000533 -0.000000426 12 6 -0.000001072 -0.000000556 -0.000000490 13 6 -0.000000323 -0.000000583 -0.000000383 14 6 -0.000000381 -0.000000246 -0.000000103 15 6 -0.000000314 0.000000290 -0.000000017 16 6 -0.000000638 0.000000479 0.000000145 17 6 -0.000000544 0.000000789 0.000000280 18 6 -0.000000125 0.000000804 0.000000355 19 6 0.000000235 0.000000464 0.000000303 20 6 0.000000174 0.000000183 0.000000140 21 6 0.000000018 -0.000000109 -0.000000023 22 6 -0.000000028 -0.000000102 -0.000000102 23 6 -0.000000291 -0.000000038 -0.000000024 24 6 0.000000188 0.000000003 -0.000000008 25 6 0.000000561 0.000000022 0.000000120 26 6 0.000000440 0.000000023 0.000000122 27 6 0.000000803 0.000000040 0.000000173 28 6 0.000001242 0.000000115 0.000000299 29 6 0.000001353 0.000000094 0.000000302 30 6 0.000001009 0.000000079 0.000000241 31 6 0.000001608 0.000000143 0.000000392 32 1 -0.000000822 -0.000000475 -0.000000390 33 1 -0.000001331 -0.000000555 -0.000000546 34 1 -0.000000975 0.000000511 0.000000041 35 1 -0.000000057 0.000001072 0.000000502 36 1 0.000000376 -0.000000153 -0.000000002 37 1 -0.000000466 -0.000000010 -0.000000091 38 1 0.000000099 -0.000000017 0.000000009 39 1 0.000000705 0.000000055 0.000000166 40 1 0.000001714 0.000000140 0.000000408 41 1 0.000001093 0.000000065 0.000000252 42 1 0.000000004 -0.000000717 -0.000000341 43 1 -0.000000475 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 188 out of a maximum of 236 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 188 DE= 3.64D-12 DEPred=-2.98D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.93081212D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08185 0.00000 0.00000 0.00005 0.00005 0.08190 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.693490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202200 7.355370 1.467774 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796153 5.892593 5.092504 5 1 0 1.848809 5.714516 5.058413 6 7 0 4.823078 6.250504 1.485234 7 7 0 4.793587 8.246661 2.542667 8 7 0 4.713247 7.233139 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604474 1.395131 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502937 4.825540 14 6 0 2.993711 7.285383 5.184842 15 6 0 2.087089 8.056261 4.170714 16 6 0 1.292216 7.347461 3.270811 17 6 0 0.558523 8.047963 2.330413 18 6 0 0.530570 9.442690 2.312197 19 6 0 1.358807 10.109772 3.179682 20 6 0 2.142554 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071192 6.442376 12.153583 27 6 0 0.701905 6.923082 13.395571 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718223 9.178823 12.516153 30 6 0 1.087098 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130788 0.459508 33 1 0 4.647505 5.110849 3.293011 34 1 0 1.282533 6.268995 3.235241 35 1 0 -0.184752 9.941795 1.667765 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213244 5.378388 12.028470 39 1 0 0.553335 6.244532 14.222632 40 1 0 0.579273 10.239668 12.664843 41 1 0 1.240749 9.359624 10.446700 42 1 0 4.764465 8.531448 5.012100 43 1 0 5.076207 6.831553 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565239 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259060 26 C 4.674701 10.800075 8.419960 7.289485 7.174672 27 C 6.049220 11.969822 9.430324 8.624889 8.502014 28 C 6.750805 12.172616 9.283895 9.111701 9.004501 29 C 6.299867 11.235607 8.081772 8.380195 8.300455 30 C 4.993849 9.984200 6.884045 6.999969 6.936079 31 C 8.173381 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055206 38 H 4.384648 10.836986 8.801004 7.132856 7.007041 39 H 6.735512 12.825412 10.453321 9.408152 9.270495 40 H 7.131293 11.588970 8.213122 9.008437 8.941281 41 H 4.941493 9.312371 5.944392 6.565592 6.533773 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412906 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483644 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111908 4.202459 3.503208 30 C 10.761181 9.499662 8.764421 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256654 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178163 10.536902 9.464316 4.064020 5.616910 39 H 13.433988 12.586097 11.606019 5.807212 3.477360 40 H 12.605831 11.144100 10.552582 4.838316 3.483999 41 H 10.139407 8.736995 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563545 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063790 8.150901 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977871 8.723330 7.906395 8.531137 30 C 10.634783 9.607634 7.385550 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460146 9.911740 8.189025 7.324066 8.347392 39 H 13.599877 12.176738 10.261512 9.419153 10.328399 40 H 12.340594 11.502795 9.173392 8.396887 8.898932 41 H 9.905710 9.042255 6.747597 5.921360 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381135 7.380230 26 C 8.931499 9.966716 10.302769 9.698630 8.690243 27 C 10.150829 11.123113 11.367452 10.721516 9.768429 28 C 10.383599 11.254674 11.328238 10.592520 9.718877 29 C 9.442442 10.249569 10.209092 9.404611 8.571377 30 C 8.121500 8.986280 9.014953 8.226898 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451324 9.125499 8.748515 7.655328 38 H 8.976641 10.080060 10.554173 10.035349 8.985729 39 H 11.031989 12.028186 12.332364 11.727558 10.764006 40 H 9.854998 10.564301 10.383392 9.518026 8.774137 41 H 7.452841 8.249849 8.165868 7.306587 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414460 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820175 11.500741 33 H 9.647420 10.996075 11.533887 10.819150 9.446573 34 H 8.922531 10.197905 10.571142 9.742734 8.401229 35 H 11.125454 12.142497 12.048391 10.912609 9.775014 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565325 8.549970 7.267211 43 H 7.827241 9.079442 9.443456 8.635719 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464720 9.390099 8.838487 11.407160 39 H 2.663520 14.570505 11.726213 11.011588 13.108746 40 H 2.667009 13.134242 11.431820 10.255642 11.027610 41 H 4.587230 10.723897 8.990736 7.845946 8.912951 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472450 10.382557 8.888100 43 H 3.386475 6.145435 7.774573 9.896367 9.167228 41 42 43 41 H 0.000000 42 H 6.529726 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429551032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077058024 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2810 1298. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000091 -0.000000101 2 9 -0.000000893 0.000001086 0.000000346 3 9 0.000000506 -0.000000149 0.000000045 4 8 -0.000000800 -0.000000137 -0.000000203 5 1 -0.000000886 0.000000213 -0.000000060 6 7 -0.000001206 -0.000000502 -0.000000497 7 7 -0.000000508 -0.000000562 -0.000000390 8 7 -0.000000631 -0.000000624 -0.000000422 9 7 0.000000336 -0.000000046 -0.000000023 10 7 0.000001895 0.000000175 0.000000462 11 6 -0.000000836 -0.000000469 -0.000000402 12 6 -0.000001176 -0.000000539 -0.000000479 13 6 -0.000000375 -0.000000629 -0.000000328 14 6 -0.000000334 -0.000000023 -0.000000204 15 6 -0.000000222 0.000000060 0.000000116 16 6 -0.000000624 0.000000537 0.000000089 17 6 -0.000000580 0.000000798 0.000000267 18 6 -0.000000115 0.000000790 0.000000382 19 6 0.000000198 0.000000535 0.000000240 20 6 0.000000129 0.000000181 0.000000106 21 6 -0.000000007 -0.000000149 -0.000000108 22 6 -0.000000067 -0.000000037 0.000000023 23 6 -0.000000269 -0.000000017 -0.000000138 24 6 0.000000201 -0.000000046 0.000000092 25 6 0.000000548 0.000000026 0.000000118 26 6 0.000000448 0.000000009 0.000000065 27 6 0.000000764 0.000000092 0.000000199 28 6 0.000001254 0.000000086 0.000000299 29 6 0.000001370 0.000000117 0.000000353 30 6 0.000001027 0.000000053 0.000000226 31 6 0.000001598 0.000000136 0.000000361 32 1 -0.000000816 -0.000000479 -0.000000399 33 1 -0.000001345 -0.000000563 -0.000000521 34 1 -0.000000988 0.000000501 0.000000069 35 1 -0.000000068 0.000001061 0.000000514 36 1 0.000000354 -0.000000126 0.000000011 37 1 -0.000000462 -0.000000006 -0.000000104 38 1 0.000000075 -0.000000020 0.000000009 39 1 0.000000693 0.000000048 0.000000158 40 1 0.000001726 0.000000142 0.000000406 41 1 0.000001110 0.000000079 0.000000251 42 1 0.000000008 -0.000000684 -0.000000341 43 1 -0.000000451 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 189 out of a maximum of 236 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 189 DE= 4.55D-12 DEPred=-5.69D-12 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.28052435D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.679190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329647 7.763650 2 9 0 -0.202202 7.355345 1.467776 3 9 0 3.056407 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058417 6 7 0 4.823087 6.250515 1.485234 7 7 0 4.793582 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604485 1.395130 12 6 0 4.718899 6.055220 2.782123 13 6 0 4.478857 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047944 2.330414 18 6 0 0.530553 9.442671 2.312197 19 6 0 1.358786 10.109760 3.179680 20 6 0 2.142539 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764507 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071137 6.442371 12.153570 27 6 0 0.701849 6.923078 13.395557 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718280 9.178829 12.516166 30 6 0 1.087155 8.688148 11.278275 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130798 0.459506 33 1 0 4.647518 5.110861 3.293013 34 1 0 1.282539 6.268982 3.235244 35 1 0 -0.184774 9.941770 1.667765 36 1 0 2.662066 8.883323 6.635868 37 1 0 1.583623 4.618165 9.986174 38 1 0 1.213140 5.378378 12.028446 39 1 0 0.553233 6.244524 14.222606 40 1 0 0.579373 10.239678 12.664866 41 1 0 1.240849 9.359632 10.446725 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076212 6.831571 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800051 8.419963 7.289485 7.174661 27 C 6.049221 11.969800 9.430325 8.624889 8.502004 28 C 6.750806 12.172615 9.283893 9.111701 9.004499 29 C 6.299868 11.235627 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884039 6.999970 6.936086 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836943 8.801011 7.132857 7.007023 39 H 6.735512 12.825377 10.453325 9.408152 9.270481 40 H 7.131294 11.589006 8.213113 9.008437 8.941293 41 H 4.941495 9.312415 5.944381 6.565593 6.533789 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433615 4.861375 6.833115 13.613068 19 C 5.455850 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761175 9.499652 8.764409 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868821 7.741070 14.256650 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178177 10.536922 9.464337 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477360 40 H 12.605820 11.144083 10.552564 4.838313 3.483999 41 H 10.139396 8.736976 8.110035 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465744 10.063800 8.150915 7.278059 8.207482 27 C 12.719250 11.381337 9.383349 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977863 8.723317 7.906392 8.531142 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460162 9.911758 8.189052 7.324072 8.347381 39 H 13.599888 12.176750 10.261531 9.419157 10.328388 40 H 12.340581 11.502781 9.173369 8.396883 8.898941 41 H 9.905697 9.042239 6.747569 5.921354 6.465541 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351657 6.274728 25 C 7.810263 8.809567 9.052880 8.381133 7.380229 26 C 8.931485 9.966696 10.302750 9.698618 8.690238 27 C 10.150817 11.123096 11.367434 10.721504 9.768423 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442454 10.249584 10.209106 9.404619 8.571380 30 C 8.121514 8.986297 9.014969 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976616 10.080027 10.554141 10.035330 8.985720 39 H 11.031968 12.028158 12.332336 11.727539 10.763997 40 H 9.855018 10.564329 10.383418 9.518042 8.774143 41 H 7.452868 8.249885 8.165902 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915311 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647429 10.996082 11.533886 10.819142 9.446565 34 H 8.922515 10.197891 10.571141 9.742747 8.401243 35 H 11.125430 12.142475 12.048387 10.912625 9.775033 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565324 8.549953 7.267193 43 H 7.827262 9.079459 9.443456 8.635701 7.310716 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250279 5.575904 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464734 9.390118 8.838460 11.407121 39 H 2.663520 14.570515 11.726225 11.011567 13.108711 40 H 2.667009 13.134231 11.431807 10.255664 11.027642 41 H 4.587230 10.723886 8.990720 7.845973 8.912991 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472482 10.382580 8.888071 43 H 3.386477 6.145432 7.774612 9.896395 9.167197 41 42 43 41 H 0.000000 42 H 6.529690 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429440887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076947898 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000048 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2439 2414. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000052 -0.000000206 2 9 -0.000000925 0.000001085 0.000000352 3 9 0.000000426 -0.000000167 -0.000000019 4 8 -0.000000831 -0.000000038 -0.000000203 5 1 -0.000000861 0.000000219 -0.000000077 6 7 -0.000001308 -0.000000500 -0.000000485 7 7 -0.000000414 -0.000000549 -0.000000332 8 7 -0.000000661 -0.000000552 -0.000000405 9 7 0.000000306 -0.000000033 0.000000116 10 7 0.000001882 0.000000178 0.000000460 11 6 -0.000000848 -0.000000550 -0.000000426 12 6 -0.000001056 -0.000000559 -0.000000495 13 6 -0.000000312 -0.000000570 -0.000000397 14 6 -0.000000392 -0.000000300 -0.000000080 15 6 -0.000000327 0.000000349 -0.000000039 16 6 -0.000000651 0.000000462 0.000000145 17 6 -0.000000538 0.000000770 0.000000283 18 6 -0.000000128 0.000000809 0.000000345 19 6 0.000000257 0.000000444 0.000000335 20 6 0.000000187 0.000000196 0.000000143 21 6 0.000000023 -0.000000096 -0.000000004 22 6 -0.000000020 -0.000000122 -0.000000124 23 6 -0.000000297 -0.000000036 0.000000000 24 6 0.000000191 0.000000013 -0.000000030 25 6 0.000000563 0.000000022 0.000000119 26 6 0.000000437 0.000000028 0.000000139 27 6 0.000000808 0.000000038 0.000000169 28 6 0.000001238 0.000000123 0.000000301 29 6 0.000001350 0.000000084 0.000000299 30 6 0.000001003 0.000000089 0.000000249 31 6 0.000001616 0.000000137 0.000000379 32 1 -0.000000823 -0.000000474 -0.000000389 33 1 -0.000001328 -0.000000553 -0.000000552 34 1 -0.000000972 0.000000512 0.000000037 35 1 -0.000000060 0.000001077 0.000000496 36 1 0.000000379 -0.000000156 -0.000000003 37 1 -0.000000468 -0.000000013 -0.000000087 38 1 0.000000104 -0.000000019 0.000000007 39 1 0.000000707 0.000000058 0.000000164 40 1 0.000001712 0.000000136 0.000000407 41 1 0.000001091 0.000000062 0.000000251 42 1 0.000000004 -0.000000720 -0.000000340 43 1 -0.000000481 -0.000000828 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 190 out of a maximum of 236 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 190 DE= -1.36D-11 DEPred=-6.68D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.09360490D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05951 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00007 0.00007 0.08192 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.012561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230118 5.329646 7.763646 2 9 0 -0.202200 7.355376 1.467773 3 9 0 3.056430 10.102784 4.835389 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714517 5.058412 6 7 0 4.823076 6.250501 1.485234 7 7 0 4.793589 8.246658 2.542668 8 7 0 4.713247 7.233136 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905143 11 6 0 4.861751 7.604471 1.395132 12 6 0 4.718889 6.055206 2.782123 13 6 0 4.478857 7.502934 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347464 3.270810 17 6 0 0.558524 8.047968 2.330412 18 6 0 0.530574 9.442694 2.312196 19 6 0 1.358812 10.109775 3.179682 20 6 0 2.142558 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764487 5.490336 9.380833 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071206 6.442377 12.153587 27 6 0 0.701919 6.923083 13.395575 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718210 9.178822 12.516150 30 6 0 1.087085 8.688142 11.278258 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130785 0.459509 33 1 0 4.647501 5.110846 3.293011 34 1 0 1.282531 6.268998 3.235240 35 1 0 -0.184747 9.941802 1.667764 36 1 0 2.662080 8.883320 6.635871 37 1 0 1.583589 4.618167 9.986168 38 1 0 1.213269 5.378390 12.028476 39 1 0 0.553359 6.244534 14.222638 40 1 0 0.579250 10.239666 12.664837 41 1 0 1.240726 9.359622 10.446695 42 1 0 4.764467 8.531445 5.012101 43 1 0 5.076206 6.831549 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212067 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070593 4.619104 4.568127 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947242 23 C 1.690541 8.364374 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800081 8.419959 7.289485 7.174674 27 C 6.049220 11.969827 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235602 8.081774 8.380195 8.300453 30 C 4.993849 9.984195 6.884047 6.999969 6.936077 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836996 8.801002 7.132856 7.007045 39 H 6.735512 12.825421 10.453320 9.408152 9.270498 40 H 7.131293 11.588962 8.213125 9.008437 8.941278 41 H 4.941493 9.312361 5.944394 6.565592 6.533769 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673869 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814250 10.111910 4.202460 3.503208 30 C 10.761183 9.499665 8.764424 2.821173 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223930 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178159 10.536898 9.464310 4.064019 5.616910 39 H 13.433986 12.586094 11.606015 5.807212 3.477360 40 H 12.605833 11.144104 10.552587 4.838317 3.483999 41 H 10.139410 8.737000 8.110062 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984422 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063788 8.150897 7.278055 8.207491 27 C 12.719242 11.381328 9.383335 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977873 8.723333 7.906396 8.531136 30 C 10.634784 9.607636 7.385554 6.537024 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460142 9.911735 8.189019 7.324065 8.347394 39 H 13.599874 12.176735 10.261507 9.419153 10.328401 40 H 12.340597 11.502798 9.173397 8.396889 8.898930 41 H 9.905714 9.042259 6.747604 5.921361 6.465525 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380231 26 C 8.931503 9.966721 10.302774 9.698633 8.690245 27 C 10.150832 11.123118 11.367457 10.721519 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442439 10.249565 10.209089 9.404610 8.571376 30 C 8.121497 8.986276 9.014950 8.226896 7.325931 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976647 10.080068 10.554181 10.035354 8.985731 39 H 11.031994 12.028193 12.332370 11.727562 10.764008 40 H 9.854993 10.564294 10.383386 9.518023 8.774136 41 H 7.452835 8.249841 8.165860 7.306582 6.442615 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605745 5.683722 4.215656 32 H 6.483436 7.727958 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755468 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647418 10.996073 11.533886 10.819152 9.446575 34 H 8.922534 10.197908 10.571142 9.742732 8.401226 35 H 11.125460 12.142503 12.048392 10.912605 9.775010 36 H 6.239734 7.306049 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453770 9.565325 8.549974 7.267216 43 H 7.827236 9.079438 9.443456 8.635723 7.310741 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250284 5.575895 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464717 9.390095 8.838494 11.407170 39 H 2.663520 14.570503 11.726209 11.011593 13.108754 40 H 2.667009 13.134245 11.431823 10.255638 11.027603 41 H 4.587230 10.723900 8.990740 7.845940 8.912941 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818443 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521219 6.307552 4.943575 4.288180 0.000000 41 H 4.095057 4.776089 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472442 10.382552 8.888106 43 H 3.386475 6.145435 7.774563 9.896360 9.167235 41 42 43 41 H 0.000000 42 H 6.529735 0.000000 43 H 6.794885 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429668398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077175381 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000059 0.000034 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000099 -0.000000108 2 9 -0.000000893 0.000001086 0.000000342 3 9 0.000000483 -0.000000173 0.000000024 4 8 -0.000000796 -0.000000163 -0.000000205 5 1 -0.000000883 0.000000218 -0.000000056 6 7 -0.000001192 -0.000000507 -0.000000500 7 7 -0.000000522 -0.000000567 -0.000000393 8 7 -0.000000628 -0.000000643 -0.000000428 9 7 0.000000340 -0.000000070 -0.000000033 10 7 0.000001900 0.000000170 0.000000450 11 6 -0.000000834 -0.000000450 -0.000000404 12 6 -0.000001195 -0.000000530 -0.000000467 13 6 -0.000000366 -0.000000639 -0.000000325 14 6 -0.000000332 0.000000001 -0.000000208 15 6 -0.000000217 0.000000067 0.000000127 16 6 -0.000000626 0.000000542 0.000000073 17 6 -0.000000587 0.000000776 0.000000266 18 6 -0.000000110 0.000000800 0.000000386 19 6 0.000000223 0.000000522 0.000000263 20 6 0.000000139 0.000000216 0.000000112 21 6 -0.000000015 -0.000000151 -0.000000107 22 6 -0.000000071 -0.000000016 0.000000034 23 6 -0.000000270 -0.000000005 -0.000000148 24 6 0.000000199 -0.000000023 0.000000122 25 6 0.000000548 0.000000032 0.000000109 26 6 0.000000459 0.000000013 0.000000036 27 6 0.000000773 0.000000041 0.000000194 28 6 0.000001270 0.000000067 0.000000253 29 6 0.000001379 0.000000152 0.000000301 30 6 0.000001029 0.000000029 0.000000213 31 6 0.000001562 0.000000180 0.000000473 32 1 -0.000000814 -0.000000480 -0.000000403 33 1 -0.000001348 -0.000000562 -0.000000517 34 1 -0.000000991 0.000000497 0.000000073 35 1 -0.000000079 0.000001063 0.000000509 36 1 0.000000352 -0.000000129 0.000000010 37 1 -0.000000463 -0.000000018 -0.000000099 38 1 0.000000075 -0.000000023 0.000000013 39 1 0.000000692 0.000000043 0.000000174 40 1 0.000001721 0.000000153 0.000000415 41 1 0.000001107 0.000000079 0.000000258 42 1 0.000000006 -0.000000679 -0.000000340 43 1 -0.000000449 -0.000000824 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001900 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 Search for a local minimum. Step number 191 out of a maximum of 236 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 191 DE= 0.00D+00 DEPred=-1.01D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.05391531D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00005 -0.00005 -3.05949 D80 0.08192 -0.00000 0.00000 -0.00005 -0.00005 0.08187 D81 0.09467 -0.00000 0.00000 -0.00005 -0.00005 0.09462 D82 -3.04715 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.025426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.329646 7.763649 2 9 0 -0.202201 7.355355 1.467774 3 9 0 3.056415 10.102785 4.835385 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713246 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604480 1.395131 12 6 0 4.718895 6.055215 2.782123 13 6 0 4.478856 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170713 16 6 0 1.292215 7.347454 3.270811 17 6 0 0.558519 8.047952 2.330413 18 6 0 0.530560 9.442678 2.312196 19 6 0 1.358795 10.109765 3.179680 20 6 0 2.142545 9.441788 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071159 6.442373 12.153575 27 6 0 0.701871 6.923080 13.395562 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718258 9.178827 12.516161 30 6 0 1.087133 8.688146 11.278270 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948570 8.130794 0.459508 33 1 0 4.647511 5.110856 3.293012 34 1 0 1.282536 6.268987 3.235243 35 1 0 -0.184765 9.941781 1.667764 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583614 4.618166 9.986173 38 1 0 1.213181 5.378382 12.028455 39 1 0 0.553273 6.244527 14.222616 40 1 0 0.579334 10.239674 12.664857 41 1 0 1.240811 9.359629 10.446715 42 1 0 4.764460 8.531457 5.012098 43 1 0 5.076209 6.831564 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342677 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212064 10 N 9.328706 14.554879 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329050 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069510 6.342644 6.259058 26 C 4.674702 10.800061 8.419962 7.289485 7.174664 27 C 6.049220 11.969810 9.430325 8.624889 8.502007 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235620 8.081769 8.380195 8.300458 30 C 4.993850 9.984215 6.884042 6.999969 6.936083 31 C 8.173381 13.478325 10.525548 10.534347 10.419828 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087059 5.647033 5.461671 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055204 38 H 4.384648 10.836961 8.801009 7.132856 7.007029 39 H 6.735512 12.825392 10.453324 9.408152 9.270486 40 H 7.131294 11.588993 8.213117 9.008437 8.941287 41 H 4.941494 9.312399 5.944386 6.565593 6.533783 42 H 4.923964 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852852 17 C 4.704428 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861374 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401591 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085426 35 H 6.223933 5.331306 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881200 7.718652 3.332259 7.688039 38 H 11.178171 10.536914 9.464328 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477360 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671775 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465740 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723322 7.906393 8.531140 30 C 10.634778 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460156 9.911750 8.189041 7.324070 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328393 40 H 12.340586 11.502786 9.173378 8.396884 8.898938 41 H 9.905702 9.042245 6.747580 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052882 8.381134 7.380230 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721510 9.768426 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442450 10.249579 10.209102 9.404617 8.571379 30 C 8.121509 8.986291 9.014964 8.226905 7.325935 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919568 4.755415 33 H 4.032477 5.125718 6.056068 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254654 8.451326 9.125501 8.748517 7.655328 38 H 8.976626 10.080041 10.554154 10.035338 8.985724 39 H 11.031977 12.028170 12.332348 11.727547 10.764001 40 H 9.855011 10.564319 10.383409 9.518037 8.774142 41 H 7.452858 8.249872 8.165890 7.306602 6.442624 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116276 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319549 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446568 34 H 8.922521 10.197897 10.571141 9.742742 8.401238 35 H 11.125441 12.142485 12.048390 10.912620 9.775027 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565324 8.549959 7.267200 43 H 7.827253 9.079452 9.443455 8.635708 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250282 5.575902 7.023542 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377574 6.956357 10.033143 38 H 4.568981 12.464729 9.390110 8.838471 11.407137 39 H 2.663520 14.570511 11.726220 11.011575 13.108726 40 H 2.667009 13.134236 11.431811 10.255655 11.027631 41 H 4.587230 10.723891 8.990726 7.845963 8.912977 42 H 10.886416 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472469 10.382571 8.888082 43 H 3.386477 6.145431 7.774596 9.896383 9.167208 41 42 43 41 H 0.000000 42 H 6.529704 0.000000 43 H 6.794852 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429443777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076950776 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2067 690. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2924 546. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000061 -0.000000182 2 9 -0.000000921 0.000001084 0.000000353 3 9 0.000000478 -0.000000128 0.000000025 4 8 -0.000000821 -0.000000025 -0.000000202 5 1 -0.000000873 0.000000207 -0.000000077 6 7 -0.000001303 -0.000000496 -0.000000495 7 7 -0.000000421 -0.000000558 -0.000000345 8 7 -0.000000657 -0.000000545 -0.000000406 9 7 0.000000314 -0.000000023 0.000000084 10 7 0.000001888 0.000000173 0.000000447 11 6 -0.000000846 -0.000000539 -0.000000418 12 6 -0.000001060 -0.000000563 -0.000000491 13 6 -0.000000342 -0.000000580 -0.000000380 14 6 -0.000000377 -0.000000238 -0.000000117 15 6 -0.000000318 0.000000257 -0.000000018 16 6 -0.000000632 0.000000484 0.000000160 17 6 -0.000000531 0.000000829 0.000000287 18 6 -0.000000121 0.000000805 0.000000365 19 6 0.000000198 0.000000442 0.000000264 20 6 0.000000139 0.000000151 0.000000116 21 6 0.000000025 -0.000000110 -0.000000035 22 6 -0.000000030 -0.000000106 -0.000000093 23 6 -0.000000292 -0.000000056 -0.000000008 24 6 0.000000191 -0.000000001 -0.000000032 25 6 0.000000558 0.000000017 0.000000137 26 6 0.000000437 0.000000025 0.000000123 27 6 0.000000802 0.000000030 0.000000171 28 6 0.000001241 0.000000115 0.000000297 29 6 0.000001353 0.000000101 0.000000307 30 6 0.000001014 0.000000080 0.000000235 31 6 0.000001606 0.000000148 0.000000406 32 1 -0.000000823 -0.000000476 -0.000000388 33 1 -0.000001328 -0.000000557 -0.000000548 34 1 -0.000000975 0.000000514 0.000000039 35 1 -0.000000044 0.000001062 0.000000514 36 1 0.000000375 -0.000000152 0.000000002 37 1 -0.000000465 -0.000000007 -0.000000092 38 1 0.000000098 -0.000000016 0.000000009 39 1 0.000000703 0.000000058 0.000000168 40 1 0.000001714 0.000000142 0.000000411 41 1 0.000001095 0.000000067 0.000000249 42 1 0.000000008 -0.000000723 -0.000000342 43 1 -0.000000474 -0.000000830 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000015 Search for a local minimum. Step number 192 out of a maximum of 236 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 192 DE= 1.14D-11 DEPred=-5.03D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.59697707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00004 0.00004 -3.05946 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00004 0.00004 0.09466 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.300114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230122 5.329646 7.763647 2 9 0 -0.202199 7.355373 1.467772 3 9 0 3.056427 10.102784 4.835389 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058412 6 7 0 4.823078 6.250502 1.485234 7 7 0 4.793588 8.246660 2.542667 8 7 0 4.713247 7.233138 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055207 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270810 17 6 0 0.558523 8.047965 2.330412 18 6 0 0.530572 9.442692 2.312196 19 6 0 1.358809 10.109773 3.179682 20 6 0 2.142555 9.441792 4.068039 21 6 0 2.642663 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071197 6.442376 12.153585 27 6 0 0.701910 6.923082 13.395572 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718219 9.178823 12.516152 30 6 0 1.087093 8.688143 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130786 0.459509 33 1 0 4.647502 5.110848 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184750 9.941798 1.667764 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583594 4.618167 9.986169 38 1 0 1.213253 5.378389 12.028472 39 1 0 0.553344 6.244532 14.222634 40 1 0 0.579265 10.239667 12.664841 41 1 0 1.240741 9.359623 10.446698 42 1 0 4.764465 8.531447 5.012100 43 1 0 5.076206 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555284 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724764 7.069510 6.342644 6.259060 26 C 4.674701 10.800078 8.419959 7.289485 7.174673 27 C 6.049220 11.969825 9.430323 8.624889 8.502014 28 C 6.750805 12.172617 9.283896 9.111701 9.004501 29 C 6.299867 11.235606 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884046 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577371 6.049530 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836990 8.801003 7.132856 7.007043 39 H 6.735512 12.825416 10.453320 9.408152 9.270496 40 H 7.131293 11.588968 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533772 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412906 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569098 5.754418 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178161 10.536901 9.464314 4.064020 5.616910 39 H 13.433987 12.586096 11.606017 5.807212 3.477361 40 H 12.605831 11.144101 10.552584 4.838317 3.483999 41 H 10.139408 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063789 8.150899 7.278056 8.207490 27 C 12.719243 11.381329 9.383336 8.532275 9.396853 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208061 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434058 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460145 9.911738 8.189023 7.324066 8.347393 39 H 13.599876 12.176736 10.261510 9.419153 10.328400 40 H 12.340595 11.502796 9.173393 8.396888 8.898932 41 H 9.905712 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600302 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931501 9.966718 10.302771 9.698632 8.690244 27 C 10.150831 11.123116 11.367454 10.721518 9.768430 28 C 10.383599 11.254675 11.328239 10.592520 9.718877 29 C 9.442442 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740394 12.563290 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976644 10.080064 10.554176 10.035352 8.985730 39 H 11.031991 12.028190 12.332367 11.727560 10.764007 40 H 9.854997 10.564299 10.383390 9.518025 8.774137 41 H 7.452839 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819150 9.446574 34 H 8.922532 10.197906 10.571142 9.742734 8.401228 35 H 11.125457 12.142500 12.048392 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549971 7.267213 43 H 7.827239 9.079440 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250284 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464719 9.390097 8.838490 11.407164 39 H 2.663520 14.570504 11.726211 11.011591 13.108750 40 H 2.667009 13.134243 11.431821 10.255641 11.027608 41 H 4.587230 10.723899 8.990737 7.845944 8.912948 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943076 2.476325 42 H 2.679642 7.083295 8.472447 10.382555 8.888102 43 H 3.386476 6.145433 7.774569 9.896364 9.167230 41 42 43 41 H 0.000000 42 H 6.529729 0.000000 43 H 6.794879 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429347282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076854274 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000034 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2298 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2765 96. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000090 -0.000000122 2 9 -0.000000897 0.000001085 0.000000348 3 9 0.000000508 -0.000000146 0.000000046 4 8 -0.000000806 -0.000000126 -0.000000203 5 1 -0.000000884 0.000000212 -0.000000061 6 7 -0.000001213 -0.000000503 -0.000000495 7 7 -0.000000501 -0.000000562 -0.000000382 8 7 -0.000000631 -0.000000608 -0.000000423 9 7 0.000000330 -0.000000044 -0.000000003 10 7 0.000001893 0.000000175 0.000000461 11 6 -0.000000839 -0.000000480 -0.000000400 12 6 -0.000001166 -0.000000542 -0.000000486 13 6 -0.000000372 -0.000000618 -0.000000337 14 6 -0.000000339 -0.000000057 -0.000000192 15 6 -0.000000229 0.000000094 0.000000102 16 6 -0.000000631 0.000000525 0.000000092 17 6 -0.000000574 0.000000795 0.000000270 18 6 -0.000000117 0.000000799 0.000000378 19 6 0.000000209 0.000000509 0.000000257 20 6 0.000000121 0.000000184 0.000000096 21 6 -0.000000002 -0.000000145 -0.000000098 22 6 -0.000000064 -0.000000046 0.000000014 23 6 -0.000000273 -0.000000017 -0.000000117 24 6 0.000000205 -0.000000035 0.000000072 25 6 0.000000547 0.000000025 0.000000122 26 6 0.000000448 0.000000013 0.000000067 27 6 0.000000769 0.000000069 0.000000192 28 6 0.000001254 0.000000088 0.000000292 29 6 0.000001373 0.000000123 0.000000336 30 6 0.000001027 0.000000053 0.000000224 31 6 0.000001594 0.000000145 0.000000386 32 1 -0.000000817 -0.000000478 -0.000000398 33 1 -0.000001343 -0.000000562 -0.000000525 34 1 -0.000000986 0.000000502 0.000000065 35 1 -0.000000069 0.000001061 0.000000512 36 1 0.000000356 -0.000000127 0.000000010 37 1 -0.000000463 -0.000000007 -0.000000101 38 1 0.000000077 -0.000000021 0.000000008 39 1 0.000000692 0.000000049 0.000000162 40 1 0.000001726 0.000000144 0.000000409 41 1 0.000001110 0.000000077 0.000000253 42 1 0.000000008 -0.000000686 -0.000000340 43 1 -0.000000454 -0.000000826 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 193 out of a maximum of 236 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 193 DE= 2.41D-11 DEPred=-3.30D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.48486612D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08191 -0.00000 0.00000 -0.00005 -0.00005 0.08186 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09461 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.324609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355348 1.467775 3 9 0 3.056409 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848820 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604484 1.395130 12 6 0 4.718898 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825540 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292215 7.347450 3.270812 17 6 0 0.558517 8.047947 2.330413 18 6 0 0.530555 9.442673 2.312196 19 6 0 1.358789 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071143 6.442371 12.153571 27 6 0 0.701855 6.923079 13.395558 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718274 9.178828 12.516165 30 6 0 1.087149 8.688147 11.278274 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130797 0.459507 33 1 0 4.647516 5.110860 3.293012 34 1 0 1.282538 6.268984 3.235244 35 1 0 -0.184772 9.941773 1.667765 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583621 4.618165 9.986173 38 1 0 1.213151 5.378379 12.028448 39 1 0 0.553244 6.244525 14.222609 40 1 0 0.579363 10.239677 12.664864 41 1 0 1.240839 9.359631 10.446722 42 1 0 4.764458 8.531462 5.012097 43 1 0 5.076211 6.831569 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800054 8.419963 7.289485 7.174662 27 C 6.049221 11.969803 9.430325 8.624889 8.502005 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235625 8.081767 8.380196 8.300460 30 C 4.993850 9.984220 6.884040 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049534 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836948 8.801011 7.132857 7.007025 39 H 6.735512 12.825381 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941291 41 H 4.941494 9.312411 5.944383 6.565593 6.533787 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642996 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621121 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175008 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178176 10.536919 9.464335 4.064024 5.616909 39 H 13.433998 12.586109 11.606032 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736978 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150913 7.278058 8.207483 27 C 12.719250 11.381337 9.383348 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322269 13.208061 11.012203 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460160 9.911756 8.189049 7.324072 8.347382 39 H 13.599887 12.176749 10.261529 9.419156 10.328390 40 H 12.340583 11.502782 9.173371 8.396883 8.898940 41 H 9.905698 9.042241 6.747572 5.921355 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931487 9.966699 10.302752 9.698619 8.690238 27 C 10.150818 11.123098 11.367436 10.721506 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404619 8.571380 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740393 12.563288 12.574890 11.821204 10.999285 32 H 4.678246 4.772809 4.967123 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976619 10.080031 10.554145 10.035332 8.985722 39 H 11.031971 12.028161 12.332339 11.727542 10.763999 40 H 9.855017 10.564326 10.383416 9.518041 8.774143 41 H 7.452865 8.249882 8.165899 7.306607 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533886 10.819143 9.446565 34 H 8.922517 10.197893 10.571141 9.742745 8.401241 35 H 11.125433 12.142477 12.048388 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549954 7.267195 43 H 7.827260 9.079457 9.443455 8.635703 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377574 6.956357 10.033142 38 H 4.568980 12.464732 9.390115 8.838463 11.407126 39 H 2.663520 14.570514 11.726224 11.011569 13.108715 40 H 2.667009 13.134233 11.431808 10.255661 11.027639 41 H 4.587230 10.723887 8.990721 7.845971 8.912987 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472479 10.382578 8.888074 43 H 3.386477 6.145431 7.774607 9.896391 9.167200 41 42 43 41 H 0.000000 42 H 6.529694 0.000000 43 H 6.794841 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429380086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076887094 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000047 -0.000027 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1926 1810. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000055 -0.000000202 2 9 -0.000000926 0.000001083 0.000000351 3 9 0.000000438 -0.000000158 -0.000000009 4 8 -0.000000828 -0.000000034 -0.000000203 5 1 -0.000000864 0.000000217 -0.000000077 6 7 -0.000001307 -0.000000500 -0.000000485 7 7 -0.000000415 -0.000000552 -0.000000334 8 7 -0.000000662 -0.000000550 -0.000000404 9 7 0.000000305 -0.000000035 0.000000116 10 7 0.000001884 0.000000176 0.000000455 11 6 -0.000000848 -0.000000549 -0.000000426 12 6 -0.000001055 -0.000000559 -0.000000497 13 6 -0.000000316 -0.000000570 -0.000000395 14 6 -0.000000389 -0.000000294 -0.000000086 15 6 -0.000000326 0.000000338 -0.000000037 16 6 -0.000000647 0.000000463 0.000000149 17 6 -0.000000536 0.000000782 0.000000282 18 6 -0.000000129 0.000000813 0.000000349 19 6 0.000000250 0.000000437 0.000000326 20 6 0.000000172 0.000000188 0.000000133 21 6 0.000000024 -0.000000101 -0.000000008 22 6 -0.000000021 -0.000000117 -0.000000119 23 6 -0.000000297 -0.000000038 0.000000003 24 6 0.000000192 0.000000013 -0.000000033 25 6 0.000000562 0.000000020 0.000000123 26 6 0.000000438 0.000000029 0.000000130 27 6 0.000000808 0.000000024 0.000000166 28 6 0.000001241 0.000000119 0.000000293 29 6 0.000001354 0.000000094 0.000000289 30 6 0.000001007 0.000000082 0.000000244 31 6 0.000001608 0.000000147 0.000000406 32 1 -0.000000823 -0.000000474 -0.000000389 33 1 -0.000001328 -0.000000553 -0.000000551 34 1 -0.000000972 0.000000512 0.000000036 35 1 -0.000000058 0.000001074 0.000000498 36 1 0.000000379 -0.000000154 -0.000000003 37 1 -0.000000467 -0.000000010 -0.000000089 38 1 0.000000103 -0.000000017 0.000000008 39 1 0.000000705 0.000000058 0.000000169 40 1 0.000001712 0.000000140 0.000000411 41 1 0.000001092 0.000000063 0.000000252 42 1 0.000000004 -0.000000720 -0.000000340 43 1 -0.000000479 -0.000000829 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 194 out of a maximum of 236 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 194 DE= -3.91D-11 DEPred=-6.32D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.10090273D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05945 D80 0.08186 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09461 0.00000 0.00000 0.00006 0.00006 0.09467 D82 -3.04721 0.00000 0.00000 0.00006 0.00006 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.566411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202200 7.355375 1.467773 3 9 0 3.056429 10.102784 4.835389 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848806 5.714517 5.058412 6 7 0 4.823077 6.250502 1.485234 7 7 0 4.793589 8.246659 2.542668 8 7 0 4.713247 7.233137 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905143 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055206 2.782123 13 6 0 4.478857 7.502935 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056262 4.170714 16 6 0 1.292216 7.347463 3.270810 17 6 0 0.558524 8.047967 2.330412 18 6 0 0.530573 9.442693 2.312196 19 6 0 1.358811 10.109774 3.179682 20 6 0 2.142557 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764488 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071202 6.442377 12.153586 27 6 0 0.701915 6.923083 13.395574 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718214 9.178822 12.516151 30 6 0 1.087088 8.688142 11.278259 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130786 0.459509 33 1 0 4.647502 5.110847 3.293011 34 1 0 1.282531 6.268997 3.235241 35 1 0 -0.184748 9.941800 1.667764 36 1 0 2.662079 8.883321 6.635870 37 1 0 1.583591 4.618167 9.986169 38 1 0 1.213262 5.378390 12.028474 39 1 0 0.553352 6.244533 14.222636 40 1 0 0.579256 10.239666 12.664839 41 1 0 1.240733 9.359622 10.446696 42 1 0 4.764466 8.531446 5.012101 43 1 0 5.076206 6.831550 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800079 8.419959 7.289485 7.174673 27 C 6.049220 11.969826 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235603 8.081774 8.380195 8.300453 30 C 4.993849 9.984196 6.884046 6.999969 6.936077 31 C 8.173381 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836993 8.801003 7.132856 7.007044 39 H 6.735512 12.825419 10.453320 9.408152 9.270497 40 H 7.131293 11.588965 8.213124 9.008437 8.941279 41 H 4.941493 9.312364 5.944393 6.565592 6.533770 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621114 11.673869 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814249 10.111909 4.202460 3.503208 30 C 10.761182 9.499664 8.764423 2.821172 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178160 10.536899 9.464312 4.064019 5.616910 39 H 13.433986 12.586095 11.606016 5.807212 3.477361 40 H 12.605832 11.144103 10.552585 4.838317 3.483999 41 H 10.139409 8.736998 8.110060 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984422 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063789 8.150898 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971823 10.977873 8.723332 7.906396 8.531136 30 C 10.634784 9.607636 7.385553 6.537024 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460144 9.911737 8.189021 7.324065 8.347394 39 H 13.599875 12.176736 10.261509 9.419153 10.328400 40 H 12.340596 11.502797 9.173395 8.396888 8.898931 41 H 9.905713 9.042258 6.747602 5.921361 6.465526 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931502 9.966719 10.302772 9.698632 8.690245 27 C 10.150832 11.123117 11.367455 10.721518 9.768431 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442440 10.249566 10.209090 9.404610 8.571376 30 C 8.121498 8.986277 9.014951 8.226896 7.325931 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976645 10.080066 10.554178 10.035353 8.985730 39 H 11.031992 12.028191 12.332369 11.727561 10.764008 40 H 9.854995 10.564296 10.383388 9.518024 8.774136 41 H 7.452836 8.249843 8.165863 7.306584 6.442616 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668738 13.850003 12.820176 11.500742 33 H 9.647418 10.996073 11.533886 10.819151 9.446575 34 H 8.922533 10.197907 10.571142 9.742732 8.401227 35 H 11.125458 12.142501 12.048392 10.912606 9.775011 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453770 9.565325 8.549972 7.267214 43 H 7.827238 9.079439 9.443456 8.635722 7.310740 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960926 3.559168 0.000000 35 H 13.250284 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464718 9.390096 8.838492 11.407167 39 H 2.663520 14.570503 11.726210 11.011592 13.108752 40 H 2.667009 13.134244 11.431822 10.255639 11.027605 41 H 4.587230 10.723899 8.990738 7.845942 8.912944 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095056 4.776090 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472445 10.382553 8.888104 43 H 3.386475 6.145434 7.774566 9.896362 9.167233 41 42 43 41 H 0.000000 42 H 6.529732 0.000000 43 H 6.794883 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429504886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077011873 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000051 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2462. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1762 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2462. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2360 1597. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000098 -0.000000093 2 9 -0.000000891 0.000001086 0.000000347 3 9 0.000000529 -0.000000134 0.000000063 4 8 -0.000000796 -0.000000137 -0.000000202 5 1 -0.000000891 0.000000209 -0.000000059 6 7 -0.000001198 -0.000000501 -0.000000499 7 7 -0.000000515 -0.000000567 -0.000000397 8 7 -0.000000629 -0.000000625 -0.000000423 9 7 0.000000340 -0.000000048 -0.000000035 10 7 0.000001898 0.000000173 0.000000455 11 6 -0.000000835 -0.000000461 -0.000000399 12 6 -0.000001183 -0.000000539 -0.000000480 13 6 -0.000000386 -0.000000633 -0.000000322 14 6 -0.000000327 0.000000003 -0.000000218 15 6 -0.000000217 0.000000026 0.000000126 16 6 -0.000000618 0.000000545 0.000000091 17 6 -0.000000579 0.000000818 0.000000268 18 6 -0.000000113 0.000000791 0.000000390 19 6 0.000000181 0.000000531 0.000000218 20 6 0.000000104 0.000000168 0.000000092 21 6 -0.000000006 -0.000000159 -0.000000120 22 6 -0.000000074 -0.000000024 0.000000039 23 6 -0.000000267 -0.000000021 -0.000000144 24 6 0.000000203 -0.000000047 0.000000094 25 6 0.000000545 0.000000024 0.000000124 26 6 0.000000450 0.000000007 0.000000051 27 6 0.000000763 0.000000074 0.000000197 28 6 0.000001258 0.000000080 0.000000290 29 6 0.000001376 0.000000134 0.000000342 30 6 0.000001033 0.000000045 0.000000216 31 6 0.000001585 0.000000151 0.000000399 32 1 -0.000000815 -0.000000480 -0.000000399 33 1 -0.000001346 -0.000000564 -0.000000518 34 1 -0.000000989 0.000000502 0.000000071 35 1 -0.000000064 0.000001055 0.000000521 36 1 0.000000353 -0.000000124 0.000000012 37 1 -0.000000461 -0.000000004 -0.000000105 38 1 0.000000072 -0.000000019 0.000000010 39 1 0.000000689 0.000000046 0.000000163 40 1 0.000001727 0.000000148 0.000000410 41 1 0.000001113 0.000000081 0.000000253 42 1 0.000000009 -0.000000684 -0.000000341 43 1 -0.000000447 -0.000000826 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 Search for a local minimum. Step number 195 out of a maximum of 236 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 195 DE= 1.55D-11 DEPred=-7.57D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.04881899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00007 -0.00007 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00007 -0.00007 0.08184 D81 0.09467 -0.00000 0.00000 -0.00008 -0.00008 0.09459 D82 -3.04715 -0.00000 0.00000 -0.00007 -0.00007 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.163202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230145 5.329647 7.763651 2 9 0 -0.202202 7.355341 1.467776 3 9 0 3.056404 10.102786 4.835384 4 8 0 2.796166 5.892594 5.092506 5 1 0 1.848824 5.714508 5.058418 6 7 0 4.823089 6.250516 1.485234 7 7 0 4.793581 8.246675 2.542665 8 7 0 4.713247 7.233153 3.432938 9 7 0 1.924709 7.702226 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604486 1.395130 12 6 0 4.718901 6.055222 2.782123 13 6 0 4.478857 7.502951 4.825539 14 6 0 2.993712 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170714 16 6 0 1.292215 7.347447 3.270812 17 6 0 0.558515 8.047942 2.330414 18 6 0 0.530551 9.442668 2.312197 19 6 0 1.358783 10.109758 3.179680 20 6 0 2.142537 9.441785 4.068037 21 6 0 2.642662 7.810299 6.510543 22 6 0 2.259809 7.094263 7.630109 23 6 0 1.764509 5.490335 9.380837 24 6 0 1.654693 6.828315 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071128 6.442370 12.153567 27 6 0 0.701840 6.923078 13.395554 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718289 9.178830 12.516168 30 6 0 1.087164 8.688149 11.278277 31 6 0 0.141118 8.796496 14.864433 32 1 0 4.948567 8.130800 0.459506 33 1 0 4.647520 5.110863 3.293013 34 1 0 1.282540 6.268981 3.235245 35 1 0 -0.184778 9.941767 1.667766 36 1 0 2.662064 8.883324 6.635867 37 1 0 1.583628 4.618165 9.986174 38 1 0 1.213124 5.378376 12.028442 39 1 0 0.553217 6.244523 14.222602 40 1 0 0.579389 10.239680 12.664870 41 1 0 1.240865 9.359633 10.446728 42 1 0 4.764457 8.531465 5.012097 43 1 0 5.076212 6.831574 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153184 4.679872 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689670 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105823 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259057 26 C 4.674702 10.800047 8.419963 7.289485 7.174659 27 C 6.049221 11.969797 9.430326 8.624889 8.502003 28 C 6.750806 12.172614 9.283893 9.111701 9.004499 29 C 6.299868 11.235630 8.081766 8.380196 8.300462 30 C 4.993850 9.984226 6.884039 6.999970 6.936087 31 C 8.173382 13.478324 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577373 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103107 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055203 38 H 4.384649 10.836937 8.801013 7.132857 7.007020 39 H 6.735513 12.825372 10.453325 9.408152 9.270479 40 H 7.131295 11.589012 8.213111 9.008437 8.941294 41 H 4.941495 9.312422 5.944380 6.565594 6.533792 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939905 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164164 2.849306 4.616938 12.003986 16 C 4.105924 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245036 4.375070 6.593152 13.642995 18 C 5.412909 4.433615 4.861375 6.833115 13.613068 19 C 5.455851 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310497 10.463346 9.483657 3.708947 4.818798 27 C 12.621123 11.673880 10.744359 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128722 10.814236 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764407 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949476 4.088808 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868822 7.741070 14.256649 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688042 38 H 11.178180 10.536925 9.464341 4.064025 5.616909 39 H 13.434000 12.586112 11.606036 5.807214 3.477361 40 H 12.605819 11.144080 10.552561 4.838312 3.484000 41 H 10.139394 8.736973 8.110031 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694703 3.549090 2.561728 1.394291 17 C 4.425974 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579800 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465745 10.063801 8.150917 7.278059 8.207481 27 C 12.719251 11.381339 9.383351 8.532277 9.396844 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977862 8.723315 7.906392 8.531142 30 C 10.634774 9.607625 7.385533 6.537020 7.205317 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987079 6.583046 5.670556 6.774475 38 H 11.460164 9.911761 8.189056 7.324073 8.347379 39 H 13.599889 12.176753 10.261534 9.419157 10.328387 40 H 12.340579 11.502779 9.173366 8.396882 8.898942 41 H 9.905695 9.042236 6.747565 5.921353 6.465543 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975113 4.246235 2.979548 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381132 7.380229 26 C 8.931483 9.966693 10.302747 9.698616 8.690237 27 C 10.150815 11.123093 11.367431 10.721502 9.768423 28 C 10.383598 11.254673 11.328234 10.592516 9.718874 29 C 9.442456 10.249587 10.209108 9.404620 8.571380 30 C 8.121516 8.986300 9.014972 8.226909 7.325937 31 C 11.740392 12.563287 12.574889 11.821202 10.999284 32 H 4.678246 4.772810 4.967125 4.919570 4.755416 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976613 10.080022 10.554136 10.035327 8.985719 39 H 11.031965 12.028154 12.332331 11.727537 10.763996 40 H 9.855022 10.564333 10.383422 9.518044 8.774144 41 H 7.452872 8.249891 8.165908 7.306613 6.442629 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833638 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197180 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169787 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647431 10.996084 11.533886 10.819141 9.446563 34 H 8.922513 10.197889 10.571141 9.742748 8.401245 35 H 11.125427 12.142471 12.048386 10.912628 9.775036 36 H 6.239739 7.306053 7.292040 6.200284 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306961 9.453789 9.565324 8.549950 7.267190 43 H 7.827265 9.079462 9.443456 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250279 5.575905 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505786 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033141 38 H 4.568980 12.464736 9.390120 8.838456 11.407115 39 H 2.663520 14.570516 11.726228 11.011563 13.108706 40 H 2.667009 13.134230 11.431804 10.255667 11.027647 41 H 4.587230 10.723884 8.990717 7.845978 8.912997 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472487 10.382584 8.888066 43 H 3.386477 6.145431 7.774618 9.896399 9.167192 41 42 43 41 H 0.000000 42 H 6.529685 0.000000 43 H 6.794831 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367597 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429242398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076749415 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000063 -0.000036 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2050 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3414 2617. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000047 -0.000000198 2 9 -0.000000927 0.000001084 0.000000356 3 9 0.000000465 -0.000000130 0.000000015 4 8 -0.000000833 -0.000000004 -0.000000200 5 1 -0.000000867 0.000000210 -0.000000082 6 7 -0.000001322 -0.000000495 -0.000000483 7 7 -0.000000400 -0.000000548 -0.000000330 8 7 -0.000000666 -0.000000528 -0.000000398 9 7 0.000000301 -0.000000009 0.000000125 10 7 0.000001878 0.000000181 0.000000468 11 6 -0.000000850 -0.000000569 -0.000000422 12 6 -0.000001034 -0.000000569 -0.000000510 13 6 -0.000000327 -0.000000559 -0.000000399 14 6 -0.000000392 -0.000000321 -0.000000079 15 6 -0.000000334 0.000000332 -0.000000052 16 6 -0.000000644 0.000000458 0.000000168 17 6 -0.000000528 0.000000807 0.000000284 18 6 -0.000000133 0.000000803 0.000000345 19 6 0.000000223 0.000000445 0.000000300 20 6 0.000000157 0.000000149 0.000000124 21 6 0.000000034 -0.000000100 -0.000000009 22 6 -0.000000017 -0.000000139 -0.000000131 23 6 -0.000000296 -0.000000053 0.000000015 24 6 0.000000194 -0.000000008 -0.000000066 25 6 0.000000561 0.000000014 0.000000134 26 6 0.000000427 0.000000023 0.000000161 27 6 0.000000800 0.000000076 0.000000171 28 6 0.000001224 0.000000139 0.000000342 29 6 0.000001344 0.000000057 0.000000343 30 6 0.000001004 0.000000110 0.000000256 31 6 0.000001646 0.000000102 0.000000290 32 1 -0.000000825 -0.000000474 -0.000000385 33 1 -0.000001325 -0.000000554 -0.000000556 34 1 -0.000000969 0.000000517 0.000000032 35 1 -0.000000046 0.000001071 0.000000505 36 1 0.000000381 -0.000000153 -0.000000002 37 1 -0.000000467 0.000000001 -0.000000093 38 1 0.000000103 -0.000000016 0.000000003 39 1 0.000000706 0.000000062 0.000000152 40 1 0.000001718 0.000000128 0.000000401 41 1 0.000001095 0.000000062 0.000000245 42 1 0.000000006 -0.000000727 -0.000000341 43 1 -0.000000481 -0.000000830 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 Search for a local minimum. Step number 196 out of a maximum of 236 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 196 DE= -1.96D-11 DEPred=-1.16D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.94760100D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00005 0.00005 -3.05947 D80 0.08184 0.00000 0.00000 0.00005 0.00005 0.08189 D81 0.09459 0.00000 0.00000 0.00005 0.00005 0.09465 D82 -3.04723 0.00000 0.00000 0.00005 0.00005 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.727956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230126 5.329646 7.763647 2 9 0 -0.202201 7.355364 1.467775 3 9 0 3.056421 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848813 5.714514 5.058413 6 7 0 4.823080 6.250506 1.485234 7 7 0 4.793586 8.246664 2.542666 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604476 1.395131 12 6 0 4.718894 6.055211 2.782123 13 6 0 4.478858 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087088 8.056260 4.170714 16 6 0 1.292216 7.347458 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530566 9.442685 2.312197 19 6 0 1.358801 10.109769 3.179682 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764493 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071178 6.442375 12.153580 27 6 0 0.701891 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718238 9.178825 12.516156 30 6 0 1.087112 8.688144 11.278265 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130790 0.459507 33 1 0 4.647509 5.110852 3.293012 34 1 0 1.282535 6.268992 3.235242 35 1 0 -0.184758 9.941789 1.667766 36 1 0 2.662076 8.883321 6.635870 37 1 0 1.583600 4.618166 9.986170 38 1 0 1.213218 5.378385 12.028464 39 1 0 0.553309 6.244530 14.222625 40 1 0 0.579299 10.239671 12.664848 41 1 0 1.240774 9.359626 10.446706 42 1 0 4.764464 8.531452 5.012099 43 1 0 5.076209 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402283 4.153182 4.679868 7 N 6.506840 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295134 3.598164 2.868182 3.626759 9 N 2.595683 7.614722 4.747001 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290976 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599180 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428986 4.329052 24 C 2.555285 8.505832 6.071004 4.887392 4.827540 25 C 3.984971 9.724761 7.069510 6.342644 6.259060 26 C 4.674701 10.800068 8.419960 7.289486 7.174670 27 C 6.049220 11.969816 9.430324 8.624889 8.502012 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235611 8.081771 8.380196 8.300457 30 C 4.993849 9.984205 6.884043 6.999970 6.936081 31 C 8.173381 13.478323 10.525548 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087062 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016440 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123836 7.666864 5.200233 5.055205 38 H 4.384648 10.836974 8.801006 7.132857 7.007037 39 H 6.735512 12.825403 10.453321 9.408152 9.270492 40 H 7.131294 11.588979 8.213120 9.008437 8.941284 41 H 4.941494 9.312382 5.944389 6.565593 6.533778 42 H 4.923967 6.213950 2.327600 3.293065 4.054418 43 H 3.969373 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642995 18 C 5.412906 4.433613 4.861375 6.833115 13.613070 19 C 5.455849 3.959128 4.426221 6.114043 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863672 2.299955 7.750607 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289101 9.285017 8.389394 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814245 10.111905 4.202459 3.503208 30 C 10.761180 9.499660 8.764418 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223932 5.331305 5.868821 7.741071 14.256652 36 H 6.175006 4.658646 4.145981 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178166 10.536907 9.464322 4.064021 5.616910 39 H 13.433991 12.586100 11.606023 5.807213 3.477360 40 H 12.605828 11.144095 10.552578 4.838316 3.483999 41 H 10.139404 8.736990 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635061 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573288 1.390436 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719245 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971820 10.977870 8.723327 7.906394 8.531138 30 C 10.634781 9.607633 7.385547 6.537022 7.205311 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460150 9.911745 8.189032 7.324068 8.347389 39 H 13.599879 12.176741 10.261517 9.419154 10.328396 40 H 12.340590 11.502792 9.173386 8.396886 8.898934 41 H 9.905707 9.042251 6.747590 5.921358 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600300 7.965220 7.351657 6.274728 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931495 9.966710 10.302763 9.698626 8.690242 27 C 10.150826 11.123108 11.367447 10.721512 9.768427 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442445 10.249572 10.209095 9.404612 8.571377 30 C 8.121503 8.986283 9.014956 8.226899 7.325932 31 C 11.740392 12.563288 12.574891 11.821204 10.999285 32 H 4.678242 4.772804 4.967119 4.919566 4.755413 33 H 4.032479 5.125721 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451323 9.125498 8.748515 7.655327 38 H 8.976634 10.080051 10.554164 10.035344 8.985726 39 H 11.031983 12.028179 12.332356 11.727552 10.764004 40 H 9.855003 10.564307 10.383398 9.518029 8.774138 41 H 7.452847 8.249857 8.165876 7.306592 6.442619 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746657 7.322654 8.772073 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930715 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577477 5.319552 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647423 10.996077 11.533887 10.819149 9.446572 34 H 8.922527 10.197901 10.571141 9.742737 8.401232 35 H 11.125447 12.142491 12.048389 10.912612 9.775018 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267207 43 H 7.827247 9.079447 9.443456 8.635715 7.310732 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575898 7.023545 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583056 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464723 9.390105 8.838481 11.407149 39 H 2.663520 14.570507 11.726216 11.011583 13.108736 40 H 2.667009 13.134239 11.431817 10.255648 11.027617 41 H 4.587230 10.723894 8.990732 7.845953 8.912960 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449496 0.000000 40 H 6.521214 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472459 10.382563 8.888093 43 H 3.386475 6.145435 7.774583 9.896374 9.167220 41 42 43 41 H 0.000000 42 H 6.529717 0.000000 43 H 6.794867 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429500260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077007259 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000025 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2861. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2290 1624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2861. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 999. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000088 -0.000000117 2 9 -0.000000897 0.000001086 0.000000344 3 9 0.000000470 -0.000000179 0.000000013 4 8 -0.000000807 -0.000000152 -0.000000204 5 1 -0.000000877 0.000000223 -0.000000059 6 7 -0.000001204 -0.000000506 -0.000000488 7 7 -0.000000508 -0.000000557 -0.000000381 8 7 -0.000000634 -0.000000633 -0.000000422 9 7 0.000000330 -0.000000059 0.000000001 10 7 0.000001891 0.000000179 0.000000470 11 6 -0.000000838 -0.000000474 -0.000000408 12 6 -0.000001179 -0.000000534 -0.000000484 13 6 -0.000000353 -0.000000622 -0.000000340 14 6 -0.000000343 -0.000000065 -0.000000178 15 6 -0.000000225 0.000000129 0.000000104 16 6 -0.000000638 0.000000519 0.000000074 17 6 -0.000000588 0.000000751 0.000000262 18 6 -0.000000122 0.000000798 0.000000368 19 6 0.000000249 0.000000533 0.000000298 20 6 0.000000158 0.000000218 0.000000121 21 6 -0.000000009 -0.000000143 -0.000000086 22 6 -0.000000062 -0.000000043 0.000000005 23 6 -0.000000272 0.000000002 -0.000000135 24 6 0.000000202 -0.000000034 0.000000098 25 6 0.000000551 0.000000031 0.000000103 26 6 0.000000450 0.000000010 0.000000068 27 6 0.000000768 0.000000087 0.000000196 28 6 0.000001255 0.000000088 0.000000295 29 6 0.000001372 0.000000112 0.000000337 30 6 0.000001021 0.000000054 0.000000232 31 6 0.000001599 0.000000136 0.000000363 32 1 -0.000000815 -0.000000478 -0.000000400 33 1 -0.000001346 -0.000000559 -0.000000522 34 1 -0.000000987 0.000000499 0.000000068 35 1 -0.000000083 0.000001072 0.000000500 36 1 0.000000356 -0.000000128 0.000000006 37 1 -0.000000465 -0.000000010 -0.000000100 38 1 0.000000079 -0.000000022 0.000000008 39 1 0.000000695 0.000000047 0.000000158 40 1 0.000001725 0.000000141 0.000000405 41 1 0.000001108 0.000000075 0.000000255 42 1 0.000000004 -0.000000680 -0.000000339 43 1 -0.000000454 -0.000000824 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000016 Search for a local minimum. Step number 197 out of a maximum of 236 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 197 DE= 1.73D-11 DEPred=-5.73D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.10134447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00004 -0.00004 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00004 -0.00004 0.08185 D81 0.09465 -0.00000 0.00000 -0.00004 -0.00004 0.09460 D82 -3.04718 -0.00000 0.00000 -0.00004 -0.00004 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.762563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355345 1.467777 3 9 0 3.056408 10.102786 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848822 5.714509 5.058417 6 7 0 4.823087 6.250515 1.485234 7 7 0 4.793581 8.246673 2.542665 8 7 0 4.713247 7.233151 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604485 1.395130 12 6 0 4.718900 6.055220 2.782123 13 6 0 4.478857 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047944 2.330414 18 6 0 0.530553 9.442671 2.312197 19 6 0 1.358787 10.109760 3.179680 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642663 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764506 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071137 6.442371 12.153570 27 6 0 0.701849 6.923078 13.395557 28 6 0 0.522757 8.296411 13.582287 29 6 0 0.718280 9.178829 12.516166 30 6 0 1.087154 8.688148 11.278275 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948566 8.130798 0.459506 33 1 0 4.647518 5.110861 3.293012 34 1 0 1.282539 6.268982 3.235245 35 1 0 -0.184774 9.941770 1.667766 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583622 4.618165 9.986173 38 1 0 1.213140 5.378378 12.028446 39 1 0 0.553234 6.244524 14.222606 40 1 0 0.579373 10.239678 12.664866 41 1 0 1.240848 9.359632 10.446724 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076212 6.831571 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212064 10 N 9.328707 14.554877 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256908 4.833482 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364372 6.603397 4.428985 4.329050 24 C 2.555285 8.505831 6.071005 4.887392 4.827538 25 C 3.984971 9.724760 7.069510 6.342644 6.259058 26 C 4.674702 10.800050 8.419963 7.289485 7.174661 27 C 6.049221 11.969800 9.430326 8.624889 8.502004 28 C 6.750806 12.172614 9.283894 9.111701 9.004499 29 C 6.299868 11.235626 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305502 5.159196 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123837 7.666863 5.200232 5.055203 38 H 4.384649 10.836943 8.801011 7.132857 7.007023 39 H 6.735512 12.825376 10.453325 9.408152 9.270481 40 H 7.131294 11.589005 8.213113 9.008437 8.941293 41 H 4.941495 9.312415 5.944382 6.565593 6.533789 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593151 13.642994 18 C 5.412908 4.433614 4.861375 6.833115 13.613068 19 C 5.455850 3.959128 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463345 9.483655 3.708947 4.818798 27 C 12.621122 11.673878 10.744358 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814237 10.111897 4.202457 3.503208 30 C 10.761175 9.499652 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741070 14.256649 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242547 8.881201 7.718653 3.332259 7.688041 38 H 11.178177 10.536921 9.464337 4.064024 5.616909 39 H 13.433999 12.586110 11.606034 5.807214 3.477360 40 H 12.605820 11.144083 10.552564 4.838313 3.483999 41 H 10.139396 8.736976 8.110035 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730810 25 C 10.335723 9.076474 7.034698 6.144088 6.998100 26 C 11.465744 10.063800 8.150915 7.278059 8.207482 27 C 12.719250 11.381338 9.383349 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723317 7.906392 8.531141 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240323 3.472691 3.777322 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460162 9.911758 8.189052 7.324072 8.347380 39 H 13.599888 12.176751 10.261531 9.419157 10.328388 40 H 12.340581 11.502781 9.173369 8.396883 8.898941 41 H 9.905697 9.042239 6.747569 5.921354 6.465541 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192024 7.743257 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381132 7.380229 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150816 11.123095 11.367434 10.721504 9.768423 28 C 10.383598 11.254672 11.328234 10.592516 9.718874 29 C 9.442453 10.249584 10.209106 9.404619 8.571380 30 C 8.121513 8.986297 9.014969 8.226907 7.325936 31 C 11.740392 12.563287 12.574889 11.821203 10.999284 32 H 4.678245 4.772809 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254652 8.451324 9.125498 8.748515 7.655327 38 H 8.976616 10.080027 10.554141 10.035330 8.985720 39 H 11.031968 12.028158 12.332335 11.727539 10.763997 40 H 9.855018 10.564328 10.383417 9.518042 8.774143 41 H 7.452867 8.249884 8.165902 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772073 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824494 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500735 33 H 9.647429 10.996083 11.533887 10.819143 9.446565 34 H 8.922515 10.197891 10.571141 9.742746 8.401242 35 H 11.125430 12.142474 12.048387 10.912625 9.775032 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306958 9.453787 9.565324 8.549953 7.267193 43 H 7.827262 9.079459 9.443456 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955299 4.960931 3.559167 0.000000 35 H 13.250279 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956356 10.033140 38 H 4.568980 12.464734 9.390118 8.838460 11.407121 39 H 2.663520 14.570514 11.726226 11.011566 13.108711 40 H 2.667009 13.134231 11.431807 10.255663 11.027642 41 H 4.587230 10.723886 8.990720 7.845973 8.912990 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521206 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472482 10.382580 8.888071 43 H 3.386477 6.145433 7.774612 9.896395 9.167198 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794838 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429597482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077104489 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2409 2021. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2566 1757. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000057 -0.000000182 2 9 -0.000000922 0.000001085 0.000000350 3 9 0.000000439 -0.000000160 -0.000000009 4 8 -0.000000822 -0.000000044 -0.000000202 5 1 -0.000000866 0.000000217 -0.000000076 6 7 -0.000001299 -0.000000498 -0.000000488 7 7 -0.000000423 -0.000000553 -0.000000342 8 7 -0.000000662 -0.000000565 -0.000000404 9 7 0.000000312 -0.000000037 0.000000094 10 7 0.000001885 0.000000176 0.000000456 11 6 -0.000000845 -0.000000537 -0.000000427 12 6 -0.000001066 -0.000000556 -0.000000490 13 6 -0.000000320 -0.000000581 -0.000000386 14 6 -0.000000383 -0.000000258 -0.000000098 15 6 -0.000000320 0.000000302 -0.000000024 16 6 -0.000000639 0.000000476 0.000000147 17 6 -0.000000541 0.000000788 0.000000280 18 6 -0.000000126 0.000000804 0.000000354 19 6 0.000000237 0.000000462 0.000000306 20 6 0.000000177 0.000000183 0.000000142 21 6 0.000000020 -0.000000107 -0.000000019 22 6 -0.000000025 -0.000000106 -0.000000109 23 6 -0.000000292 -0.000000040 -0.000000019 24 6 0.000000188 0.000000004 -0.000000013 25 6 0.000000562 0.000000022 0.000000120 26 6 0.000000439 0.000000024 0.000000127 27 6 0.000000804 0.000000043 0.000000173 28 6 0.000001241 0.000000117 0.000000300 29 6 0.000001351 0.000000090 0.000000304 30 6 0.000001007 0.000000082 0.000000244 31 6 0.000001610 0.000000140 0.000000387 32 1 -0.000000822 -0.000000475 -0.000000390 33 1 -0.000001331 -0.000000555 -0.000000547 34 1 -0.000000975 0.000000512 0.000000040 35 1 -0.000000056 0.000001073 0.000000502 36 1 0.000000377 -0.000000154 -0.000000002 37 1 -0.000000466 -0.000000010 -0.000000091 38 1 0.000000101 -0.000000017 0.000000009 39 1 0.000000706 0.000000056 0.000000165 40 1 0.000001713 0.000000139 0.000000407 41 1 0.000001092 0.000000064 0.000000251 42 1 0.000000004 -0.000000719 -0.000000341 43 1 -0.000000476 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 198 out of a maximum of 236 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 198 DE= 0.00D+00 DEPred=-3.76D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.22895671D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05946 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09460 0.00000 0.00000 0.00006 0.00006 0.09466 D82 -3.04722 0.00000 0.00000 0.00006 0.00006 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.182007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230121 5.329646 7.763646 2 9 0 -0.202200 7.355372 1.467773 3 9 0 3.056427 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092503 5 1 0 1.848808 5.714516 5.058412 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246661 2.542667 8 7 0 4.713247 7.233138 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604473 1.395131 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502936 4.825540 14 6 0 2.993711 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347462 3.270811 17 6 0 0.558523 8.047964 2.330413 18 6 0 0.530571 9.442691 2.312197 19 6 0 1.358808 10.109772 3.179682 20 6 0 2.142555 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071195 6.442376 12.153584 27 6 0 0.701908 6.923082 13.395572 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718221 9.178823 12.516153 30 6 0 1.087095 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948570 8.130787 0.459508 33 1 0 4.647504 5.110849 3.293011 34 1 0 1.282532 6.268996 3.235241 35 1 0 -0.184751 9.941797 1.667765 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583593 4.618167 9.986169 38 1 0 1.213249 5.378388 12.028471 39 1 0 0.553340 6.244532 14.222633 40 1 0 0.579268 10.239667 12.664842 41 1 0 1.240744 9.359623 10.446699 42 1 0 4.764466 8.531448 5.012100 43 1 0 5.076207 6.831552 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827541 25 C 3.984971 9.724762 7.069510 6.342644 6.259060 26 C 4.674701 10.800076 8.419960 7.289485 7.174672 27 C 6.049220 11.969823 9.430323 8.624889 8.502014 28 C 6.750805 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235605 8.081773 8.380195 8.300454 30 C 4.993849 9.984199 6.884045 6.999969 6.936078 31 C 8.173380 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055206 38 H 4.384648 10.836988 8.801003 7.132856 7.007042 39 H 6.735512 12.825414 10.453320 9.408152 9.270496 40 H 7.131293 11.588968 8.213123 9.008437 8.941280 41 H 4.941493 9.312369 5.944392 6.565592 6.533773 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412905 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814248 10.111908 4.202459 3.503208 30 C 10.761182 9.499663 8.764422 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256654 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178162 10.536901 9.464315 4.064020 5.616910 39 H 13.433988 12.586096 11.606018 5.807212 3.477360 40 H 12.605831 11.144101 10.552583 4.838317 3.483999 41 H 10.139408 8.736996 8.110058 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150900 7.278056 8.207490 27 C 12.719243 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971822 10.977872 8.723331 7.906395 8.531137 30 C 10.634783 9.607635 7.385551 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460145 9.911739 8.189024 7.324066 8.347392 39 H 13.599876 12.176737 10.261511 9.419153 10.328399 40 H 12.340594 11.502796 9.173393 8.396888 8.898932 41 H 9.905711 9.042256 6.747599 5.921360 6.465527 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698631 8.690244 27 C 10.150830 11.123114 11.367453 10.721517 9.768430 28 C 10.383599 11.254674 11.328238 10.592520 9.718877 29 C 9.442441 10.249568 10.209092 9.404611 8.571377 30 C 8.121500 8.986279 9.014952 8.226897 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678241 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451324 9.125499 8.748515 7.655328 38 H 8.976642 10.080062 10.554174 10.035350 8.985729 39 H 11.031990 12.028188 12.332365 11.727558 10.764007 40 H 9.854997 10.564299 10.383390 9.518025 8.774137 41 H 7.452839 8.249847 8.165866 7.306586 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999174 7.045128 9.116275 8.855916 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833096 3.577477 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647420 10.996074 11.533887 10.819151 9.446574 34 H 8.922531 10.197905 10.571142 9.742734 8.401228 35 H 11.125455 12.142498 12.048391 10.912608 9.775013 36 H 6.239734 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306940 9.453772 9.565325 8.549970 7.267212 43 H 7.827240 9.079441 9.443456 8.635720 7.310738 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583055 10.696674 7.377577 6.956357 10.033141 38 H 4.568981 12.464719 9.390099 8.838489 11.407162 39 H 2.663520 14.570504 11.726212 11.011589 13.108747 40 H 2.667009 13.134243 11.431821 10.255641 11.027609 41 H 4.587230 10.723898 8.990737 7.845945 8.912948 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472449 10.382556 8.888101 43 H 3.386475 6.145435 7.774571 9.896365 9.167229 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794878 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429565822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077072812 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2904 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2124 382. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000094 -0.000000096 2 9 -0.000000891 0.000001087 0.000000346 3 9 0.000000513 -0.000000147 0.000000050 4 8 -0.000000799 -0.000000142 -0.000000202 5 1 -0.000000888 0.000000212 -0.000000059 6 7 -0.000001200 -0.000000503 -0.000000499 7 7 -0.000000514 -0.000000564 -0.000000394 8 7 -0.000000629 -0.000000628 -0.000000424 9 7 0.000000340 -0.000000046 -0.000000033 10 7 0.000001895 0.000000175 0.000000462 11 6 -0.000000835 -0.000000463 -0.000000400 12 6 -0.000001184 -0.000000538 -0.000000478 13 6 -0.000000380 -0.000000633 -0.000000324 14 6 -0.000000330 -0.000000006 -0.000000210 15 6 -0.000000217 0.000000042 0.000000124 16 6 -0.000000622 0.000000542 0.000000086 17 6 -0.000000582 0.000000801 0.000000267 18 6 -0.000000113 0.000000789 0.000000385 19 6 0.000000193 0.000000538 0.000000233 20 6 0.000000123 0.000000179 0.000000104 21 6 -0.000000008 -0.000000153 -0.000000115 22 6 -0.000000071 -0.000000031 0.000000032 23 6 -0.000000267 -0.000000018 -0.000000146 24 6 0.000000201 -0.000000048 0.000000099 25 6 0.000000547 0.000000027 0.000000119 26 6 0.000000449 0.000000007 0.000000061 27 6 0.000000762 0.000000094 0.000000201 28 6 0.000001255 0.000000084 0.000000300 29 6 0.000001371 0.000000120 0.000000355 30 6 0.000001029 0.000000052 0.000000223 31 6 0.000001597 0.000000137 0.000000363 32 1 -0.000000815 -0.000000480 -0.000000399 33 1 -0.000001346 -0.000000563 -0.000000519 34 1 -0.000000989 0.000000501 0.000000071 35 1 -0.000000068 0.000001060 0.000000516 36 1 0.000000353 -0.000000125 0.000000012 37 1 -0.000000461 -0.000000007 -0.000000104 38 1 0.000000074 -0.000000021 0.000000009 39 1 0.000000692 0.000000047 0.000000158 40 1 0.000001727 0.000000143 0.000000406 41 1 0.000001111 0.000000080 0.000000251 42 1 0.000000008 -0.000000683 -0.000000341 43 1 -0.000000449 -0.000000825 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 199 out of a maximum of 236 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 199 DE= -1.64D-11 DEPred=-7.18D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.04960586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00006 -0.00006 -3.05952 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09466 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04716 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.577594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230143 5.329647 7.763651 2 9 0 -0.202202 7.355343 1.467776 3 9 0 3.056406 10.102786 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058418 6 7 0 4.823088 6.250515 1.485234 7 7 0 4.793581 8.246674 2.542665 8 7 0 4.713247 7.233152 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604486 1.395130 12 6 0 4.718900 6.055221 2.782123 13 6 0 4.478857 7.502950 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056255 4.170714 16 6 0 1.292215 7.347448 3.270812 17 6 0 0.558516 8.047943 2.330414 18 6 0 0.530552 9.442669 2.312197 19 6 0 1.358785 10.109759 3.179680 20 6 0 2.142538 9.441785 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266121 7.316117 11.080968 26 6 0 1.071132 6.442370 12.153568 27 6 0 0.701844 6.923078 13.395555 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718285 9.178829 12.516167 30 6 0 1.087159 8.688148 11.278276 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948567 8.130799 0.459506 33 1 0 4.647519 5.110862 3.293013 34 1 0 1.282540 6.268981 3.235245 35 1 0 -0.184776 9.941768 1.667765 36 1 0 2.662066 8.883324 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213131 5.378377 12.028444 39 1 0 0.553225 6.244523 14.222604 40 1 0 0.579382 10.239679 12.664868 41 1 0 1.240857 9.359633 10.446727 42 1 0 4.764457 8.531464 5.012097 43 1 0 5.076212 6.831572 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554878 11.565236 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800049 8.419963 7.289485 7.174660 27 C 6.049221 11.969798 9.430326 8.624889 8.502004 28 C 6.750806 12.172614 9.283893 9.111701 9.004499 29 C 6.299868 11.235629 8.081766 8.380196 8.300462 30 C 4.993850 9.984224 6.884039 6.999970 6.936087 31 C 8.173382 13.478323 10.525546 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055203 38 H 4.384649 10.836940 8.801012 7.132857 7.007021 39 H 6.735512 12.825374 10.453325 9.408152 9.270480 40 H 7.131295 11.589009 8.213112 9.008437 8.941294 41 H 4.941495 9.312419 5.944381 6.565594 6.533791 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105924 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433615 4.861375 6.833115 13.613068 19 C 5.455850 3.959129 4.426220 6.114042 12.849002 20 C 4.903103 3.283760 3.448182 5.019283 12.063049 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621123 11.673879 10.744359 4.846359 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128723 10.814236 10.111896 4.202457 3.503208 30 C 10.761175 9.499651 8.764408 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223935 5.331307 5.868822 7.741070 14.256650 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688041 38 H 11.178179 10.536923 9.464339 4.064025 5.616909 39 H 13.434000 12.586111 11.606035 5.807214 3.477360 40 H 12.605819 11.144081 10.552563 4.838313 3.483999 41 H 10.139395 8.736974 8.110033 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040524 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793664 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971814 10.977863 8.723316 7.906392 8.531142 30 C 10.634775 9.607625 7.385534 6.537020 7.205316 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568182 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460163 9.911759 8.189054 7.324073 8.347380 39 H 13.599889 12.176752 10.261532 9.419157 10.328388 40 H 12.340580 11.502780 9.173367 8.396882 8.898942 41 H 9.905696 9.042238 6.747567 5.921354 6.465542 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472561 5.647182 6.065107 5.450815 4.267665 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351656 6.274728 25 C 7.810262 8.809567 9.052880 8.381133 7.380229 26 C 8.931484 9.966695 10.302748 9.698616 8.690237 27 C 10.150815 11.123094 11.367432 10.721503 9.768423 28 C 10.383598 11.254673 11.328235 10.592516 9.718874 29 C 9.442455 10.249586 10.209107 9.404620 8.571380 30 C 8.121515 8.986299 9.014971 8.226908 7.325936 31 C 11.740392 12.563287 12.574889 11.821202 10.999284 32 H 4.678246 4.772810 4.967124 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748515 7.655328 38 H 8.976614 10.080024 10.554139 10.035328 8.985720 39 H 11.031967 12.028156 12.332333 11.727538 10.763997 40 H 9.855020 10.564331 10.383420 9.518043 8.774144 41 H 7.452870 8.249888 8.165905 7.306611 6.442628 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116273 8.855913 9.879652 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647430 10.996083 11.533886 10.819142 9.446564 34 H 8.922514 10.197890 10.571141 9.742748 8.401244 35 H 11.125428 12.142473 12.048387 10.912627 9.775034 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286713 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863347 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565324 8.549951 7.267192 43 H 7.827264 9.079460 9.443456 8.635700 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250279 5.575904 7.023543 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822959 37 H 6.583060 10.696674 7.377574 6.956356 10.033141 38 H 4.568980 12.464735 9.390119 8.838458 11.407118 39 H 2.663520 14.570515 11.726227 11.011565 13.108708 40 H 2.667009 13.134231 11.431805 10.255665 11.027645 41 H 4.587230 10.723885 8.990718 7.845976 8.912994 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472485 10.382582 8.888069 43 H 3.386477 6.145432 7.774615 9.896397 9.167194 41 42 43 41 H 0.000000 42 H 6.529687 0.000000 43 H 6.794834 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429431508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076938521 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000054 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1709 537. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000049 -0.000000213 2 9 -0.000000928 0.000001084 0.000000351 3 9 0.000000417 -0.000000171 -0.000000026 4 8 -0.000000833 -0.000000033 -0.000000204 5 1 -0.000000859 0.000000220 -0.000000078 6 7 -0.000001315 -0.000000501 -0.000000484 7 7 -0.000000408 -0.000000547 -0.000000327 8 7 -0.000000664 -0.000000548 -0.000000404 9 7 0.000000302 -0.000000033 0.000000127 10 7 0.000001881 0.000000178 0.000000462 11 6 -0.000000849 -0.000000557 -0.000000428 12 6 -0.000001048 -0.000000560 -0.000000496 13 6 -0.000000306 -0.000000566 -0.000000402 14 6 -0.000000396 -0.000000322 -0.000000070 15 6 -0.000000333 0.000000373 -0.000000050 16 6 -0.000000653 0.000000455 0.000000149 17 6 -0.000000536 0.000000764 0.000000283 18 6 -0.000000130 0.000000812 0.000000341 19 6 0.000000266 0.000000439 0.000000346 20 6 0.000000195 0.000000200 0.000000147 21 6 0.000000025 -0.000000091 0.000000004 22 6 -0.000000015 -0.000000129 -0.000000135 23 6 -0.000000299 -0.000000036 0.000000010 24 6 0.000000190 0.000000016 -0.000000037 25 6 0.000000564 0.000000022 0.000000118 26 6 0.000000436 0.000000029 0.000000145 27 6 0.000000810 0.000000039 0.000000168 28 6 0.000001236 0.000000126 0.000000303 29 6 0.000001348 0.000000078 0.000000298 30 6 0.000001001 0.000000091 0.000000252 31 6 0.000001619 0.000000134 0.000000373 32 1 -0.000000824 -0.000000473 -0.000000388 33 1 -0.000001326 -0.000000552 -0.000000555 34 1 -0.000000971 0.000000512 0.000000034 35 1 -0.000000061 0.000001079 0.000000493 36 1 0.000000380 -0.000000158 -0.000000005 37 1 -0.000000468 -0.000000013 -0.000000086 38 1 0.000000107 -0.000000019 0.000000006 39 1 0.000000709 0.000000059 0.000000164 40 1 0.000001711 0.000000134 0.000000406 41 1 0.000001089 0.000000060 0.000000251 42 1 0.000000003 -0.000000722 -0.000000340 43 1 -0.000000484 -0.000000828 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000023 Search for a local minimum. Step number 200 out of a maximum of 236 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 200 DE= 4.59D-11 DEPred=-8.58D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.18456362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05952 0.00000 0.00000 0.00008 0.00008 -3.05944 D80 0.08185 0.00000 0.00000 0.00008 0.00008 0.08192 D81 0.09460 0.00000 0.00000 0.00008 0.00008 0.09468 D82 -3.04722 0.00000 0.00000 0.00008 0.00008 -3.04714 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.314509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230117 5.329646 7.763646 2 9 0 -0.202199 7.355379 1.467773 3 9 0 3.056432 10.102783 4.835389 4 8 0 2.796149 5.892593 5.092503 5 1 0 1.848805 5.714518 5.058411 6 7 0 4.823076 6.250500 1.485234 7 7 0 4.793589 8.246657 2.542668 8 7 0 4.713247 7.233135 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861751 7.604470 1.395132 12 6 0 4.718888 6.055205 2.782123 13 6 0 4.478857 7.502933 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347465 3.270810 17 6 0 0.558525 8.047969 2.330412 18 6 0 0.530576 9.442696 2.312196 19 6 0 1.358814 10.109776 3.179682 20 6 0 2.142559 9.441793 4.068040 21 6 0 2.642665 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764485 5.490336 9.380833 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071210 6.442377 12.153588 27 6 0 0.701924 6.923084 13.395576 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718205 9.178821 12.516149 30 6 0 1.087079 8.688142 11.278257 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130784 0.459509 33 1 0 4.647500 5.110845 3.293011 34 1 0 1.282530 6.268999 3.235240 35 1 0 -0.184745 9.941804 1.667764 36 1 0 2.662081 8.883320 6.635871 37 1 0 1.583586 4.618168 9.986168 38 1 0 1.213278 5.378391 12.028478 39 1 0 0.553368 6.244534 14.222640 40 1 0 0.579241 10.239665 12.664835 41 1 0 1.240717 9.359621 10.446692 42 1 0 4.764468 8.531444 5.012101 43 1 0 5.076205 6.831547 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627359 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212067 10 N 9.328705 14.554879 11.565241 11.689669 11.570506 11 C 7.256603 5.070593 4.619104 4.568127 5.105818 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670429 22 C 1.769911 6.641084 4.182854 2.858516 2.947242 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800083 8.419959 7.289485 7.174675 27 C 6.049220 11.969829 9.430323 8.624889 8.502016 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235600 8.081775 8.380195 8.300452 30 C 4.993849 9.984193 6.884047 6.999969 6.936076 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697555 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103110 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.837000 8.801001 7.132856 7.007047 39 H 6.735512 12.825424 10.453319 9.408152 9.270500 40 H 7.131293 11.588959 8.213126 9.008437 8.941277 41 H 4.941493 9.312357 5.944395 6.565592 6.533768 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237711 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433611 4.861375 6.833117 13.613073 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903101 3.283759 3.448182 5.019284 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374357 26 C 11.310485 10.463332 9.483640 3.708944 4.818798 27 C 12.621113 11.673868 10.744346 4.846357 3.499171 28 C 13.000661 11.837048 11.031773 5.046300 2.586861 29 C 12.128731 10.814251 10.111911 4.202460 3.503208 30 C 10.761183 9.499666 8.764425 2.821173 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949471 4.088805 3.569098 5.754418 13.085426 35 H 6.223930 5.331303 5.868821 7.741073 14.256656 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718655 3.332259 7.688035 38 H 11.178158 10.536896 9.464309 4.064019 5.616910 39 H 13.433985 12.586092 11.606014 5.807212 3.477360 40 H 12.605834 11.144105 10.552588 4.838317 3.483999 41 H 10.139411 8.737002 8.110064 2.453996 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425968 4.635060 4.678861 3.828764 2.392340 18 C 4.793658 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232516 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671777 4.726471 5.816649 24 C 8.984422 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465733 10.063787 8.150896 7.278055 8.207492 27 C 12.719241 11.381327 9.383334 8.532274 9.396854 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977874 8.723334 7.906396 8.531135 30 C 10.634785 9.607637 7.385555 6.537024 7.205308 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240318 3.472691 3.777321 2.786058 2.171806 35 H 5.568175 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460141 9.911734 8.189016 7.324064 8.347395 39 H 13.599873 12.176733 10.261506 9.419152 10.328402 40 H 12.340598 11.502799 9.173399 8.396889 8.898930 41 H 9.905715 9.042260 6.747606 5.921362 6.465524 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065109 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381136 7.380231 26 C 8.931504 9.966722 10.302775 9.698634 8.690246 27 C 10.150834 11.123119 11.367458 10.721520 9.768432 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442438 10.249564 10.209088 9.404609 8.571376 30 C 8.121496 8.986274 9.014948 8.226895 7.325931 31 C 11.740393 12.563290 12.574893 11.821207 10.999287 32 H 4.678241 4.772802 4.967116 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976649 10.080071 10.554183 10.035356 8.985732 39 H 11.031995 12.028196 12.332373 11.727564 10.764009 40 H 9.854991 10.564292 10.383384 9.518021 8.774136 41 H 7.452832 8.249838 8.165857 7.306580 6.442614 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544072 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091321 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605745 5.683722 4.215656 32 H 6.483436 7.727958 9.833636 9.944387 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866934 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879658 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197169 4.835813 2.706730 2.735116 2.157626 39 H 8.142063 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169792 5.894539 4.613053 3.395227 41 H 4.456359 3.755468 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435277 13.668737 13.850003 12.820177 11.500742 33 H 9.647417 10.996072 11.533886 10.819153 9.446576 34 H 8.922536 10.197909 10.571142 9.742730 8.401225 35 H 11.125462 12.142505 12.048393 10.912604 9.775008 36 H 6.239733 7.306049 7.292042 6.200294 4.906167 37 H 2.878885 4.208804 5.252323 5.286705 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306936 9.453768 9.565325 8.549975 7.267217 43 H 7.827235 9.079436 9.443456 8.635725 7.310743 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152036 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250285 5.575895 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464715 9.390093 8.838496 11.407173 39 H 2.663520 14.570502 11.726208 11.011595 13.108757 40 H 2.667009 13.134246 11.431825 10.255636 11.027600 41 H 4.587230 10.723901 8.990741 7.845938 8.912938 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592706 2.210452 0.000000 39 H 8.304753 4.653398 2.449496 0.000000 40 H 6.521220 6.307551 4.943575 4.288180 0.000000 41 H 4.095058 4.776089 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472440 10.382550 8.888109 43 H 3.386475 6.145435 7.774560 9.896357 9.167237 41 42 43 41 H 0.000000 42 H 6.529738 0.000000 43 H 6.794889 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429709354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077216335 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000067 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2669 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2765 96. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000103 -0.000000101 2 9 -0.000000890 0.000001086 0.000000341 3 9 0.000000484 -0.000000176 0.000000024 4 8 -0.000000794 -0.000000174 -0.000000205 5 1 -0.000000884 0.000000219 -0.000000054 6 7 -0.000001184 -0.000000507 -0.000000501 7 7 -0.000000530 -0.000000568 -0.000000398 8 7 -0.000000625 -0.000000651 -0.000000430 9 7 0.000000343 -0.000000074 -0.000000043 10 7 0.000001901 0.000000169 0.000000448 11 6 -0.000000833 -0.000000442 -0.000000404 12 6 -0.000001206 -0.000000528 -0.000000465 13 6 -0.000000369 -0.000000645 -0.000000320 14 6 -0.000000328 0.000000022 -0.000000217 15 6 -0.000000209 0.000000048 0.000000139 16 6 -0.000000625 0.000000547 0.000000066 17 6 -0.000000591 0.000000775 0.000000265 18 6 -0.000000109 0.000000799 0.000000389 19 6 0.000000222 0.000000529 0.000000260 20 6 0.000000138 0.000000220 0.000000113 21 6 -0.000000018 -0.000000154 -0.000000113 22 6 -0.000000075 -0.000000008 0.000000045 23 6 -0.000000268 -0.000000001 -0.000000159 24 6 0.000000199 -0.000000025 0.000000134 25 6 0.000000547 0.000000033 0.000000106 26 6 0.000000461 0.000000013 0.000000027 27 6 0.000000771 0.000000038 0.000000195 28 6 0.000001273 0.000000062 0.000000247 29 6 0.000001382 0.000000159 0.000000298 30 6 0.000001031 0.000000023 0.000000210 31 6 0.000001556 0.000000186 0.000000487 32 1 -0.000000814 -0.000000480 -0.000000404 33 1 -0.000001350 -0.000000563 -0.000000514 34 1 -0.000000992 0.000000496 0.000000076 35 1 -0.000000081 0.000001062 0.000000509 36 1 0.000000350 -0.000000127 0.000000010 37 1 -0.000000462 -0.000000019 -0.000000099 38 1 0.000000073 -0.000000023 0.000000014 39 1 0.000000691 0.000000042 0.000000176 40 1 0.000001721 0.000000155 0.000000416 41 1 0.000001108 0.000000080 0.000000259 42 1 0.000000006 -0.000000675 -0.000000340 43 1 -0.000000447 -0.000000823 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000023 Search for a local minimum. Step number 201 out of a maximum of 236 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 201 DE= -1.00D-11 DEPred=-1.31D-11 R= 7.61D-01 Trust test= 7.61D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.85692530D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05944 -0.00000 0.00000 -0.00005 -0.00005 -3.05950 D80 0.08192 -0.00000 0.00000 -0.00005 -0.00005 0.08187 D81 0.09468 -0.00000 0.00000 -0.00006 -0.00006 0.09462 D82 -3.04714 -0.00000 0.00000 -0.00005 -0.00005 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.488119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230136 5.329647 7.763649 2 9 0 -0.202201 7.355355 1.467774 3 9 0 3.056414 10.102785 4.835385 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246669 2.542666 8 7 0 4.713246 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604481 1.395131 12 6 0 4.718896 6.055216 2.782123 13 6 0 4.478856 7.502945 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087085 8.056258 4.170713 16 6 0 1.292215 7.347453 3.270811 17 6 0 0.558519 8.047951 2.330413 18 6 0 0.530560 9.442678 2.312196 19 6 0 1.358794 10.109765 3.179680 20 6 0 2.142545 9.441788 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764502 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071157 6.442373 12.153575 27 6 0 0.701869 6.923079 13.395562 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718260 9.178827 12.516162 30 6 0 1.087134 8.688146 11.278270 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948570 8.130794 0.459508 33 1 0 4.647511 5.110857 3.293012 34 1 0 1.282536 6.268987 3.235243 35 1 0 -0.184765 9.941780 1.667764 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583615 4.618166 9.986173 38 1 0 1.213178 5.378381 12.028455 39 1 0 0.553270 6.244526 14.222615 40 1 0 0.579337 10.239674 12.664858 41 1 0 1.240813 9.359629 10.446716 42 1 0 4.764460 8.531458 5.012098 43 1 0 5.076209 6.831564 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402282 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342677 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212064 10 N 9.328706 14.554880 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290973 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814432 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329050 24 C 2.555285 8.505834 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069511 6.342644 6.259058 26 C 4.674702 10.800061 8.419962 7.289485 7.174664 27 C 6.049220 11.969809 9.430325 8.624889 8.502007 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235621 8.081769 8.380195 8.300458 30 C 4.993850 9.984215 6.884042 6.999969 6.936083 31 C 8.173381 13.478325 10.525548 10.534347 10.419828 32 H 8.281715 5.305502 5.159196 5.577372 6.049534 33 H 5.087059 5.647032 5.461671 2.697553 3.363591 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055204 38 H 4.384649 10.836960 8.801009 7.132856 7.007029 39 H 6.735512 12.825391 10.453324 9.408152 9.270485 40 H 7.131294 11.588994 8.213117 9.008437 8.941288 41 H 4.941494 9.312401 5.944386 6.565593 6.533783 42 H 4.923964 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852852 17 C 4.704428 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861374 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970776 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621120 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128725 10.814241 10.111900 4.202458 3.503208 30 C 10.761178 9.499655 8.764413 2.821170 4.821624 31 C 14.401591 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085426 35 H 6.223933 5.331306 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881200 7.718652 3.332259 7.688039 38 H 11.178172 10.536914 9.464329 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477361 40 H 12.605824 11.144089 10.552571 4.838314 3.483999 41 H 10.139400 8.736983 8.110043 2.453990 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661735 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671775 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465741 10.063796 8.150909 7.278058 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723321 7.906393 8.531140 30 C 10.634778 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987078 6.583046 5.670556 6.774476 38 H 11.460156 9.911751 8.189042 7.324070 8.347385 39 H 13.599884 12.176745 10.261523 9.419155 10.328393 40 H 12.340586 11.502786 9.173377 8.396884 8.898938 41 H 9.905702 9.042245 6.747579 5.921356 6.465537 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052882 8.381134 7.380230 26 C 8.931491 9.966704 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721509 9.768426 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442450 10.249580 10.209102 9.404617 8.571379 30 C 8.121510 8.986292 9.014965 8.226905 7.325935 31 C 11.740393 12.563289 12.574892 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919568 4.755415 33 H 4.032477 5.125718 6.056068 5.984779 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254654 8.451326 9.125501 8.748517 7.655329 38 H 8.976626 10.080040 10.554154 10.035338 8.985724 39 H 11.031976 12.028169 12.332347 11.727547 10.764001 40 H 9.855012 10.564319 10.383410 9.518037 8.774142 41 H 7.452859 8.249873 8.165891 7.306602 6.442625 42 H 4.060841 5.011503 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333426 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116276 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197176 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319549 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435285 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446567 34 H 8.922521 10.197896 10.571141 9.742742 8.401238 35 H 11.125440 12.142484 12.048390 10.912621 9.775027 36 H 6.239737 7.306052 7.292041 6.200288 4.906160 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306952 9.453782 9.565324 8.549959 7.267199 43 H 7.827254 9.079452 9.443455 8.635707 7.310723 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250282 5.575902 7.023542 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505786 5.822959 37 H 6.583058 10.696674 7.377574 6.956357 10.033143 38 H 4.568981 12.464729 9.390110 8.838470 11.407136 39 H 2.663520 14.570511 11.726220 11.011575 13.108725 40 H 2.667009 13.134236 11.431811 10.255656 11.027632 41 H 4.587230 10.723891 8.990725 7.845964 8.912978 42 H 10.886416 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592715 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307558 4.943575 4.288181 0.000000 41 H 4.095045 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472470 10.382572 8.888081 43 H 3.386477 6.145431 7.774597 9.896384 9.167208 41 42 43 41 H 0.000000 42 H 6.529703 0.000000 43 H 6.794851 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429436461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076943461 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000047 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2872. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2000 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2331 1507. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000060 -0.000000187 2 9 -0.000000922 0.000001084 0.000000354 3 9 0.000000479 -0.000000124 0.000000026 4 8 -0.000000821 -0.000000016 -0.000000201 5 1 -0.000000873 0.000000206 -0.000000078 6 7 -0.000001309 -0.000000495 -0.000000496 7 7 -0.000000415 -0.000000558 -0.000000343 8 7 -0.000000658 -0.000000539 -0.000000405 9 7 0.000000313 -0.000000021 0.000000089 10 7 0.000001888 0.000000172 0.000000446 11 6 -0.000000846 -0.000000544 -0.000000419 12 6 -0.000001052 -0.000000565 -0.000000492 13 6 -0.000000341 -0.000000578 -0.000000383 14 6 -0.000000380 -0.000000249 -0.000000113 15 6 -0.000000325 0.000000265 -0.000000027 16 6 -0.000000631 0.000000482 0.000000166 17 6 -0.000000527 0.000000834 0.000000288 18 6 -0.000000120 0.000000805 0.000000365 19 6 0.000000194 0.000000436 0.000000262 20 6 0.000000138 0.000000147 0.000000116 21 6 0.000000027 -0.000000108 -0.000000032 22 6 -0.000000028 -0.000000110 -0.000000099 23 6 -0.000000294 -0.000000060 0.000000000 24 6 0.000000191 0.000000002 -0.000000041 25 6 0.000000558 0.000000016 0.000000140 26 6 0.000000436 0.000000026 0.000000126 27 6 0.000000805 0.000000025 0.000000169 28 6 0.000001240 0.000000117 0.000000297 29 6 0.000001352 0.000000101 0.000000304 30 6 0.000001013 0.000000082 0.000000235 31 6 0.000001606 0.000000149 0.000000410 32 1 -0.000000824 -0.000000476 -0.000000387 33 1 -0.000001327 -0.000000557 -0.000000550 34 1 -0.000000974 0.000000515 0.000000038 35 1 -0.000000042 0.000001062 0.000000515 36 1 0.000000377 -0.000000153 0.000000002 37 1 -0.000000465 -0.000000007 -0.000000092 38 1 0.000000099 -0.000000016 0.000000009 39 1 0.000000703 0.000000059 0.000000169 40 1 0.000001713 0.000000142 0.000000412 41 1 0.000001094 0.000000067 0.000000249 42 1 0.000000008 -0.000000726 -0.000000343 43 1 -0.000000475 -0.000000830 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000017 Search for a local minimum. Step number 202 out of a maximum of 236 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 202 DE= -4.27D-11 DEPred=-6.49D-12 R= 6.59D+00 Trust test= 6.59D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.64521188D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.12999 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 0.00000 0.00000 0.00004 0.00004 -3.05945 D80 0.08187 0.00000 0.00000 0.00004 0.00004 0.08191 D81 0.09462 0.00000 0.00000 0.00005 0.00005 0.09467 D82 -3.04720 0.00000 0.00000 0.00004 0.00004 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.262871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202199 7.355375 1.467772 3 9 0 3.056428 10.102784 4.835389 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848806 5.714517 5.058412 6 7 0 4.823077 6.250502 1.485234 7 7 0 4.793589 8.246659 2.542668 8 7 0 4.713247 7.233137 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168758 9.200842 15.905143 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055206 2.782123 13 6 0 4.478857 7.502935 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347463 3.270810 17 6 0 0.558524 8.047966 2.330412 18 6 0 0.530573 9.442693 2.312196 19 6 0 1.358810 10.109774 3.179682 20 6 0 2.142556 9.441792 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071201 6.442376 12.153586 27 6 0 0.701914 6.923083 13.395573 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718215 9.178822 12.516151 30 6 0 1.087089 8.688142 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948572 8.130786 0.459509 33 1 0 4.647501 5.110847 3.293011 34 1 0 1.282531 6.268997 3.235240 35 1 0 -0.184749 9.941800 1.667764 36 1 0 2.662078 8.883321 6.635870 37 1 0 1.583592 4.618167 9.986169 38 1 0 1.213260 5.378389 12.028474 39 1 0 0.553351 6.244533 14.222636 40 1 0 0.579258 10.239666 12.664839 41 1 0 1.240734 9.359623 10.446697 42 1 0 4.764466 8.531446 5.012101 43 1 0 5.076206 6.831551 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484316 17 C 6.301075 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724764 7.069511 6.342644 6.259060 26 C 4.674701 10.800080 8.419959 7.289485 7.174673 27 C 6.049220 11.969826 9.430323 8.624889 8.502015 28 C 6.750804 12.172617 9.283896 9.111701 9.004501 29 C 6.299867 11.235604 8.081773 8.380195 8.300453 30 C 4.993849 9.984197 6.884046 6.999969 6.936077 31 C 8.173381 13.478326 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159197 5.577370 6.049530 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836993 8.801003 7.132856 7.007044 39 H 6.735512 12.825419 10.453320 9.408152 9.270497 40 H 7.131293 11.588966 8.213124 9.008437 8.941279 41 H 4.941493 9.312366 5.944393 6.565592 6.533771 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852853 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613073 19 C 5.455848 3.959127 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673869 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814249 10.111909 4.202460 3.503208 30 C 10.761182 9.499664 8.764422 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569097 5.754418 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178160 10.536899 9.464312 4.064019 5.616910 39 H 13.433987 12.586095 11.606016 5.807212 3.477361 40 H 12.605832 11.144103 10.552585 4.838317 3.483999 41 H 10.139409 8.736998 8.110060 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390435 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730811 25 C 10.335722 9.076472 7.034697 6.144088 6.998101 26 C 11.465734 10.063789 8.150898 7.278056 8.207491 27 C 12.719243 11.381328 9.383336 8.532274 9.396853 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971823 10.977872 8.723332 7.906396 8.531136 30 C 10.634784 9.607635 7.385552 6.537024 7.205309 31 C 14.322270 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434058 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460144 9.911737 8.189021 7.324065 8.347394 39 H 13.599875 12.176736 10.261509 9.419153 10.328400 40 H 12.340596 11.502797 9.173395 8.396888 8.898931 41 H 9.905713 9.042257 6.747601 5.921360 6.465526 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743260 6.631947 24 C 6.511742 7.600302 7.965222 7.351659 6.274729 25 C 7.810264 8.809570 9.052884 8.381136 7.380231 26 C 8.931502 9.966720 10.302773 9.698633 8.690245 27 C 10.150832 11.123117 11.367456 10.721518 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442441 10.249567 10.209091 9.404610 8.571377 30 C 8.121499 8.986278 9.014951 8.226897 7.325931 31 C 11.740394 12.563290 12.574894 11.821207 10.999287 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976645 10.080066 10.554178 10.035353 8.985730 39 H 11.031993 12.028192 12.332369 11.727561 10.764008 40 H 9.854995 10.564297 10.383388 9.518024 8.774137 41 H 7.452837 8.249844 8.165864 7.306584 6.442616 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746655 7.322653 8.772071 34 H 3.866933 4.577224 6.213446 6.550995 7.915313 35 H 5.999174 7.045129 9.116277 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820177 11.500742 33 H 9.647418 10.996073 11.533886 10.819151 9.446574 34 H 8.922534 10.197907 10.571142 9.742733 8.401227 35 H 11.125459 12.142501 12.048392 10.912607 9.775012 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306938 9.453771 9.565325 8.549972 7.267214 43 H 7.827238 9.079439 9.443456 8.635722 7.310739 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250285 5.575897 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033143 38 H 4.568981 12.464718 9.390096 8.838492 11.407167 39 H 2.663520 14.570504 11.726210 11.011592 13.108752 40 H 2.667009 13.134244 11.431822 10.255640 11.027606 41 H 4.587230 10.723899 8.990738 7.845943 8.912945 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943076 2.476325 42 H 2.679642 7.083295 8.472445 10.382554 8.888104 43 H 3.386476 6.145433 7.774566 9.896362 9.167232 41 42 43 41 H 0.000000 42 H 6.529732 0.000000 43 H 6.794882 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429333518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076840510 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2328 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2425 2202. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000092 -0.000000118 2 9 -0.000000896 0.000001085 0.000000347 3 9 0.000000512 -0.000000145 0.000000050 4 8 -0.000000805 -0.000000131 -0.000000203 5 1 -0.000000885 0.000000212 -0.000000060 6 7 -0.000001208 -0.000000504 -0.000000496 7 7 -0.000000506 -0.000000563 -0.000000385 8 7 -0.000000629 -0.000000611 -0.000000424 9 7 0.000000331 -0.000000045 -0.000000010 10 7 0.000001894 0.000000175 0.000000461 11 6 -0.000000838 -0.000000476 -0.000000398 12 6 -0.000001172 -0.000000541 -0.000000485 13 6 -0.000000376 -0.000000621 -0.000000334 14 6 -0.000000337 -0.000000044 -0.000000198 15 6 -0.000000223 0.000000081 0.000000110 16 6 -0.000000630 0.000000528 0.000000089 17 6 -0.000000576 0.000000795 0.000000269 18 6 -0.000000117 0.000000799 0.000000379 19 6 0.000000207 0.000000512 0.000000254 20 6 0.000000117 0.000000184 0.000000093 21 6 -0.000000003 -0.000000147 -0.000000103 22 6 -0.000000067 -0.000000042 0.000000021 23 6 -0.000000272 -0.000000016 -0.000000123 24 6 0.000000206 -0.000000038 0.000000077 25 6 0.000000546 0.000000025 0.000000122 26 6 0.000000448 0.000000012 0.000000063 27 6 0.000000766 0.000000072 0.000000194 28 6 0.000001255 0.000000087 0.000000291 29 6 0.000001374 0.000000124 0.000000339 30 6 0.000001028 0.000000052 0.000000223 31 6 0.000001593 0.000000145 0.000000385 32 1 -0.000000817 -0.000000479 -0.000000398 33 1 -0.000001343 -0.000000562 -0.000000523 34 1 -0.000000987 0.000000501 0.000000067 35 1 -0.000000069 0.000001061 0.000000513 36 1 0.000000355 -0.000000125 0.000000011 37 1 -0.000000463 -0.000000007 -0.000000102 38 1 0.000000076 -0.000000021 0.000000008 39 1 0.000000691 0.000000049 0.000000162 40 1 0.000001727 0.000000144 0.000000409 41 1 0.000001111 0.000000078 0.000000253 42 1 0.000000008 -0.000000684 -0.000000340 43 1 -0.000000452 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 203 out of a maximum of 236 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 203 DE= 1.09D-11 DEPred=-4.26D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.06167324D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00006 -0.00006 -3.05951 D80 0.08191 -0.00000 0.00000 -0.00006 -0.00006 0.08185 D81 0.09467 -0.00000 0.00000 -0.00006 -0.00006 0.09460 D82 -3.04715 -0.00000 0.00000 -0.00006 -0.00006 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.143348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230141 5.329647 7.763650 2 9 0 -0.202202 7.355346 1.467775 3 9 0 3.056408 10.102786 4.835384 4 8 0 2.796164 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823087 6.250514 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861751 7.604484 1.395130 12 6 0 4.718899 6.055220 2.782123 13 6 0 4.478856 7.502949 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170713 16 6 0 1.292215 7.347449 3.270812 17 6 0 0.558516 8.047945 2.330413 18 6 0 0.530554 9.442672 2.312196 19 6 0 1.358787 10.109761 3.179680 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764507 5.490336 9.380837 24 6 0 1.654693 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071139 6.442371 12.153570 27 6 0 0.701851 6.923078 13.395557 28 6 0 0.522758 8.296411 13.582287 29 6 0 0.718278 9.178829 12.516166 30 6 0 1.087152 8.688148 11.278275 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130798 0.459507 33 1 0 4.647517 5.110861 3.293013 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184773 9.941772 1.667765 36 1 0 2.662066 8.883323 6.635868 37 1 0 1.583623 4.618165 9.986174 38 1 0 1.213144 5.378378 12.028447 39 1 0 0.553237 6.244524 14.222607 40 1 0 0.579369 10.239678 12.664865 41 1 0 1.240845 9.359632 10.446724 42 1 0 4.764458 8.531463 5.012097 43 1 0 5.076211 6.831570 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627362 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827538 25 C 3.984971 9.724761 7.069510 6.342644 6.259057 26 C 4.674702 10.800052 8.419963 7.289485 7.174661 27 C 6.049221 11.969802 9.430326 8.624889 8.502004 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235626 8.081767 8.380196 8.300461 30 C 4.993850 9.984222 6.884040 6.999970 6.936086 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305503 5.159197 5.577372 6.049534 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425315 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836945 8.801011 7.132857 7.007023 39 H 6.735512 12.825379 10.453325 9.408152 9.270481 40 H 7.131294 11.589005 8.213114 9.008437 8.941292 41 H 4.941495 9.312414 5.944382 6.565593 6.533788 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687597 3.426778 5.547983 12.852851 17 C 4.704429 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959129 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111897 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821625 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331307 5.868821 7.741071 14.256651 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688041 38 H 11.178177 10.536921 9.464336 4.064024 5.616909 39 H 13.433998 12.586110 11.606033 5.807214 3.477361 40 H 12.605821 11.144083 10.552565 4.838313 3.483999 41 H 10.139396 8.736976 8.110036 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150914 7.278059 8.207483 27 C 12.719250 11.381337 9.383348 8.532277 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971815 10.977864 8.723317 7.906392 8.531142 30 C 10.634776 9.607626 7.385536 6.537020 7.205316 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663011 37 H 9.668001 7.987079 6.583046 5.670556 6.774476 38 H 11.460161 9.911757 8.189051 7.324072 8.347381 39 H 13.599887 12.176750 10.261530 9.419157 10.328389 40 H 12.340582 11.502782 9.173370 8.396883 8.898941 41 H 9.905697 9.042240 6.747570 5.921354 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979548 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931486 9.966698 10.302751 9.698618 8.690238 27 C 10.150817 11.123097 11.367435 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442454 10.249584 10.209106 9.404619 8.571380 30 C 8.121514 8.986297 9.014969 8.226908 7.325936 31 C 11.740393 12.563288 12.574890 11.821203 10.999285 32 H 4.678246 4.772809 4.967124 4.919569 4.755415 33 H 4.032477 5.125718 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976618 10.080029 10.554143 10.035331 8.985721 39 H 11.031969 12.028160 12.332337 11.727540 10.763998 40 H 9.855018 10.564328 10.383417 9.518042 8.774143 41 H 7.452867 8.249884 8.165901 7.306609 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091315 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116274 8.855914 9.879653 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533886 10.819142 9.446565 34 H 8.922516 10.197892 10.571141 9.742746 8.401242 35 H 11.125432 12.142476 12.048388 10.912625 9.775033 36 H 6.239739 7.306053 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252328 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453786 9.565324 8.549953 7.267194 43 H 7.827261 9.079458 9.443455 8.635702 7.310717 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960932 3.559166 0.000000 35 H 13.250280 5.575904 7.023543 4.254335 0.000000 36 H 8.606510 6.628863 5.417395 4.505786 5.822959 37 H 6.583060 10.696674 7.377574 6.956357 10.033142 38 H 4.568980 12.464733 9.390117 8.838462 11.407123 39 H 2.663520 14.570514 11.726225 11.011568 13.108713 40 H 2.667009 13.134232 11.431807 10.255663 11.027641 41 H 4.587230 10.723887 8.990720 7.845972 8.912990 42 H 10.886415 4.573894 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592718 2.210443 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095041 4.776097 4.284040 4.943075 2.476325 42 H 2.679643 7.083293 8.472481 10.382579 8.888072 43 H 3.386477 6.145431 7.774610 9.896393 9.167198 41 42 43 41 H 0.000000 42 H 6.529692 0.000000 43 H 6.794839 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429366475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076873485 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000053 -0.000030 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3427 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2708 1643. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000053 -0.000000209 2 9 -0.000000929 0.000001083 0.000000351 3 9 0.000000434 -0.000000159 -0.000000013 4 8 -0.000000830 -0.000000027 -0.000000203 5 1 -0.000000862 0.000000217 -0.000000079 6 7 -0.000001314 -0.000000499 -0.000000484 7 7 -0.000000408 -0.000000551 -0.000000330 8 7 -0.000000664 -0.000000545 -0.000000403 9 7 0.000000302 -0.000000035 0.000000125 10 7 0.000001883 0.000000176 0.000000455 11 6 -0.000000849 -0.000000555 -0.000000428 12 6 -0.000001047 -0.000000560 -0.000000498 13 6 -0.000000313 -0.000000566 -0.000000400 14 6 -0.000000393 -0.000000313 -0.000000078 15 6 -0.000000333 0.000000357 -0.000000048 16 6 -0.000000648 0.000000458 0.000000153 17 6 -0.000000533 0.000000781 0.000000283 18 6 -0.000000129 0.000000815 0.000000346 19 6 0.000000254 0.000000430 0.000000331 20 6 0.000000174 0.000000188 0.000000134 21 6 0.000000026 -0.000000098 -0.000000001 22 6 -0.000000018 -0.000000122 -0.000000128 23 6 -0.000000299 -0.000000039 0.000000012 24 6 0.000000191 0.000000017 -0.000000042 25 6 0.000000563 0.000000020 0.000000123 26 6 0.000000437 0.000000030 0.000000134 27 6 0.000000811 0.000000018 0.000000164 28 6 0.000001240 0.000000121 0.000000292 29 6 0.000001353 0.000000093 0.000000285 30 6 0.000001005 0.000000084 0.000000245 31 6 0.000001608 0.000000148 0.000000410 32 1 -0.000000824 -0.000000473 -0.000000388 33 1 -0.000001327 -0.000000553 -0.000000553 34 1 -0.000000971 0.000000513 0.000000034 35 1 -0.000000057 0.000001075 0.000000497 36 1 0.000000380 -0.000000156 -0.000000004 37 1 -0.000000468 -0.000000011 -0.000000088 38 1 0.000000105 -0.000000017 0.000000008 39 1 0.000000705 0.000000058 0.000000169 40 1 0.000001711 0.000000139 0.000000411 41 1 0.000001091 0.000000061 0.000000253 42 1 0.000000004 -0.000000723 -0.000000340 43 1 -0.000000481 -0.000000829 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000021 Search for a local minimum. Step number 204 out of a maximum of 236 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 204 DE= 3.23D-11 DEPred=-8.14D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.12910274D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05951 0.00000 0.00000 0.00007 0.00007 -3.05945 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08192 D81 0.09460 0.00000 0.00000 0.00007 0.00007 0.09467 D82 -3.04722 0.00000 0.00000 0.00007 0.00007 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.728516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230118 5.329646 7.763646 2 9 0 -0.202200 7.355377 1.467773 3 9 0 3.056430 10.102783 4.835389 4 8 0 2.796150 5.892593 5.092503 5 1 0 1.848805 5.714517 5.058412 6 7 0 4.823076 6.250501 1.485234 7 7 0 4.793589 8.246658 2.542668 8 7 0 4.713247 7.233136 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905143 11 6 0 4.861751 7.604471 1.395132 12 6 0 4.718889 6.055205 2.782123 13 6 0 4.478857 7.502934 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087090 8.056263 4.170714 16 6 0 1.292216 7.347464 3.270810 17 6 0 0.558524 8.047968 2.330412 18 6 0 0.530575 9.442695 2.312196 19 6 0 1.358812 10.109775 3.179682 20 6 0 2.142558 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259802 7.094262 7.630107 23 6 0 1.764487 5.490336 9.380834 24 6 0 1.654686 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071206 6.442377 12.153587 27 6 0 0.701919 6.923083 13.395575 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718209 9.178822 12.516150 30 6 0 1.087084 8.688142 11.278258 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948571 8.130785 0.459509 33 1 0 4.647501 5.110846 3.293011 34 1 0 1.282531 6.268998 3.235240 35 1 0 -0.184747 9.941802 1.667764 36 1 0 2.662080 8.883320 6.635871 37 1 0 1.583589 4.618167 9.986168 38 1 0 1.213270 5.378390 12.028476 39 1 0 0.553360 6.244534 14.222638 40 1 0 0.579248 10.239665 12.664837 41 1 0 1.240725 9.359622 10.446694 42 1 0 4.764467 8.531445 5.012101 43 1 0 5.076205 6.831549 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565241 11.689669 11.570506 11 C 7.256603 5.070594 4.619104 4.568127 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329053 24 C 2.555284 8.505834 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800081 8.419959 7.289485 7.174674 27 C 6.049220 11.969828 9.430323 8.624889 8.502016 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235602 8.081774 8.380195 8.300453 30 C 4.993849 9.984195 6.884047 6.999969 6.936076 31 C 8.173380 13.478325 10.525550 10.534347 10.419830 32 H 8.281714 5.305496 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210054 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836997 8.801002 7.132856 7.007046 39 H 6.735512 12.825422 10.453320 9.408152 9.270498 40 H 7.131293 11.588962 8.213125 9.008437 8.941278 41 H 4.941493 9.312361 5.944394 6.565592 6.533769 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286046 13.537418 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455341 3.765428 11.339976 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704425 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613073 19 C 5.455848 3.959126 4.426220 6.114044 12.849007 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310486 10.463333 9.483641 3.708945 4.818798 27 C 12.621114 11.673868 10.744346 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814250 10.111910 4.202460 3.503208 30 C 10.761183 9.499665 8.764424 2.821173 4.821624 31 C 14.401591 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223930 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178159 10.536898 9.464310 4.064019 5.616910 39 H 13.433986 12.586094 11.606015 5.807212 3.477361 40 H 12.605833 11.144104 10.552587 4.838317 3.483999 41 H 10.139410 8.737000 8.110062 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236684 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950533 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984422 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063788 8.150897 7.278055 8.207491 27 C 12.719242 11.381328 9.383335 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971824 10.977873 8.723333 7.906396 8.531136 30 C 10.634784 9.607636 7.385554 6.537024 7.205308 31 C 14.322270 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686861 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663013 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460142 9.911735 8.189018 7.324065 8.347395 39 H 13.599874 12.176734 10.261507 9.419153 10.328401 40 H 12.340597 11.502798 9.173397 8.396889 8.898930 41 H 9.905714 9.042259 6.747604 5.921361 6.465525 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065109 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380231 26 C 8.931503 9.966721 10.302774 9.698633 8.690245 27 C 10.150833 11.123118 11.367457 10.721519 9.768431 28 C 10.383599 11.254675 11.328239 10.592521 9.718877 29 C 9.442439 10.249565 10.209089 9.404609 8.571376 30 C 8.121497 8.986276 9.014949 8.226896 7.325931 31 C 11.740393 12.563290 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852873 3.892035 2.678722 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976647 10.080069 10.554181 10.035355 8.985731 39 H 11.031994 12.028194 12.332371 11.727562 10.764009 40 H 9.854993 10.564294 10.383386 9.518023 8.774136 41 H 7.452834 8.249841 8.165860 7.306582 6.442615 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683722 4.215656 32 H 6.483436 7.727958 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855917 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169792 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850003 12.820177 11.500742 33 H 9.647417 10.996073 11.533886 10.819152 9.446575 34 H 8.922535 10.197908 10.571142 9.742731 8.401226 35 H 11.125460 12.142503 12.048392 10.912605 9.775009 36 H 6.239734 7.306049 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565325 8.549974 7.267216 43 H 7.827236 9.079437 9.443456 8.635724 7.310741 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955301 4.960926 3.559168 0.000000 35 H 13.250285 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464717 9.390095 8.838494 11.407170 39 H 2.663520 14.570503 11.726209 11.011594 13.108755 40 H 2.667009 13.134245 11.431823 10.255637 11.027603 41 H 4.587230 10.723900 8.990740 7.845940 8.912941 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521219 6.307552 4.943575 4.288181 0.000000 41 H 4.095057 4.776089 4.284039 4.943076 2.476325 42 H 2.679641 7.083295 8.472442 10.382552 8.888107 43 H 3.386475 6.145434 7.774563 9.896360 9.167235 41 42 43 41 H 0.000000 42 H 6.529735 0.000000 43 H 6.794886 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429510117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077017103 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1894 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2945 2909. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000101 -0.000000085 2 9 -0.000000889 0.000001086 0.000000346 3 9 0.000000536 -0.000000132 0.000000068 4 8 -0.000000793 -0.000000143 -0.000000202 5 1 -0.000000893 0.000000209 -0.000000058 6 7 -0.000001191 -0.000000502 -0.000000500 7 7 -0.000000522 -0.000000568 -0.000000401 8 7 -0.000000627 -0.000000630 -0.000000424 9 7 0.000000342 -0.000000049 -0.000000045 10 7 0.000001899 0.000000172 0.000000455 11 6 -0.000000834 -0.000000455 -0.000000398 12 6 -0.000001192 -0.000000537 -0.000000479 13 6 -0.000000391 -0.000000637 -0.000000316 14 6 -0.000000322 0.000000024 -0.000000227 15 6 -0.000000209 0.000000004 0.000000138 16 6 -0.000000615 0.000000551 0.000000087 17 6 -0.000000582 0.000000821 0.000000267 18 6 -0.000000112 0.000000790 0.000000393 19 6 0.000000176 0.000000537 0.000000210 20 6 0.000000098 0.000000166 0.000000088 21 6 -0.000000009 -0.000000164 -0.000000128 22 6 -0.000000077 -0.000000017 0.000000050 23 6 -0.000000265 -0.000000020 -0.000000153 24 6 0.000000203 -0.000000051 0.000000103 25 6 0.000000544 0.000000024 0.000000124 26 6 0.000000451 0.000000006 0.000000045 27 6 0.000000760 0.000000076 0.000000199 28 6 0.000001259 0.000000077 0.000000289 29 6 0.000001377 0.000000137 0.000000345 30 6 0.000001035 0.000000042 0.000000214 31 6 0.000001584 0.000000152 0.000000400 32 1 -0.000000815 -0.000000481 -0.000000400 33 1 -0.000001348 -0.000000565 -0.000000515 34 1 -0.000000990 0.000000501 0.000000073 35 1 -0.000000065 0.000001054 0.000000522 36 1 0.000000351 -0.000000122 0.000000013 37 1 -0.000000460 -0.000000004 -0.000000107 38 1 0.000000070 -0.000000019 0.000000010 39 1 0.000000688 0.000000046 0.000000163 40 1 0.000001729 0.000000149 0.000000410 41 1 0.000001114 0.000000082 0.000000253 42 1 0.000000009 -0.000000681 -0.000000341 43 1 -0.000000444 -0.000000826 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 205 out of a maximum of 236 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 205 DE= 2.05D-11 DEPred=-9.73D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.34436897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44679 0.55321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 0.00000 -0.00000 1.55282 A2 1.89901 0.00000 -0.00000 0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 0.00000 -0.00000 1.93469 A16 1.87749 0.00000 -0.00000 0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 -0.00000 0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 0.00000 1.94266 A23 1.95929 -0.00000 -0.00000 0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 0.00000 2.08976 A35 2.12443 0.00000 -0.00000 0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 0.00000 -0.00000 2.05785 A41 2.11239 0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 -0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 -0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 -0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 -0.00000 0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 -0.00004 -0.00000 -0.00004 -3.05948 D80 0.08192 -0.00000 -0.00004 -0.00000 -0.00004 0.08188 D81 0.09467 -0.00000 -0.00004 -0.00000 -0.00004 0.09464 D82 -3.04715 -0.00000 -0.00004 -0.00000 -0.00004 -3.04719 D83 -3.13843 0.00000 -0.00000 0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.035260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230131 5.329646 7.763648 2 9 0 -0.202201 7.355360 1.467774 3 9 0 3.056418 10.102785 4.835386 4 8 0 2.796158 5.892593 5.092505 5 1 0 1.848814 5.714513 5.058415 6 7 0 4.823082 6.250508 1.485234 7 7 0 4.793585 8.246666 2.542666 8 7 0 4.713247 7.233144 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861751 7.604478 1.395131 12 6 0 4.718895 6.055213 2.782123 13 6 0 4.478857 7.502942 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347456 3.270811 17 6 0 0.558520 8.047955 2.330413 18 6 0 0.530563 9.442682 2.312197 19 6 0 1.358798 10.109767 3.179681 20 6 0 2.142548 9.441789 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764497 5.490336 9.380835 24 6 0 1.654690 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071169 6.442374 12.153578 27 6 0 0.701881 6.923080 13.395565 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718247 9.178826 12.516159 30 6 0 1.087122 8.688145 11.278267 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948569 8.130792 0.459507 33 1 0 4.647510 5.110854 3.293012 34 1 0 1.282535 6.268990 3.235242 35 1 0 -0.184761 9.941785 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583607 4.618166 9.986171 38 1 0 1.213200 5.378384 12.028460 39 1 0 0.553292 6.244528 14.222621 40 1 0 0.579316 10.239672 12.664853 41 1 0 1.240792 9.359627 10.446711 42 1 0 4.764462 8.531455 5.012099 43 1 0 5.076209 6.831561 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565238 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800065 8.419961 7.289485 7.174667 27 C 6.049220 11.969813 9.430325 8.624889 8.502009 28 C 6.750805 12.172615 9.283895 9.111701 9.004500 29 C 6.299867 11.235615 8.081770 8.380195 8.300457 30 C 4.993849 9.984210 6.884043 6.999970 6.936082 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281715 5.305500 5.159196 5.577371 6.049532 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123838 7.666864 5.200232 5.055205 38 H 4.384648 10.836968 8.801007 7.132857 7.007033 39 H 6.735512 12.825398 10.453323 9.408152 9.270489 40 H 7.131294 11.588986 8.213119 9.008437 8.941286 41 H 4.941494 9.312390 5.944387 6.565593 6.533780 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852852 17 C 4.704427 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310491 10.463339 9.483648 3.708946 4.818798 27 C 12.621118 11.673874 10.744353 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814243 10.111903 4.202458 3.503208 30 C 10.761179 9.499658 8.764416 2.821171 4.821625 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949474 4.088806 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741072 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688038 38 H 11.178169 10.536910 9.464325 4.064022 5.616910 39 H 13.433993 12.586103 11.606025 5.807213 3.477361 40 H 12.605826 11.144093 10.552575 4.838315 3.483999 41 H 10.139403 8.736987 8.110047 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465739 10.063794 8.150906 7.278057 8.207486 27 C 12.719247 11.381333 9.383342 8.532276 9.396849 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971819 10.977868 8.723324 7.906394 8.531139 30 C 10.634780 9.607631 7.385544 6.537022 7.205312 31 C 14.322269 13.208062 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460153 9.911747 8.189036 7.324069 8.347387 39 H 13.599881 12.176743 10.261520 9.419155 10.328394 40 H 12.340589 11.502789 9.173382 8.396885 8.898936 41 H 9.905705 9.042248 6.747585 5.921357 6.465533 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809569 9.052882 8.381134 7.380230 26 C 8.931493 9.966708 10.302761 9.698625 8.690241 27 C 10.150824 11.123106 11.367445 10.721511 9.768427 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442447 10.249576 10.209098 9.404615 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678244 4.772806 4.967121 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976631 10.080046 10.554160 10.035341 8.985725 39 H 11.031980 12.028175 12.332352 11.727550 10.764003 40 H 9.855007 10.564313 10.383403 9.518033 8.774140 41 H 7.452852 8.249865 8.165883 7.306597 6.442622 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169790 5.894542 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435283 13.668742 13.850003 12.820173 11.500738 33 H 9.647424 10.996078 11.533886 10.819147 9.446570 34 H 8.922524 10.197899 10.571141 9.742740 8.401235 35 H 11.125444 12.142488 12.048389 10.912616 9.775022 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306948 9.453779 9.565325 8.549962 7.267204 43 H 7.827250 9.079449 9.443456 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559167 0.000000 35 H 13.250282 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033142 38 H 4.568981 12.464726 9.390107 8.838476 11.407144 39 H 2.663520 14.570509 11.726218 11.011579 13.108731 40 H 2.667009 13.134238 11.431814 10.255651 11.027624 41 H 4.587230 10.723893 8.990729 7.845958 8.912968 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210447 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095048 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472464 10.382567 8.888087 43 H 3.386476 6.145433 7.774589 9.896378 9.167215 41 42 43 41 H 0.000000 42 H 6.529711 0.000000 43 H 6.794860 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429377492 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076884493 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2559 1761. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.88D-09 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000073 -0.000000146 2 9 -0.000000908 0.000001085 0.000000350 3 9 0.000000485 -0.000000144 0.000000029 4 8 -0.000000816 -0.000000084 -0.000000202 5 1 -0.000000875 0.000000213 -0.000000069 6 7 -0.000001255 -0.000000501 -0.000000491 7 7 -0.000000462 -0.000000556 -0.000000364 8 7 -0.000000647 -0.000000587 -0.000000413 9 7 0.000000323 -0.000000033 0.000000044 10 7 0.000001887 0.000000178 0.000000467 11 6 -0.000000842 -0.000000509 -0.000000412 12 6 -0.000001117 -0.000000550 -0.000000491 13 6 -0.000000349 -0.000000601 -0.000000360 14 6 -0.000000361 -0.000000153 -0.000000145 15 6 -0.000000272 0.000000186 0.000000039 16 6 -0.000000634 0.000000504 0.000000119 17 6 -0.000000558 0.000000794 0.000000277 18 6 -0.000000124 0.000000795 0.000000364 19 6 0.000000217 0.000000495 0.000000275 20 6 0.000000142 0.000000171 0.000000114 21 6 0.000000011 -0.000000129 -0.000000062 22 6 -0.000000045 -0.000000078 -0.000000049 23 6 -0.000000283 -0.000000031 -0.000000073 24 6 0.000000199 -0.000000026 0.000000025 25 6 0.000000554 0.000000023 0.000000125 26 6 0.000000440 0.000000017 0.000000115 27 6 0.000000781 0.000000101 0.000000191 28 6 0.000001241 0.000000108 0.000000318 29 6 0.000001353 0.000000082 0.000000358 30 6 0.000001012 0.000000081 0.000000245 31 6 0.000001625 0.000000113 0.000000309 32 1 -0.000000820 -0.000000477 -0.000000394 33 1 -0.000001337 -0.000000558 -0.000000536 34 1 -0.000000980 0.000000508 0.000000054 35 1 -0.000000061 0.000001067 0.000000508 36 1 0.000000366 -0.000000138 0.000000005 37 1 -0.000000464 -0.000000006 -0.000000097 38 1 0.000000091 -0.000000020 0.000000006 39 1 0.000000703 0.000000056 0.000000152 40 1 0.000001721 0.000000132 0.000000402 41 1 0.000001101 0.000000071 0.000000248 42 1 0.000000007 -0.000000700 -0.000000341 43 1 -0.000000465 -0.000000826 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000007 Search for a local minimum. Step number 206 out of a maximum of 236 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 206 DE= -6.96D-11 DEPred=-1.04D-11 R= 6.72D+00 Trust test= 6.72D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.12518031D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05948 0.00000 0.00000 0.00001 0.00001 -3.05948 D80 0.08188 0.00000 0.00000 0.00001 0.00001 0.08189 D81 0.09464 0.00000 0.00000 0.00001 0.00001 0.09464 D82 -3.04719 0.00000 0.00000 0.00001 0.00001 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.175328D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230129 5.329646 7.763648 2 9 0 -0.202201 7.355363 1.467774 3 9 0 3.056420 10.102785 4.835387 4 8 0 2.796156 5.892593 5.092504 5 1 0 1.848812 5.714514 5.058414 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793586 8.246665 2.542667 8 7 0 4.713247 7.233142 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905142 11 6 0 4.861751 7.604477 1.395131 12 6 0 4.718894 6.055212 2.782123 13 6 0 4.478857 7.502940 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087087 8.056260 4.170714 16 6 0 1.292216 7.347457 3.270811 17 6 0 0.558521 8.047958 2.330413 18 6 0 0.530565 9.442684 2.312197 19 6 0 1.358801 10.109768 3.179681 20 6 0 2.142550 9.441790 4.068039 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764495 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071176 6.442374 12.153579 27 6 0 0.701889 6.923081 13.395567 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718240 9.178825 12.516157 30 6 0 1.087115 8.688145 11.278266 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948570 8.130791 0.459508 33 1 0 4.647508 5.110853 3.293012 34 1 0 1.282534 6.268991 3.235242 35 1 0 -0.184759 9.941788 1.667765 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583604 4.618166 9.986171 38 1 0 1.213213 5.378385 12.028463 39 1 0 0.553305 6.244529 14.222624 40 1 0 0.579303 10.239671 12.664850 41 1 0 1.240779 9.359626 10.446707 42 1 0 4.764463 8.531453 5.012099 43 1 0 5.076208 6.831558 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402283 4.153182 4.679869 7 N 6.506839 5.187263 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328706 14.554879 11.565239 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674701 10.800068 8.419961 7.289485 7.174668 27 C 6.049220 11.969816 9.430324 8.624889 8.502011 28 C 6.750805 12.172616 9.283895 9.111701 9.004500 29 C 6.299867 11.235613 8.081771 8.380195 8.300456 30 C 4.993849 9.984207 6.884043 6.999969 6.936081 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281714 5.305499 5.159196 5.577371 6.049531 33 H 5.087060 5.647034 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421530 9.123838 7.666864 5.200232 5.055205 38 H 4.384648 10.836973 8.801006 7.132856 7.007036 39 H 6.735512 12.825402 10.453322 9.408152 9.270491 40 H 7.131294 11.588981 8.213120 9.008437 8.941284 41 H 4.941494 9.312385 5.944389 6.565593 6.533778 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852852 17 C 4.704427 4.245034 4.375070 6.593153 13.642996 18 C 5.412907 4.433613 4.861375 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285017 8.389393 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621118 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761180 9.499659 8.764417 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949473 4.088806 3.569098 5.754417 13.085426 35 H 6.223933 5.331305 5.868821 7.741072 14.256653 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242547 8.881201 7.718653 3.332259 7.688038 38 H 11.178167 10.536908 9.464322 4.064021 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477360 40 H 12.605828 11.144095 10.552577 4.838315 3.483999 41 H 10.139404 8.736989 8.110050 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465738 10.063793 8.150905 7.278057 8.207487 27 C 12.719246 11.381332 9.383341 8.532275 9.396850 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971820 10.977869 8.723326 7.906394 8.531138 30 C 10.634781 9.607632 7.385546 6.537022 7.205312 31 C 14.322269 13.208061 11.012204 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460151 9.911745 8.189033 7.324068 8.347388 39 H 13.599880 12.176741 10.261517 9.419154 10.328396 40 H 12.340590 11.502791 9.173385 8.396886 8.898935 41 H 9.905706 9.042250 6.747589 5.921358 6.465532 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052882 8.381134 7.380230 26 C 8.931495 9.966710 10.302763 9.698627 8.690242 27 C 10.150826 11.123108 11.367447 10.721513 9.768428 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442446 10.249574 10.209097 9.404614 8.571378 30 C 8.121505 8.986285 9.014958 8.226901 7.325933 31 C 11.740393 12.563289 12.574892 11.821205 10.999286 32 H 4.678243 4.772806 4.967120 4.919567 4.755414 33 H 4.032478 5.125719 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976634 10.080051 10.554164 10.035344 8.985726 39 H 11.031983 12.028178 12.332356 11.727552 10.764004 40 H 9.855004 10.564309 10.383400 9.518031 8.774139 41 H 7.452849 8.249860 8.165878 7.306594 6.442620 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577224 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755465 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647422 10.996077 11.533886 10.819148 9.446571 34 H 8.922526 10.197901 10.571142 9.742738 8.401233 35 H 11.125447 12.142491 12.048390 10.912614 9.775020 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208805 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565325 8.549965 7.267206 43 H 7.827247 9.079447 9.443456 8.635714 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960928 3.559167 0.000000 35 H 13.250282 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583056 10.696674 7.377576 6.956357 10.033142 38 H 4.568981 12.464724 9.390105 8.838480 11.407149 39 H 2.663520 14.570508 11.726216 11.011582 13.108736 40 H 2.667009 13.134239 11.431816 10.255649 11.027620 41 H 4.587230 10.723894 8.990731 7.845954 8.912963 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288181 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472460 10.382564 8.888091 43 H 3.386476 6.145433 7.774584 9.896375 9.167218 41 42 43 41 H 0.000000 42 H 6.529716 0.000000 43 H 6.794865 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429466461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076973460 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000006 0.000003 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2459 2426. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2050 1758. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000536 -0.000000118 -0.000000286 2 9 -0.000000873 0.000001135 0.000000401 3 9 0.000000442 -0.000000200 -0.000000030 4 8 -0.000000757 -0.000000083 -0.000000211 5 1 -0.000000925 0.000000209 -0.000000054 6 7 -0.000001251 -0.000000486 -0.000000496 7 7 -0.000000483 -0.000000569 -0.000000392 8 7 -0.000000639 -0.000000580 -0.000000425 9 7 0.000000306 0.000000170 0.000000058 10 7 0.000001879 0.000000190 0.000000495 11 6 -0.000000837 -0.000000483 -0.000000399 12 6 -0.000001122 -0.000000551 -0.000000486 13 6 -0.000000368 -0.000000615 -0.000000381 14 6 -0.000000297 -0.000000164 -0.000000299 15 6 -0.000000356 0.000000339 -0.000000039 16 6 -0.000000671 0.000000500 0.000000089 17 6 -0.000000503 0.000000926 0.000000288 18 6 0.000000059 0.000001128 0.000000570 19 6 0.000000184 -0.000000397 0.000000250 20 6 -0.000000009 0.000000541 -0.000000032 21 6 0.000000068 -0.000000074 -0.000000199 22 6 -0.000000073 -0.000000187 -0.000000011 23 6 -0.000000305 -0.000000069 0.000000019 24 6 0.000000172 -0.000000119 0.000000161 25 6 0.000000553 0.000000045 0.000000110 26 6 0.000000424 -0.000000001 0.000000152 27 6 0.000000767 0.000000114 0.000000203 28 6 0.000001241 0.000000112 0.000000321 29 6 0.000001358 0.000000087 0.000000379 30 6 0.000001015 0.000000112 0.000000251 31 6 0.000001625 0.000000111 0.000000304 32 1 -0.000000820 -0.000000490 -0.000000378 33 1 -0.000001338 -0.000000570 -0.000000526 34 1 -0.000000977 0.000000501 0.000000059 35 1 -0.000000016 0.000000996 0.000000565 36 1 0.000000359 -0.000000050 0.000000028 37 1 -0.000000482 -0.000000091 -0.000000042 38 1 0.000000087 -0.000000067 -0.000000009 39 1 0.000000690 0.000000039 0.000000161 40 1 0.000001731 0.000000148 0.000000402 41 1 0.000001119 0.000000093 0.000000218 42 1 0.000000005 -0.000000682 -0.000000328 43 1 -0.000000446 -0.000000849 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000071 Search for a local minimum. Step number 207 out of a maximum of 236 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 207 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.42724682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59347 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00005 -0.00005 -3.05953 D80 0.08189 -0.00000 0.00000 -0.00005 -0.00005 0.08184 D81 0.09464 -0.00000 0.00000 -0.00005 -0.00005 0.09459 D82 -3.04718 -0.00000 0.00000 -0.00005 -0.00005 -3.04723 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.858332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230148 5.329646 7.763652 2 9 0 -0.202205 7.355339 1.467781 3 9 0 3.056407 10.102786 4.835381 4 8 0 2.796170 5.892593 5.092506 5 1 0 1.848827 5.714507 5.058421 6 7 0 4.823086 6.250519 1.485231 7 7 0 4.793579 8.246677 2.542663 8 7 0 4.713248 7.233154 3.432936 9 7 0 1.924711 7.702225 8.771194 10 7 0 -0.168765 9.200849 15.905138 11 6 0 4.861746 7.604489 1.395128 12 6 0 4.718901 6.055224 2.782120 13 6 0 4.478859 7.502951 4.825538 14 6 0 2.993715 7.285386 5.184842 15 6 0 2.087084 8.056254 4.170715 16 6 0 1.292215 7.347446 3.270815 17 6 0 0.558513 8.047940 2.330417 18 6 0 0.530548 9.442666 2.312200 19 6 0 1.358782 10.109755 3.179681 20 6 0 2.142538 9.441784 4.068038 21 6 0 2.642665 7.810298 6.510543 22 6 0 2.259812 7.094262 7.630109 23 6 0 1.764511 5.490334 9.380838 24 6 0 1.654695 6.828314 9.751698 25 6 0 1.266121 7.316116 11.080968 26 6 0 1.071122 6.442370 12.153567 27 6 0 0.701833 6.923078 13.395553 28 6 0 0.522755 8.296412 13.582286 29 6 0 0.718293 9.178831 12.516168 30 6 0 1.087168 8.688149 11.278278 31 6 0 0.141115 8.796497 14.864431 32 1 0 4.948560 8.130804 0.459504 33 1 0 4.647522 5.110864 3.293009 34 1 0 1.282540 6.268979 3.235248 35 1 0 -0.184781 9.941765 1.667771 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583629 4.618164 9.986175 38 1 0 1.213113 5.378375 12.028441 39 1 0 0.553205 6.244523 14.222600 40 1 0 0.579397 10.239681 12.664870 41 1 0 1.240874 9.359633 10.446730 42 1 0 4.764459 8.531466 5.012096 43 1 0 5.076216 6.831574 5.439855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787887 4.926308 4.226058 0.000000 5 H 2.758949 4.448793 4.556862 0.964538 0.000000 6 N 6.854918 5.145336 5.402280 4.153183 4.679872 7 N 6.506841 5.187265 3.423371 4.004129 4.627362 8 N 5.342680 5.295134 3.598161 2.868181 3.626761 9 N 2.595683 7.614719 4.747004 4.191295 4.212062 10 N 9.328708 14.554871 11.565238 11.689671 11.570502 11 C 7.256605 5.070598 4.619100 4.568129 5.105823 12 C 5.615693 5.256908 4.833480 3.010187 3.678988 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325390 4.902585 2.839683 1.409760 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515665 16 C 5.013663 2.341855 3.626588 2.774353 2.484319 17 C 6.301073 1.342583 4.091053 4.157134 3.814685 18 C 7.037322 2.367890 3.630725 5.046401 4.814432 19 C 6.679934 3.599179 2.371354 4.848653 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867780 21 C 2.809642 5.807730 2.869295 2.389976 2.670426 22 C 1.769911 6.641082 4.182856 2.858517 2.947238 23 C 1.690542 8.364370 6.603400 4.428987 4.329048 24 C 2.555285 8.505828 6.071008 4.887393 4.827536 25 C 3.984972 9.724756 7.069513 6.342645 6.259055 26 C 4.674703 10.800041 8.419967 7.289487 7.174657 27 C 6.049222 11.969790 9.430329 8.624891 8.502000 28 C 6.750807 12.172609 9.283895 9.111702 9.004497 29 C 6.299869 11.235626 8.081767 8.380197 8.300460 30 C 4.993850 9.984223 6.884040 6.999971 6.936086 31 C 8.173383 13.478317 10.525548 10.534348 10.419826 32 H 8.281716 5.305502 5.159192 5.577372 6.049534 33 H 5.087063 5.647033 5.461671 2.697553 3.363593 34 H 4.720884 2.551193 4.517201 2.425314 1.987984 35 H 8.016439 2.594204 4.534863 6.083640 5.788072 36 H 3.753275 6.103107 2.210056 3.368147 3.631954 37 H 2.421529 9.123835 7.666866 5.200233 5.055201 38 H 4.384650 10.836929 8.801017 7.132859 7.007017 39 H 6.735514 12.825363 10.453328 9.408154 9.270476 40 H 7.131295 11.589009 8.213112 9.008438 8.941293 41 H 4.941495 9.312421 5.944381 6.565594 6.533791 42 H 4.923967 6.213952 2.327600 3.293065 4.054418 43 H 3.969373 6.626721 3.891767 2.490169 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974540 6.879057 6.040941 0.000000 10 N 15.542095 14.286043 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939905 15.440038 12 C 1.315643 2.205761 1.345776 6.810956 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254957 3.338367 2.455340 3.765428 11.339974 15 C 4.237712 3.164163 2.849306 4.616938 12.003984 16 C 4.105923 3.687597 3.426779 5.547981 12.852847 17 C 4.704428 4.245035 4.375071 6.593149 13.642989 18 C 5.412906 4.433614 4.861375 6.833113 13.613062 19 C 5.455846 3.959126 4.426218 6.114041 12.848998 20 C 4.903101 3.283758 3.448181 5.019282 12.063047 21 C 5.695692 4.534416 3.753941 2.374380 9.904351 22 C 6.711319 5.799150 4.863631 1.335660 8.877600 23 C 8.501375 7.970779 6.863673 2.299955 7.750610 24 C 8.871698 7.989652 7.031742 1.340902 6.842422 25 C 10.289104 9.285018 8.389396 2.432669 5.374358 26 C 11.310500 10.463349 9.483661 3.708948 4.818798 27 C 12.621126 11.673882 10.744363 4.846359 3.499171 28 C 13.000663 11.837047 11.031774 5.046299 2.586861 29 C 12.128722 10.814235 10.111896 4.202456 3.503208 30 C 10.761174 9.499649 8.764408 2.821168 4.821624 31 C 14.401592 13.182325 12.410782 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306428 33 H 2.144224 3.227642 2.127913 6.643746 14.106395 34 H 3.949476 4.088808 3.569099 5.754414 13.085421 35 H 6.223933 5.331307 5.868822 7.741067 14.256642 36 H 6.175007 4.658646 4.145982 2.549177 9.697102 37 H 9.242549 8.881203 7.718655 3.332260 7.688043 38 H 11.178184 10.536929 9.464346 4.064026 5.616909 39 H 13.434004 12.586116 11.606041 5.807215 3.477360 40 H 12.605817 11.144078 10.552560 4.838312 3.483999 41 H 10.139392 8.736970 8.110030 2.453987 5.639726 42 H 4.200586 2.485971 2.044989 4.783579 11.976775 43 H 4.005090 3.236683 2.078638 4.667745 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549091 2.561729 1.394291 17 C 4.425972 4.635060 4.678862 3.828764 2.392340 18 C 4.793662 5.407207 5.066411 4.355814 2.792672 19 C 4.661732 5.280878 4.386245 3.830240 2.393624 20 C 4.232516 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775352 5.534412 3.599558 2.560171 3.594812 23 C 8.822363 7.251938 5.671779 4.726472 5.816647 24 C 8.984425 7.652584 5.718225 4.781011 5.730809 25 C 10.335724 9.076476 7.034700 6.144089 6.998099 26 C 11.465747 10.063805 8.150921 7.278061 8.207480 27 C 12.719253 11.381343 9.383355 8.532278 9.396843 28 C 12.955015 11.801446 9.641627 8.811633 9.543714 29 C 11.971813 10.977863 8.723315 7.906392 8.531141 30 C 10.634773 9.607625 7.385534 6.537020 7.205316 31 C 14.322268 13.208063 11.012205 10.203687 10.894509 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240324 3.472692 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137495 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663012 37 H 9.668004 7.987082 6.583050 5.670558 6.774475 38 H 11.460168 9.911766 8.189062 7.324075 8.347378 39 H 13.599892 12.176757 10.261539 9.419159 10.328385 40 H 12.340577 11.502779 9.173365 8.396881 8.898941 41 H 9.905692 9.042236 6.747563 5.921353 6.465542 42 H 3.735131 3.332663 1.083611 2.172116 2.846416 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764614 2.369127 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540309 4.676924 4.975113 4.246234 2.979549 22 C 4.472560 5.647181 6.065106 5.450813 4.267666 23 C 6.403461 7.596329 8.192023 7.743256 6.631946 24 C 6.511738 7.600297 7.965217 7.351655 6.274728 25 C 7.810260 8.809564 9.052877 8.381130 7.380228 26 C 8.931479 9.966689 10.302742 9.698613 8.690236 27 C 10.150811 11.123088 11.367426 10.721499 9.768421 28 C 10.383594 11.254668 11.328230 10.592513 9.718873 29 C 9.442453 10.249584 10.209105 9.404618 8.571379 30 C 8.121514 8.986298 9.014969 8.226907 7.325936 31 C 11.740388 12.563282 12.574884 11.821199 10.999282 32 H 4.678245 4.772808 4.967121 4.919565 4.755412 33 H 4.032478 5.125719 6.056069 5.984777 5.062853 34 H 1.079096 2.123119 3.389660 3.841934 3.391139 35 H 3.388475 2.139663 1.084475 2.167183 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678721 37 H 7.254651 8.451323 9.125497 8.748514 7.655328 38 H 8.976609 10.080017 10.554131 10.035324 8.985719 39 H 11.031961 12.028148 12.332325 11.727533 10.763995 40 H 9.855019 10.564330 10.383419 9.518042 8.774143 41 H 7.452871 8.249890 8.165907 7.306612 6.442628 42 H 4.060842 5.011504 5.103501 4.177005 2.931620 43 H 4.391983 5.617631 6.104353 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527813 2.222169 1.392762 0.000000 25 C 4.798737 3.597926 2.544074 1.468298 0.000000 26 C 6.015371 4.722247 3.012504 2.501696 1.397113 27 C 7.208144 5.974692 4.393173 3.767573 2.414581 28 C 7.398639 6.315927 5.202710 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779562 2.472148 1.397651 31 C 8.775978 7.727994 6.605749 5.683723 4.215656 32 H 6.483437 7.727960 9.833639 9.944390 11.271183 33 H 4.653914 5.333429 6.746659 7.322657 8.772076 34 H 3.866932 4.577222 6.213442 6.550990 7.915307 35 H 5.999171 7.045125 9.116270 8.855909 9.879648 36 H 1.080493 2.085921 4.455653 3.866039 4.915661 37 H 4.836455 3.484155 1.076955 2.223689 2.928879 38 H 6.197181 4.835821 2.706727 2.735118 2.157627 39 H 8.142070 6.862615 5.047644 4.641449 3.395056 40 H 6.930708 6.169787 5.894544 4.613053 3.395227 41 H 4.456346 3.755461 4.047443 2.657422 2.139827 42 H 2.695818 3.897795 6.110162 5.919053 7.109617 43 H 2.833098 3.577478 5.319555 5.504436 6.824498 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435290 13.668747 13.850002 12.820167 11.500732 33 H 9.647436 10.996089 11.533890 10.819143 9.446565 34 H 8.922509 10.197885 10.571137 9.742746 8.401243 35 H 11.125420 12.142464 12.048380 10.912623 9.775032 36 H 6.239740 7.306054 7.292040 6.200284 4.906156 37 H 2.878885 4.208806 5.252330 5.286715 4.298928 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306965 9.453793 9.565326 8.549950 7.267190 43 H 7.827272 9.079468 9.443460 8.635701 7.310715 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953355 4.152037 0.000000 34 H 11.955296 4.960932 3.559167 0.000000 35 H 13.250271 5.575902 7.023543 4.254335 0.000000 36 H 8.606509 6.628861 5.417396 4.505786 5.822958 37 H 6.583062 10.696675 7.377579 6.956354 10.033138 38 H 4.568980 12.464739 9.390127 8.838452 11.407108 39 H 2.663520 14.570518 11.726234 11.011559 13.108697 40 H 2.667009 13.134227 11.431805 10.255664 11.027643 41 H 4.587230 10.723881 8.990717 7.845976 8.912996 42 H 10.886416 4.573895 3.830071 4.516613 6.137461 43 H 10.818447 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592721 2.210442 0.000000 39 H 8.304761 4.653398 2.449495 0.000000 40 H 6.521203 6.307563 4.943575 4.288181 0.000000 41 H 4.095037 4.776099 4.284040 4.943075 2.476325 42 H 2.679643 7.083296 8.472493 10.382589 8.888065 43 H 3.386478 6.145436 7.774626 9.896407 9.167193 41 42 43 41 H 0.000000 42 H 6.529683 0.000000 43 H 6.794831 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429268831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076775836 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000046 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1170 781. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000000016 -0.000000055 2 9 -0.000000994 0.000001007 0.000000259 3 9 0.000000487 -0.000000132 0.000000064 4 8 -0.000000930 -0.000000019 -0.000000183 5 1 -0.000000775 0.000000228 -0.000000086 6 7 -0.000001292 -0.000000507 -0.000000466 7 7 -0.000000410 -0.000000508 -0.000000280 8 7 -0.000000677 -0.000000584 -0.000000413 9 7 0.000000285 -0.000000267 0.000000241 10 7 0.000001889 0.000000169 0.000000442 11 6 -0.000000849 -0.000000629 -0.000000455 12 6 -0.000001063 -0.000000544 -0.000000518 13 6 -0.000000288 -0.000000528 -0.000000336 14 6 -0.000000470 -0.000000366 -0.000000073 15 6 -0.000000228 0.000000242 0.000000073 16 6 -0.000000572 0.000000426 0.000000213 17 6 -0.000000593 0.000000560 0.000000275 18 6 -0.000000324 0.000000606 0.000000115 19 6 0.000000387 0.000001263 0.000000456 20 6 0.000000297 -0.000000133 0.000000244 21 6 -0.000000035 -0.000000123 0.000000187 22 6 -0.000000002 -0.000000059 -0.000000168 23 6 -0.000000296 0.000000080 -0.000000057 24 6 0.000000225 0.000000114 -0.000000176 25 6 0.000000567 -0.000000011 0.000000121 26 6 0.000000507 0.000000073 -0.000000098 27 6 0.000000863 -0.000000257 0.000000104 28 6 0.000001261 0.000000095 0.000000211 29 6 0.000001390 0.000000247 0.000000042 30 6 0.000001035 -0.000000088 0.000000157 31 6 0.000001507 0.000000280 0.000000748 32 1 -0.000000822 -0.000000458 -0.000000400 33 1 -0.000001330 -0.000000518 -0.000000567 34 1 -0.000000983 0.000000528 0.000000034 35 1 -0.000000145 0.000001146 0.000000405 36 1 0.000000386 -0.000000223 -0.000000026 37 1 -0.000000435 0.000000118 -0.000000188 38 1 0.000000107 0.000000072 0.000000048 39 1 0.000000714 0.000000059 0.000000228 40 1 0.000001677 0.000000170 0.000000443 41 1 0.000001054 0.000000033 0.000000318 42 1 0.000000000 -0.000000739 -0.000000355 43 1 -0.000000501 -0.000000808 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000094 Search for a local minimum. Step number 208 out of a maximum of 236 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 208 DE= 1.82D-11 DEPred=-7.86D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-8.76570999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23845 0.76155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 0.00000 2.57786 R5 1.82271 -0.00000 -0.00000 0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 -0.00000 0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 -0.00000 0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 -0.00000 0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 -0.00000 0.00000 -0.00000 2.05709 R21 2.95467 0.00000 -0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 -0.00000 0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59347 0.00000 0.00000 -0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 0.00000 2.57005 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 -0.00000 0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 -0.00000 0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 -0.00000 0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 -0.00000 0.00000 -0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 -0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 -0.00000 0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 -0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 0.00000 -0.00000 1.91923 A18 1.92552 0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 0.00000 2.11304 A29 2.07333 0.00000 -0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 -0.00000 0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 0.00000 2.13466 A32 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 A33 2.06703 0.00000 -0.00000 0.00000 -0.00000 2.06703 A34 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 -0.00000 0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 -0.00000 0.00000 2.11142 A43 2.22931 -0.00000 -0.00000 0.00000 -0.00000 2.22931 A44 2.04364 0.00000 -0.00000 0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 0.00000 2.19187 A48 2.12395 0.00000 -0.00000 0.00000 -0.00000 2.12395 A49 1.94739 0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 -0.00000 -0.00000 0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 0.00000 2.09296 A54 2.19086 -0.00000 -0.00000 0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 -0.00000 0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 0.00000 2.08023 A58 2.10563 0.00000 -0.00000 0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 0.00000 2.09507 A65 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 -0.00000 0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 -0.00000 0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 -0.00000 0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 -0.00000 -0.00000 -0.00000 3.13000 D5 -2.86442 0.00000 0.00000 -0.00000 0.00000 -2.86442 D6 -0.79350 -0.00000 0.00000 -0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 -0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 -0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 -0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 0.00000 -0.00000 -0.87880 D32 -2.93215 -0.00000 -0.00000 0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 -0.00000 0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 -0.00000 0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 -0.00000 0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 -0.00000 0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 -0.00000 0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 -0.00000 0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 -0.00000 0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 -0.00000 0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 -0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 0.00000 0.08881 D46 -3.02923 0.00000 -0.00000 0.00000 -0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 -0.00000 0.00000 -1.97922 D48 1.18593 0.00000 -0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 -0.00000 0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 -0.00000 0.00000 -0.00000 -3.10281 D64 0.10907 -0.00000 -0.00000 0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 -0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 -0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 -0.00000 0.00000 0.00000 0.09396 D72 -3.10405 0.00000 -0.00000 0.00000 -0.00000 -3.10405 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 -0.00000 0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05953 0.00000 0.00004 0.00000 0.00004 -3.05949 D80 0.08184 0.00000 0.00004 0.00000 0.00004 0.08188 D81 0.09459 0.00000 0.00004 0.00000 0.00004 0.09463 D82 -3.04723 0.00000 0.00004 0.00000 0.00004 -3.04719 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 -0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.630017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230134 5.329646 7.763649 2 9 0 -0.202203 7.355358 1.467777 3 9 0 3.056419 10.102785 4.835385 4 8 0 2.796160 5.892593 5.092504 5 1 0 1.848817 5.714512 5.058417 6 7 0 4.823081 6.250510 1.485233 7 7 0 4.793584 8.246668 2.542665 8 7 0 4.713247 7.233145 3.432938 9 7 0 1.924710 7.702226 8.771194 10 7 0 -0.168762 9.200846 15.905140 11 6 0 4.861749 7.604480 1.395130 12 6 0 4.718895 6.055215 2.782121 13 6 0 4.478858 7.502943 4.825539 14 6 0 2.993713 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292215 7.347455 3.270813 17 6 0 0.558518 8.047954 2.330415 18 6 0 0.530561 9.442680 2.312198 19 6 0 1.358797 10.109764 3.179681 20 6 0 2.142548 9.441788 4.068038 21 6 0 2.642665 7.810297 6.510544 22 6 0 2.259807 7.094262 7.630108 23 6 0 1.764499 5.490335 9.380836 24 6 0 1.654691 6.828315 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071163 6.442373 12.153576 27 6 0 0.701875 6.923081 13.395564 28 6 0 0.522756 8.296410 13.582287 29 6 0 0.718252 9.178826 12.516159 30 6 0 1.087127 8.688145 11.278268 31 6 0 0.141117 8.796495 14.864433 32 1 0 4.948565 8.130795 0.459506 33 1 0 4.647512 5.110856 3.293010 34 1 0 1.282535 6.268989 3.235245 35 1 0 -0.184764 9.941783 1.667768 36 1 0 2.662074 8.883322 6.635869 37 1 0 1.583610 4.618165 9.986172 38 1 0 1.213189 5.378382 12.028458 39 1 0 0.553280 6.244528 14.222618 40 1 0 0.579325 10.239673 12.664854 41 1 0 1.240802 9.359628 10.446712 42 1 0 4.764463 8.531455 5.012098 43 1 0 5.076211 6.831561 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660419 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758950 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402281 4.153182 4.679871 7 N 6.506840 5.187264 3.423372 4.004129 4.627361 8 N 5.342679 5.295134 3.598162 2.868182 3.626761 9 N 2.595683 7.614721 4.747004 4.191295 4.212064 10 N 9.328707 14.554875 11.565240 11.689670 11.570503 11 C 7.256604 5.070596 4.619101 4.568128 5.105822 12 C 5.615692 5.256908 4.833481 3.010187 3.678988 13 C 4.290976 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013663 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157133 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814432 19 C 6.679934 3.599179 2.371354 4.848653 4.804998 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869295 2.389976 2.670427 22 C 1.769911 6.641083 4.182856 2.858516 2.947239 23 C 1.690542 8.364372 6.603399 4.428987 4.329050 24 C 2.555285 8.505831 6.071007 4.887393 4.827538 25 C 3.984971 9.724759 7.069512 6.342645 6.259057 26 C 4.674702 10.800060 8.419964 7.289486 7.174665 27 C 6.049221 11.969808 9.430327 8.624890 8.502007 28 C 6.750806 12.172612 9.283896 9.111702 9.004498 29 C 6.299868 11.235614 8.081771 8.380196 8.300456 30 C 4.993850 9.984209 6.884044 6.999970 6.936081 31 C 8.173382 13.478321 10.525549 10.534348 10.419827 32 H 8.281715 5.305500 5.159193 5.577371 6.049533 33 H 5.087062 5.647034 5.461672 2.697554 3.363593 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210055 3.368147 3.631955 37 H 2.421530 9.123837 7.666866 5.200233 5.055203 38 H 4.384649 10.836962 8.801010 7.132858 7.007030 39 H 6.735513 12.825391 10.453325 9.408153 9.270486 40 H 7.131294 11.588985 8.213119 9.008437 8.941285 41 H 4.941494 9.312391 5.944388 6.565593 6.533779 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969372 6.626721 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134282 14 C 4.254957 3.338367 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003986 16 C 4.105922 3.687596 3.426779 5.547982 12.852849 17 C 4.704427 4.245034 4.375071 6.593151 13.642993 18 C 5.412906 4.433613 4.861375 6.833115 13.613067 19 C 5.455847 3.959126 4.426219 6.114042 12.849003 20 C 4.903101 3.283758 3.448181 5.019283 12.063050 21 C 5.695691 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877601 23 C 8.501373 7.970778 6.863672 2.299955 7.750608 24 C 8.871696 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285017 8.389395 2.432669 5.374358 26 C 11.310494 10.463341 9.483651 3.708946 4.818798 27 C 12.621120 11.673876 10.744355 4.846358 3.499171 28 C 13.000662 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814242 10.111903 4.202458 3.503208 30 C 10.761178 9.499657 8.764416 2.821170 4.821625 31 C 14.401591 13.182326 12.410783 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949475 4.088807 3.569099 5.754415 13.085423 35 H 6.223932 5.331305 5.868821 7.741070 14.256648 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242548 8.881202 7.718655 3.332259 7.688039 38 H 11.178172 10.536914 9.464329 4.064023 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477361 40 H 12.605825 11.144090 10.552573 4.838314 3.483999 41 H 10.139401 8.736985 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976775 43 H 4.005090 3.236684 2.078638 4.667743 11.943425 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678862 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661731 5.280879 4.386245 3.830240 2.393624 20 C 4.232516 4.445225 3.129101 2.573287 1.390435 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599558 2.560171 3.594813 23 C 8.822362 7.251936 5.671778 4.726472 5.816648 24 C 8.984424 7.652583 5.718223 4.781011 5.730810 25 C 10.335723 9.076474 7.034699 6.144089 6.998100 26 C 11.465741 10.063797 8.150910 7.278058 8.207486 27 C 12.719248 11.381336 9.383345 8.532276 9.396848 28 C 12.955015 11.801445 9.641627 8.811633 9.543715 29 C 11.971818 10.977868 8.723324 7.906394 8.531138 30 C 10.634779 9.607631 7.385544 6.537022 7.205312 31 C 14.322269 13.208063 11.012205 10.203688 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777322 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870562 36 H 5.825749 5.203852 2.912636 2.183774 2.663012 37 H 9.668003 7.987082 6.583049 5.670557 6.774476 38 H 11.460156 9.911752 8.189041 7.324070 8.347386 39 H 13.599884 12.176747 10.261524 9.419156 10.328393 40 H 12.340587 11.502788 9.173381 8.396885 8.898936 41 H 9.905703 9.042247 6.747583 5.921357 6.465533 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764614 2.369127 1.372408 0.000000 20 C 2.396845 2.733361 2.383585 1.360013 0.000000 21 C 3.540309 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450814 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631947 24 C 6.511740 7.600299 7.965219 7.351657 6.274729 25 C 7.810262 8.809567 9.052880 8.381133 7.380230 26 C 8.931491 9.966704 10.302758 9.698623 8.690241 27 C 10.150821 11.123102 11.367441 10.721509 9.768426 28 C 10.383597 11.254671 11.328234 10.592517 9.718875 29 C 9.442446 10.249575 10.209097 9.404614 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740391 12.563286 12.574888 11.821203 10.999285 32 H 4.678244 4.772806 4.967119 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841935 3.391139 35 H 3.388475 2.139664 1.084475 2.167183 3.380485 36 H 3.944490 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655329 38 H 8.976627 10.080042 10.554156 10.035339 8.985725 39 H 11.031977 12.028170 12.332348 11.727547 10.764002 40 H 9.855006 10.564312 10.383403 9.518033 8.774140 41 H 7.452853 8.249866 8.165884 7.306598 6.442622 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527812 2.222169 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271183 33 H 4.653914 5.333428 6.746658 7.322656 8.772074 34 H 3.866932 4.577222 6.213444 6.550992 7.915309 35 H 5.999172 7.045127 9.116274 8.855913 9.879652 36 H 1.080493 2.085921 4.455653 3.866039 4.915661 37 H 4.836455 3.484155 1.076955 2.223689 2.928877 38 H 6.197176 4.835818 2.706728 2.735117 2.157627 39 H 8.142067 6.862614 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897795 6.110161 5.919051 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647427 10.996081 11.533888 10.819147 9.446570 34 H 8.922521 10.197896 10.571139 9.742738 8.401234 35 H 11.125440 12.142483 12.048386 10.912614 9.775021 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878885 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306951 9.453782 9.565326 8.549962 7.267203 43 H 7.827255 9.079453 9.443458 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955298 4.960930 3.559168 0.000000 35 H 13.250278 5.575899 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505786 5.822960 37 H 6.583058 10.696675 7.377578 6.956356 10.033140 38 H 4.568981 12.464728 9.390112 8.838472 11.407138 39 H 2.663520 14.570511 11.726222 11.011575 13.108725 40 H 2.667009 13.134236 11.431814 10.255651 11.027623 41 H 4.587230 10.723890 8.990728 7.845958 8.912969 42 H 10.886417 4.573895 3.830071 4.516612 6.137461 43 H 10.818445 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592714 2.210447 0.000000 39 H 8.304758 4.653398 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083296 8.472468 10.382571 8.888085 43 H 3.386477 6.145435 7.774596 9.896384 9.167213 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794857 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429229093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076736091 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2684 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000612 -0.000000019 -0.000000042 2 9 -0.000000952 0.000001029 0.000000290 3 9 0.000000536 -0.000000104 0.000000092 4 8 -0.000000877 -0.000000070 -0.000000195 5 1 -0.000000821 0.000000215 -0.000000077 6 7 -0.000001248 -0.000000509 -0.000000509 7 7 -0.000000456 -0.000000558 -0.000000326 8 7 -0.000000660 -0.000000587 -0.000000427 9 7 0.000000329 -0.000000174 0.000000032 10 7 0.000001894 0.000000169 0.000000442 11 6 -0.000000844 -0.000000536 -0.000000427 12 6 -0.000001114 -0.000000536 -0.000000469 13 6 -0.000000328 -0.000000586 -0.000000321 14 6 -0.000000409 -0.000000163 -0.000000069 15 6 -0.000000190 0.000000071 0.000000136 16 6 -0.000000600 0.000000482 0.000000141 17 6 -0.000000584 0.000000705 0.000000274 18 6 -0.000000262 0.000000606 0.000000211 19 6 0.000000269 0.000001100 0.000000317 20 6 0.000000213 -0.000000066 0.000000183 21 6 -0.000000044 -0.000000149 0.000000079 22 6 -0.000000020 -0.000000022 -0.000000096 23 6 -0.000000263 -0.000000007 -0.000000146 24 6 0.000000220 0.000000055 -0.000000077 25 6 0.000000554 0.000000014 0.000000129 26 6 0.000000450 0.000000021 0.000000069 27 6 0.000000781 0.000000069 0.000000185 28 6 0.000001247 0.000000095 0.000000296 29 6 0.000001364 0.000000099 0.000000326 30 6 0.000001023 0.000000051 0.000000230 31 6 0.000001609 0.000000134 0.000000365 32 1 -0.000000820 -0.000000467 -0.000000406 33 1 -0.000001339 -0.000000546 -0.000000543 34 1 -0.000000987 0.000000514 0.000000051 35 1 -0.000000107 0.000001111 0.000000461 36 1 0.000000371 -0.000000218 -0.000000016 37 1 -0.000000450 0.000000053 -0.000000137 38 1 0.000000083 0.000000015 0.000000015 39 1 0.000000700 0.000000064 0.000000149 40 1 0.000001723 0.000000125 0.000000406 41 1 0.000001097 0.000000053 0.000000278 42 1 0.000000005 -0.000000725 -0.000000353 43 1 -0.000000482 -0.000000807 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000053 Search for a local minimum. Step number 209 out of a maximum of 236 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 209 DE= -1.14D-11 DEPred=-2.63D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.71240420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96470 0.03530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 -0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 -0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 -0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 -0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 0.00000 -0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 -0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 -0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 -0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 -0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 -0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 -0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86442 0.00000 -0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 -0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 0.00000 0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 0.00000 -0.01042 D29 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 -0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 -0.00000 -0.00000 0.00000 0.00000 -1.97922 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 -0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 -0.00000 0.00000 0.00000 -0.06911 D61 0.07363 -0.00000 -0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 -0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 -0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 -0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 -0.00000 0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 -0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 -0.00000 -0.00000 0.00000 -0.00000 -3.05949 D80 0.08188 -0.00000 -0.00000 0.00000 -0.00000 0.08187 D81 0.09463 -0.00000 -0.00000 -0.00000 -0.00000 0.09463 D82 -3.04719 -0.00000 -0.00000 -0.00000 -0.00000 -3.04719 D83 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 -0.00000 0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.172997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202202 7.355357 1.467775 3 9 0 3.056416 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058415 6 7 0 4.823083 6.250509 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713247 7.233146 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604479 1.395131 12 6 0 4.718896 6.055215 2.782123 13 6 0 4.478857 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170714 16 6 0 1.292216 7.347454 3.270812 17 6 0 0.558519 8.047953 2.330413 18 6 0 0.530561 9.442679 2.312197 19 6 0 1.358796 10.109765 3.179681 20 6 0 2.142546 9.441788 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764499 5.490336 9.380836 24 6 0 1.654690 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071162 6.442373 12.153576 27 6 0 0.701874 6.923080 13.395563 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718255 9.178826 12.516160 30 6 0 1.087129 8.688146 11.278269 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948568 8.130793 0.459507 33 1 0 4.647513 5.110856 3.293012 34 1 0 1.282536 6.268988 3.235243 35 1 0 -0.184764 9.941782 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213187 5.378382 12.028456 39 1 0 0.553279 6.244527 14.222617 40 1 0 0.579328 10.239673 12.664856 41 1 0 1.240804 9.359628 10.446714 42 1 0 4.764461 8.531457 5.012098 43 1 0 5.076209 6.831563 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402283 4.153183 4.679870 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342678 5.295134 3.598163 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565238 11.689669 11.570505 11 C 7.256604 5.070596 4.619104 4.568128 5.105821 12 C 5.615691 5.256908 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428985 4.329051 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674701 10.800061 8.419961 7.289485 7.174666 27 C 6.049220 11.969810 9.430325 8.624889 8.502008 28 C 6.750805 12.172615 9.283895 9.111701 9.004500 29 C 6.299868 11.235617 8.081769 8.380195 8.300458 30 C 4.993849 9.984212 6.884042 6.999970 6.936083 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281714 5.305500 5.159196 5.577371 6.049532 33 H 5.087060 5.647035 5.461672 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123837 7.666863 5.200232 5.055204 38 H 4.384648 10.836962 8.801008 7.132856 7.007031 39 H 6.735512 12.825392 10.453323 9.408152 9.270487 40 H 7.131294 11.588990 8.213118 9.008437 8.941287 41 H 4.941494 9.312395 5.944386 6.565593 6.533782 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245034 4.375070 6.593152 13.642996 18 C 5.412907 4.433613 4.861375 6.833115 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849004 20 C 4.903103 3.283759 3.448182 5.019283 12.063051 21 C 5.695692 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310492 10.463340 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499656 8.764415 2.821170 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088806 3.569098 5.754416 13.085425 35 H 6.223933 5.331305 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718653 3.332259 7.688039 38 H 11.178170 10.536913 9.464327 4.064022 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477360 40 H 12.605825 11.144090 10.552572 4.838314 3.483999 41 H 10.139401 8.736984 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585915 2.540772 1.563544 0.000000 16 C 4.040522 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635061 4.678861 3.828764 2.392340 18 C 4.793661 5.407208 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465740 10.063795 8.150908 7.278057 8.207485 27 C 12.719247 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977867 8.723323 7.906394 8.531139 30 C 10.634779 9.607630 7.385542 6.537021 7.205313 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472692 3.777321 2.786058 2.171806 35 H 5.568179 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668001 7.987080 6.583047 5.670556 6.774475 38 H 11.460154 9.911749 8.189040 7.324069 8.347385 39 H 13.599882 12.176745 10.261522 9.419155 10.328393 40 H 12.340587 11.502787 9.173379 8.396885 8.898937 41 H 9.905703 9.042246 6.747582 5.921357 6.465535 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381134 7.380229 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721509 9.768426 28 C 10.383598 11.254673 11.328236 10.592518 9.718876 29 C 9.442448 10.249577 10.209100 9.404616 8.571378 30 C 8.121508 8.986289 9.014962 8.226903 7.325934 31 C 11.740392 12.563288 12.574891 11.821205 10.999285 32 H 4.678244 4.772807 4.967121 4.919567 4.755414 33 H 4.032479 5.125720 6.056070 5.984780 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976627 10.080041 10.554155 10.035339 8.985724 39 H 11.031977 12.028171 12.332348 11.727548 10.764001 40 H 9.855009 10.564316 10.383406 9.518035 8.774141 41 H 7.452856 8.249869 8.165887 7.306600 6.442623 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915311 35 H 5.999173 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668742 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819146 9.446569 34 H 8.922522 10.197897 10.571141 9.742741 8.401236 35 H 11.125441 12.142485 12.048389 10.912618 9.775024 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453780 9.565324 8.549960 7.267201 43 H 7.827252 9.079451 9.443456 8.635709 7.310725 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559168 0.000000 35 H 13.250281 5.575900 7.023544 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696673 7.377576 6.956356 10.033141 38 H 4.568981 12.464727 9.390109 8.838472 11.407138 39 H 2.663520 14.570510 11.726219 11.011576 13.108727 40 H 2.667009 13.134236 11.431813 10.255654 11.027628 41 H 4.587230 10.723891 8.990727 7.845961 8.912973 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472467 10.382570 8.888084 43 H 3.386476 6.145433 7.774594 9.896382 9.167211 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794855 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429721594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077228594 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2474 1688. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000048 -0.000000082 2 9 -0.000000924 0.000001090 0.000000375 3 9 0.000000505 -0.000000132 -0.000000025 4 8 -0.000000791 -0.000000111 -0.000000252 5 1 -0.000000896 0.000000221 -0.000000047 6 7 -0.000001338 -0.000000487 -0.000000519 7 7 -0.000000404 -0.000000557 -0.000000351 8 7 -0.000000599 -0.000000592 -0.000000387 9 7 0.000000352 -0.000000118 -0.000000039 10 7 0.000001871 0.000000180 0.000000376 11 6 -0.000000891 -0.000000484 -0.000000421 12 6 -0.000001101 -0.000000565 -0.000000487 13 6 -0.000000331 -0.000000631 -0.000000382 14 6 -0.000000340 -0.000000140 0.000000031 15 6 -0.000000197 0.000000104 0.000000105 16 6 -0.000000699 0.000000494 0.000000070 17 6 -0.000000598 0.000000784 0.000000223 18 6 -0.000000172 0.000000643 0.000000344 19 6 0.000000184 0.000000806 0.000000198 20 6 0.000000246 0.000000135 0.000000221 21 6 -0.000000003 -0.000000147 -0.000000061 22 6 -0.000000043 -0.000000042 0.000000005 23 6 -0.000000276 0.000000004 -0.000000108 24 6 0.000000204 -0.000000047 0.000000001 25 6 0.000000564 0.000000013 0.000000118 26 6 0.000000470 0.000000015 0.000000145 27 6 0.000000812 0.000000079 0.000000181 28 6 0.000001248 0.000000084 0.000000285 29 6 0.000001325 0.000000086 0.000000315 30 6 0.000000988 0.000000084 0.000000236 31 6 0.000001608 0.000000141 0.000000450 32 1 -0.000000829 -0.000000467 -0.000000405 33 1 -0.000001337 -0.000000581 -0.000000530 34 1 -0.000000982 0.000000481 0.000000057 35 1 -0.000000080 0.000001104 0.000000506 36 1 0.000000369 -0.000000173 -0.000000007 37 1 -0.000000467 0.000000027 -0.000000116 38 1 0.000000108 -0.000000002 0.000000019 39 1 0.000000715 0.000000066 0.000000155 40 1 0.000001699 0.000000134 0.000000398 41 1 0.000001087 0.000000060 0.000000252 42 1 0.000000016 -0.000000689 -0.000000336 43 1 -0.000000472 -0.000000823 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000072 Search for a local minimum. Step number 210 out of a maximum of 236 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 210 DE= 1.05D-11 DEPred=-1.17D-12 R=-8.92D+00 Trust test=-8.92D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.15009591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03955 0.96045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 0.00000 -0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R18 2.91661 0.00000 -0.00000 0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 -0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 -0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 0.00000 2.03920 R27 2.63641 0.00000 -0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 -0.00000 -0.00000 0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 0.00000 1.78383 A5 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 -0.00000 0.00000 -0.00000 2.01209 A10 2.15001 0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 -0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 -0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 -0.00000 0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 -0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 -0.00000 0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 0.00000 -0.00000 0.00000 -0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 -0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 -0.00000 0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 -0.00000 0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 -0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 -0.00000 0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 -0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 -0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 -0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 -0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08881 0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 -0.00000 -0.00000 -0.00000 -0.00000 -1.97922 D48 1.18592 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 -0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 0.00000 -0.02996 D54 3.03371 0.00000 -0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 0.00000 0.05184 D56 3.13472 0.00000 -0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 0.00000 -2.99257 D58 0.09031 0.00000 -0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 -0.00000 0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 -0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 -0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 -0.00000 0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 0.00000 0.00000 -0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 0.00000 0.00000 -0.00000 0.00000 -3.05949 D80 0.08187 0.00000 0.00000 -0.00000 0.00000 0.08188 D81 0.09463 0.00000 0.00000 -0.00000 0.00000 0.09463 D82 -3.04719 0.00000 0.00000 0.00000 0.00000 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D94 -0.00596 0.00000 -0.00000 0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 -0.00000 0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.281429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230134 5.329646 7.763649 2 9 0 -0.202204 7.355357 1.467779 3 9 0 3.056419 10.102784 4.835386 4 8 0 2.796161 5.892593 5.092505 5 1 0 1.848817 5.714512 5.058416 6 7 0 4.823082 6.250510 1.485232 7 7 0 4.793584 8.246668 2.542665 8 7 0 4.713247 7.233145 3.432937 9 7 0 1.924711 7.702227 8.771194 10 7 0 -0.168763 9.200845 15.905139 11 6 0 4.861749 7.604480 1.395129 12 6 0 4.718895 6.055215 2.782121 13 6 0 4.478859 7.502943 4.825539 14 6 0 2.993713 7.285384 5.184842 15 6 0 2.087087 8.056258 4.170715 16 6 0 1.292215 7.347454 3.270814 17 6 0 0.558518 8.047953 2.330416 18 6 0 0.530560 9.442680 2.312200 19 6 0 1.358797 10.109765 3.179683 20 6 0 2.142548 9.441788 4.068039 21 6 0 2.642666 7.810297 6.510544 22 6 0 2.259808 7.094262 7.630108 23 6 0 1.764500 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071162 6.442373 12.153575 27 6 0 0.701874 6.923080 13.395563 28 6 0 0.522756 8.296410 13.582286 29 6 0 0.718253 9.178826 12.516159 30 6 0 1.087128 8.688146 11.278268 31 6 0 0.141116 8.796494 14.864432 32 1 0 4.948566 8.130794 0.459506 33 1 0 4.647512 5.110856 3.293010 34 1 0 1.282535 6.268988 3.235245 35 1 0 -0.184766 9.941782 1.667769 36 1 0 2.662075 8.883322 6.635869 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213188 5.378383 12.028457 39 1 0 0.553279 6.244528 14.222617 40 1 0 0.579325 10.239674 12.664854 41 1 0 1.240803 9.359628 10.446713 42 1 0 4.764463 8.531455 5.012098 43 1 0 5.076211 6.831562 5.439856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758950 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145337 5.402281 4.153183 4.679870 7 N 6.506840 5.187265 3.423373 4.004129 4.627361 8 N 5.342679 5.295134 3.598162 2.868182 3.626760 9 N 2.595683 7.614719 4.747002 4.191295 4.212065 10 N 9.328706 14.554872 11.565239 11.689669 11.570504 11 C 7.256604 5.070598 4.619102 4.568129 5.105821 12 C 5.615692 5.256909 4.833481 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013662 2.341855 3.626588 2.774353 2.484317 17 C 6.301072 1.342583 4.091053 4.157133 3.814683 18 C 7.037321 2.367890 3.630725 5.046401 4.814431 19 C 6.679934 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869294 2.389976 2.670428 22 C 1.769911 6.641082 4.182854 2.858516 2.947240 23 C 1.690541 8.364370 6.603397 4.428986 4.329050 24 C 2.555285 8.505829 6.071005 4.887392 4.827538 25 C 3.984971 9.724757 7.069511 6.342644 6.259058 26 C 4.674701 10.800058 8.419962 7.289485 7.174665 27 C 6.049220 11.969805 9.430325 8.624889 8.502007 28 C 6.750805 12.172609 9.283895 9.111701 9.004499 29 C 6.299867 11.235612 8.081770 8.380195 8.300457 30 C 4.993849 9.984207 6.884043 6.999969 6.936082 31 C 8.173381 13.478318 10.525548 10.534347 10.419828 32 H 8.281715 5.305502 5.159194 5.577371 6.049532 33 H 5.087062 5.647035 5.461671 2.697554 3.363592 34 H 4.720884 2.551193 4.517201 2.425314 1.987982 35 H 8.016439 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210054 3.368147 3.631956 37 H 2.421529 9.123834 7.666864 5.200232 5.055203 38 H 4.384648 10.836959 8.801008 7.132856 7.007030 39 H 6.735512 12.825388 10.453323 9.408152 9.270486 40 H 7.131294 11.588984 8.213118 9.008437 8.941286 41 H 4.941494 9.312390 5.944387 6.565593 6.533781 42 H 4.923966 6.213951 2.327599 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286044 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810955 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616937 12.003985 16 C 4.105923 3.687597 3.426779 5.547981 12.852848 17 C 4.704428 4.245035 4.375071 6.593150 13.642991 18 C 5.412907 4.433614 4.861375 6.833113 13.613065 19 C 5.455849 3.959127 4.426220 6.114041 12.849001 20 C 4.903102 3.283759 3.448181 5.019282 12.063049 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970777 6.863672 2.299955 7.750608 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310493 10.463341 9.483651 3.708946 4.818798 27 C 12.621120 11.673875 10.744355 4.846358 3.499171 28 C 13.000662 11.837047 11.031774 5.046300 2.586861 29 C 12.128726 10.814242 10.111903 4.202458 3.503208 30 C 10.761179 9.499657 8.764416 2.821170 4.821624 31 C 14.401591 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106393 34 H 3.949476 4.088808 3.569099 5.754415 13.085422 35 H 6.223933 5.331306 5.868822 7.741068 14.256646 36 H 6.175007 4.658646 4.145981 2.549177 9.697105 37 H 9.242548 8.881202 7.718654 3.332259 7.688038 38 H 11.178171 10.536913 9.464328 4.064022 5.616910 39 H 13.433995 12.586105 11.606028 5.807213 3.477361 40 H 12.605825 11.144091 10.552574 4.838315 3.483999 41 H 10.139401 8.736985 8.110046 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783578 11.976776 43 H 4.005090 3.236683 2.078638 4.667743 11.943426 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694705 3.549090 2.561728 1.394291 17 C 4.425972 4.635061 4.678862 3.828764 2.392340 18 C 4.793662 5.407208 5.066410 4.355814 2.792673 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599558 2.560170 3.594812 23 C 8.822361 7.251936 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718223 4.781010 5.730809 25 C 10.335723 9.076474 7.034698 6.144088 6.998099 26 C 11.465740 10.063796 8.150909 7.278057 8.207484 27 C 12.719248 11.381335 9.383345 8.532276 9.396846 28 C 12.955015 11.801445 9.641626 8.811633 9.543714 29 C 11.971818 10.977868 8.723324 7.906394 8.531138 30 C 10.634779 9.607631 7.385544 6.537021 7.205311 31 C 14.322269 13.208063 11.012205 10.203687 10.894510 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240323 3.472693 3.777322 2.786058 2.171806 35 H 5.568180 6.355555 6.137495 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670556 6.774474 38 H 11.460155 9.911751 8.189040 7.324069 8.347384 39 H 13.599883 12.176746 10.261523 9.419155 10.328392 40 H 12.340587 11.502788 9.173381 8.396885 8.898935 41 H 9.905703 9.042247 6.747583 5.921357 6.465533 42 H 3.735132 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540309 4.676924 4.975114 4.246235 2.979549 22 C 4.472560 5.647181 6.065106 5.450814 4.267665 23 C 6.403460 7.596329 8.192023 7.743257 6.631945 24 C 6.511738 7.600297 7.965217 7.351655 6.274728 25 C 7.810260 8.809565 9.052878 8.381131 7.380228 26 C 8.931489 9.966702 10.302755 9.698621 8.690239 27 C 10.150819 11.123100 11.367439 10.721507 9.768425 28 C 10.383595 11.254669 11.328232 10.592515 9.718874 29 C 9.442445 10.249573 10.209096 9.404613 8.571377 30 C 8.121505 8.986285 9.014958 8.226900 7.325933 31 C 11.740389 12.563283 12.574886 11.821201 10.999284 32 H 4.678245 4.772808 4.967121 4.919566 4.755413 33 H 4.032479 5.125720 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852871 3.892033 2.678721 37 H 7.254650 8.451322 9.125496 8.748514 7.655327 38 H 8.976625 10.080039 10.554153 10.035337 8.985723 39 H 11.031975 12.028167 12.332345 11.727545 10.764000 40 H 9.855006 10.564311 10.383401 9.518032 8.774139 41 H 7.452852 8.249865 8.165883 7.306596 6.442621 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333428 6.746657 7.322655 8.772073 34 H 3.866932 4.577222 6.213442 6.550991 7.915308 35 H 5.999172 7.045126 9.116271 8.855911 9.879650 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109616 43 H 2.833097 3.577477 5.319553 5.504433 6.824495 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647426 10.996080 11.533888 10.819147 9.446570 34 H 8.922519 10.197894 10.571138 9.742737 8.401233 35 H 11.125437 12.142480 12.048384 10.912612 9.775019 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453782 9.565326 8.549962 7.267203 43 H 7.827255 9.079453 9.443458 8.635712 7.310728 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953353 4.152037 0.000000 34 H 11.955296 4.960931 3.559168 0.000000 35 H 13.250275 5.575901 7.023544 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505787 5.822959 37 H 6.583057 10.696674 7.377577 6.956354 10.033138 38 H 4.568981 12.464728 9.390111 8.838470 11.407135 39 H 2.663520 14.570510 11.726221 11.011573 13.108722 40 H 2.667009 13.134236 11.431814 10.255650 11.027622 41 H 4.587230 10.723891 8.990728 7.845958 8.912968 42 H 10.886417 4.573895 3.830071 4.516612 6.137461 43 H 10.818446 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472468 10.382571 8.888086 43 H 3.386476 6.145435 7.774596 9.896384 9.167214 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794858 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430276481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077783478 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2316 1444. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000078 -0.000000142 2 9 -0.000000896 0.000001093 0.000000355 3 9 0.000000437 -0.000000159 -0.000000012 4 8 -0.000000787 -0.000000109 -0.000000202 5 1 -0.000000891 0.000000216 -0.000000071 6 7 -0.000001258 -0.000000501 -0.000000482 7 7 -0.000000460 -0.000000569 -0.000000371 8 7 -0.000000642 -0.000000594 -0.000000407 9 7 0.000000329 -0.000000065 0.000000021 10 7 0.000001896 0.000000170 0.000000448 11 6 -0.000000840 -0.000000483 -0.000000420 12 6 -0.000001118 -0.000000555 -0.000000476 13 6 -0.000000346 -0.000000612 -0.000000384 14 6 -0.000000371 -0.000000107 -0.000000096 15 6 -0.000000286 0.000000185 0.000000018 16 6 -0.000000636 0.000000533 0.000000120 17 6 -0.000000568 0.000000791 0.000000276 18 6 -0.000000126 0.000000731 0.000000359 19 6 0.000000210 0.000000578 0.000000269 20 6 0.000000190 0.000000147 0.000000160 21 6 0.000000008 -0.000000141 -0.000000082 22 6 -0.000000045 -0.000000048 -0.000000053 23 6 -0.000000277 -0.000000039 -0.000000080 24 6 0.000000192 -0.000000003 0.000000046 25 6 0.000000552 0.000000020 0.000000122 26 6 0.000000436 0.000000017 0.000000115 27 6 0.000000788 0.000000060 0.000000179 28 6 0.000001248 0.000000104 0.000000302 29 6 0.000001364 0.000000100 0.000000320 30 6 0.000001013 0.000000080 0.000000239 31 6 0.000001595 0.000000148 0.000000395 32 1 -0.000000816 -0.000000475 -0.000000398 33 1 -0.000001336 -0.000000566 -0.000000533 34 1 -0.000000979 0.000000504 0.000000046 35 1 -0.000000052 0.000001078 0.000000509 36 1 0.000000368 -0.000000150 0.000000002 37 1 -0.000000467 -0.000000016 -0.000000086 38 1 0.000000090 -0.000000025 0.000000009 39 1 0.000000700 0.000000051 0.000000164 40 1 0.000001720 0.000000144 0.000000409 41 1 0.000001102 0.000000073 0.000000248 42 1 0.000000007 -0.000000701 -0.000000340 43 1 -0.000000463 -0.000000827 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 211 out of a maximum of 236 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 211 DE= -1.14D-11 DEPred=-2.28D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 4.21D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.34444941D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99783 0.00217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 -0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 -0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 -0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 -0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 -0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 -0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 -0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 -0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 -0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 -0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 -0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 -0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 -0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 -0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 -0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 -0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 -0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 -0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 -0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 -0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 -0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 -0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 -0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 -0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 -0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 -0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 -0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 -0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 -0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 -0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 -0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 -0.00000 -0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 0.00000 -0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 -0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 -0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 -0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 -0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 -0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 -0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 -0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 -0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 -0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 -0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 -0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 -0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 -0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 -0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 -0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 -0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 -0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 -0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 -0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 -0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 -0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 -0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 -0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 -0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 -0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 -0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 -0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 -0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 -0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 -0.00000 -0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 -0.00000 -0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 -0.00000 0.00000 0.00000 -3.05949 D80 0.08188 0.00000 -0.00000 0.00000 0.00000 0.08188 D81 0.09463 0.00000 -0.00000 0.00000 0.00000 0.09463 D82 -3.04719 -0.00000 -0.00000 0.00000 0.00000 -3.04719 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 -0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 0.00000 -0.00000 0.00000 0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.573045D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230130 5.329646 7.763648 2 9 0 -0.202197 7.355358 1.467769 3 9 0 3.056413 10.102786 4.835387 4 8 0 2.796156 5.892594 5.092505 5 1 0 1.848813 5.714513 5.058414 6 7 0 4.823085 6.250508 1.485236 7 7 0 4.793585 8.246667 2.542668 8 7 0 4.713246 7.233145 3.432941 9 7 0 1.924706 7.702227 8.771194 10 7 0 -0.168755 9.200844 15.905143 11 6 0 4.861752 7.604479 1.395133 12 6 0 4.718896 6.055214 2.782125 13 6 0 4.478855 7.502943 4.825541 14 6 0 2.993708 7.285385 5.184842 15 6 0 2.087085 8.056259 4.170712 16 6 0 1.292216 7.347455 3.270808 17 6 0 0.558522 8.047954 2.330409 18 6 0 0.530564 9.442680 2.312192 19 6 0 1.358796 10.109766 3.179678 20 6 0 2.142545 9.441789 4.068037 21 6 0 2.642659 7.810298 6.510543 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764498 5.490336 9.380836 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071166 6.442373 12.153577 27 6 0 0.701880 6.923080 13.395565 28 6 0 0.522760 8.296409 13.582289 29 6 0 0.718253 9.178826 12.516161 30 6 0 1.087126 8.688145 11.278269 31 6 0 0.141122 8.796493 14.864436 32 1 0 4.948571 8.130792 0.459509 33 1 0 4.647511 5.110855 3.293014 34 1 0 1.282537 6.268989 3.235239 35 1 0 -0.184760 9.941783 1.667759 36 1 0 2.662068 8.883322 6.635869 37 1 0 1.583609 4.618166 9.986172 38 1 0 1.213193 5.378383 12.028459 39 1 0 0.553288 6.244527 14.222620 40 1 0 0.579324 10.239673 12.664856 41 1 0 1.240798 9.359628 10.446713 42 1 0 4.764459 8.531456 5.012100 43 1 0 5.076206 6.831563 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402285 4.153183 4.679870 7 N 6.506839 5.187261 3.423377 4.004129 4.627361 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614726 4.747001 4.191295 4.212066 10 N 9.328706 14.554887 11.565237 11.689669 11.570507 11 C 7.256603 5.070593 4.619106 4.568128 5.105821 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814684 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641087 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603396 4.428986 4.329052 24 C 2.555285 8.505837 6.071004 4.887392 4.827541 25 C 3.984971 9.724768 7.069509 6.342644 6.259060 26 C 4.674702 10.800070 8.419961 7.289485 7.174668 27 C 6.049220 11.969818 9.430324 8.624889 8.502010 28 C 6.750805 12.172623 9.283894 9.111701 9.004501 29 C 6.299868 11.235624 8.081769 8.380196 8.300459 30 C 4.993849 9.984217 6.884041 6.999970 6.936084 31 C 8.173381 13.478332 10.525547 10.534347 10.419831 32 H 8.281714 5.305497 5.159199 5.577371 6.049532 33 H 5.087059 5.647033 5.461674 2.697554 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421529 9.123843 7.666863 5.200232 5.055206 38 H 4.384648 10.836971 8.801007 7.132857 7.007034 39 H 6.735512 12.825402 10.453322 9.408152 9.270490 40 H 7.131294 11.588995 8.213117 9.008437 8.941288 41 H 4.941494 9.312399 5.944386 6.565593 6.533782 42 H 4.923965 6.213949 2.327601 3.293065 4.054418 43 H 3.969369 6.626719 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286043 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704419 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616940 12.003989 16 C 4.105921 3.687594 3.426777 5.547986 12.852856 17 C 4.704426 4.245033 4.375069 6.593156 13.643002 18 C 5.412906 4.433612 4.861374 6.833119 13.613077 19 C 5.455850 3.959128 4.426220 6.114045 12.849008 20 C 4.903103 3.283760 3.448182 5.019284 12.063053 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501371 7.970776 6.863670 2.299955 7.750608 24 C 8.871695 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310491 10.463339 9.483648 3.708946 4.818798 27 C 12.621118 11.673873 10.744352 4.846358 3.499171 28 C 13.000661 11.837046 11.031771 5.046300 2.586861 29 C 12.128726 10.814242 10.111901 4.202458 3.503208 30 C 10.761178 9.499657 8.764414 2.821170 4.821624 31 C 14.401590 13.182325 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106389 34 H 3.949472 4.088804 3.569096 5.754419 13.085430 35 H 6.223932 5.331304 5.868820 7.741075 14.256661 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242545 8.881200 7.718652 3.332259 7.688039 38 H 11.178169 10.536911 9.464325 4.064022 5.616910 39 H 13.433992 12.586102 11.606024 5.807213 3.477360 40 H 12.605825 11.144091 10.552572 4.838315 3.483999 41 H 10.139402 8.736985 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783576 11.976772 43 H 4.005090 3.236683 2.078638 4.667739 11.943419 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678860 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465739 10.063793 8.150906 7.278057 8.207488 27 C 12.719246 11.381332 9.383341 8.532276 9.396851 28 C 12.955014 11.801442 9.641623 8.811633 9.543718 29 C 11.971818 10.977866 8.723322 7.906394 8.531141 30 C 10.634779 9.607629 7.385541 6.537022 7.205315 31 C 14.322268 13.208060 11.012202 10.203687 10.894514 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472689 3.777320 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987078 6.583046 5.670557 6.774477 38 H 11.460153 9.911747 8.189037 7.324069 8.347388 39 H 13.599881 12.176742 10.261519 9.419155 10.328396 40 H 12.340588 11.502787 9.173379 8.396885 8.898939 41 H 9.905704 9.042246 6.747582 5.921357 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647185 6.065110 5.450816 4.267666 23 C 6.403466 7.596335 8.192029 7.743261 6.631948 24 C 6.511744 7.600304 7.965224 7.351660 6.274730 25 C 7.810267 8.809573 9.052887 8.381137 7.380231 26 C 8.931496 9.966711 10.302765 9.698627 8.690242 27 C 10.150827 11.123110 11.367449 10.721514 9.768428 28 C 10.383603 11.254680 11.328242 10.592522 9.718877 29 C 9.442452 10.249582 10.209105 9.404619 8.571380 30 C 8.121511 8.986294 9.014966 8.226906 7.325936 31 C 11.740397 12.563294 12.574897 11.821209 10.999287 32 H 4.678242 4.772804 4.967120 4.919567 4.755415 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892035 2.678721 37 H 7.254656 8.451329 9.125503 8.748518 7.655329 38 H 8.976633 10.080049 10.554162 10.035343 8.985726 39 H 11.031983 12.028178 12.332356 11.727552 10.764004 40 H 9.855012 10.564320 10.383411 9.518038 8.774142 41 H 7.452858 8.249872 8.165890 7.306602 6.442624 42 H 4.060840 5.011502 5.103499 4.177005 2.931619 43 H 4.391982 5.617630 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653914 5.333426 6.746654 7.322652 8.772071 34 H 3.866934 4.577225 6.213448 6.550997 7.915315 35 H 5.999174 7.045131 9.116279 8.855919 9.879661 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897793 6.110158 5.919049 7.109613 43 H 2.833096 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435283 13.668742 13.850003 12.820173 11.500738 33 H 9.647423 10.996077 11.533885 10.819145 9.446568 34 H 8.922527 10.197903 10.571146 9.742745 8.401240 35 H 11.125449 12.142493 12.048397 10.912624 9.775030 36 H 6.239736 7.306051 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306948 9.453778 9.565322 8.549959 7.267201 43 H 7.827248 9.079447 9.443452 8.635707 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953349 4.152037 0.000000 34 H 11.955305 4.960927 3.559166 0.000000 35 H 13.250289 5.575898 7.023543 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377574 6.956360 10.033146 38 H 4.568981 12.464726 9.390106 8.838478 11.407147 39 H 2.663520 14.570509 11.726217 11.011582 13.108736 40 H 2.667009 13.134237 11.431812 10.255657 11.027634 41 H 4.587230 10.723892 8.990727 7.845963 8.912977 42 H 10.886414 4.573895 3.830071 4.516611 6.137459 43 H 10.818439 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472464 10.382566 8.888083 43 H 3.386476 6.145430 7.774589 9.896377 9.167209 41 42 43 41 H 0.000000 42 H 6.529707 0.000000 43 H 6.794854 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428692649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076199650 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000004 0.000002 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2279 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3169 1131. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000098 -0.000000139 2 9 -0.000000890 0.000001106 0.000000377 3 9 0.000000482 -0.000000154 0.000000018 4 8 -0.000000799 -0.000000099 -0.000000207 5 1 -0.000000902 0.000000215 -0.000000069 6 7 -0.000001251 -0.000000499 -0.000000476 7 7 -0.000000464 -0.000000525 -0.000000378 8 7 -0.000000650 -0.000000599 -0.000000390 9 7 0.000000316 -0.000000043 0.000000052 10 7 0.000001885 0.000000176 0.000000460 11 6 -0.000000847 -0.000000526 -0.000000403 12 6 -0.000001124 -0.000000555 -0.000000530 13 6 -0.000000358 -0.000000594 -0.000000364 14 6 -0.000000323 -0.000000172 -0.000000154 15 6 -0.000000249 0.000000169 0.000000065 16 6 -0.000000670 0.000000490 0.000000079 17 6 -0.000000578 0.000000777 0.000000251 18 6 -0.000000110 0.000000795 0.000000379 19 6 0.000000188 0.000000494 0.000000248 20 6 0.000000175 0.000000222 0.000000131 21 6 0.000000012 -0.000000134 -0.000000098 22 6 -0.000000051 -0.000000077 0.000000029 23 6 -0.000000280 0.000000004 -0.000000075 24 6 0.000000201 -0.000000050 0.000000024 25 6 0.000000561 0.000000016 0.000000111 26 6 0.000000450 0.000000023 0.000000078 27 6 0.000000789 0.000000043 0.000000172 28 6 0.000001247 0.000000100 0.000000290 29 6 0.000001365 0.000000116 0.000000311 30 6 0.000001021 0.000000055 0.000000231 31 6 0.000001599 0.000000149 0.000000403 32 1 -0.000000822 -0.000000478 -0.000000389 33 1 -0.000001340 -0.000000560 -0.000000531 34 1 -0.000000979 0.000000497 0.000000064 35 1 -0.000000060 0.000001067 0.000000519 36 1 0.000000361 -0.000000103 0.000000006 37 1 -0.000000467 0.000000008 -0.000000113 38 1 0.000000084 -0.000000013 0.000000010 39 1 0.000000695 0.000000051 0.000000167 40 1 0.000001718 0.000000146 0.000000410 41 1 0.000001102 0.000000074 0.000000253 42 1 0.000000010 -0.000000681 -0.000000337 43 1 -0.000000457 -0.000000833 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 Search for a local minimum. Step number 212 out of a maximum of 236 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 212 Trust test= 0.00D+00 RLast= 8.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.05821380D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24703 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 -0.00000 0.00000 -0.00001 -0.00001 -3.05949 D80 0.08188 -0.00000 0.00000 -0.00000 -0.00000 0.08187 D81 0.09463 -0.00000 0.00000 -0.00000 -0.00000 0.09463 D82 -3.04719 0.00000 0.00000 -0.00000 -0.00000 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.660488D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230137 5.329646 7.763649 2 9 0 -0.202210 7.355356 1.467788 3 9 0 3.056422 10.102784 4.835384 4 8 0 2.796165 5.892592 5.092505 5 1 0 1.848822 5.714511 5.058417 6 7 0 4.823080 6.250511 1.485230 7 7 0 4.793583 8.246669 2.542663 8 7 0 4.713248 7.233146 3.432935 9 7 0 1.924714 7.702227 8.771194 10 7 0 -0.168769 9.200846 15.905136 11 6 0 4.861747 7.604481 1.395127 12 6 0 4.718896 6.055216 2.782119 13 6 0 4.478862 7.502943 4.825537 14 6 0 2.993717 7.285384 5.184842 15 6 0 2.087089 8.056257 4.170717 16 6 0 1.292214 7.347453 3.270818 17 6 0 0.558514 8.047952 2.330423 18 6 0 0.530556 9.442679 2.312206 19 6 0 1.358795 10.109764 3.179686 20 6 0 2.142549 9.441787 4.068040 21 6 0 2.642671 7.810296 6.510544 22 6 0 2.259812 7.094262 7.630109 23 6 0 1.764501 5.490336 9.380835 24 6 0 1.654693 6.828316 9.751696 25 6 0 1.266120 7.316117 11.080967 26 6 0 1.071157 6.442373 12.153573 27 6 0 0.701867 6.923081 13.395560 28 6 0 0.522753 8.296411 13.582284 29 6 0 0.718255 9.178827 12.516158 30 6 0 1.087132 8.688147 11.278268 31 6 0 0.141111 8.796495 14.864430 32 1 0 4.948562 8.130796 0.459503 33 1 0 4.647513 5.110856 3.293007 34 1 0 1.282534 6.268987 3.235250 35 1 0 -0.184772 9.941781 1.667778 36 1 0 2.662080 8.883321 6.635869 37 1 0 1.583610 4.618166 9.986171 38 1 0 1.213179 5.378382 12.028454 39 1 0 0.553267 6.244528 14.222613 40 1 0 0.579331 10.239675 12.664854 41 1 0 1.240811 9.359629 10.446713 42 1 0 4.764466 8.531456 5.012095 43 1 0 5.076216 6.831562 5.439853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046821 0.000000 3 F 5.660418 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758949 4.448790 4.556861 0.964538 0.000000 6 N 6.854918 5.145340 5.402279 4.153183 4.679869 7 N 6.506841 5.187267 3.423370 4.004129 4.627360 8 N 5.342681 5.295137 3.598160 2.868182 3.626759 9 N 2.595683 7.614714 4.747003 4.191295 4.212064 10 N 9.328706 14.554861 11.565240 11.689669 11.570502 11 C 7.256605 5.070601 4.619100 4.568129 5.105820 12 C 5.615694 5.256911 4.833480 3.010187 3.678986 13 C 4.290977 5.762699 2.963546 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512653 3.610814 2.360013 2.456406 2.515663 16 C 5.013659 2.341855 3.626588 2.774353 2.484316 17 C 6.301068 1.342583 4.091053 4.157134 3.814682 18 C 7.037318 2.367890 3.630725 5.046401 4.814430 19 C 6.679932 3.599181 2.371354 4.848655 4.804999 20 C 5.529458 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807728 2.869294 2.389976 2.670428 22 C 1.769911 6.641079 4.182855 2.858516 2.947240 23 C 1.690541 8.364363 6.603398 4.428986 4.329048 24 C 2.555285 8.505822 6.071006 4.887392 4.827537 25 C 3.984971 9.724749 7.069511 6.342644 6.259056 26 C 4.674701 10.800047 8.419963 7.289485 7.174663 27 C 6.049220 11.969794 9.430326 8.624889 8.502005 28 C 6.750805 12.172600 9.283896 9.111701 9.004497 29 C 6.299868 11.235604 8.081770 8.380196 8.300456 30 C 4.993849 9.984200 6.884043 6.999970 6.936081 31 C 8.173381 13.478308 10.525549 10.534347 10.419826 32 H 8.281716 5.305506 5.159192 5.577372 6.049531 33 H 5.087063 5.647036 5.461670 2.697553 3.363591 34 H 4.720881 2.551193 4.517201 2.425315 1.987981 35 H 8.016434 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103106 2.210054 3.368147 3.631956 37 H 2.421529 9.123827 7.666864 5.200232 5.055202 38 H 4.384648 10.836947 8.801010 7.132857 7.007028 39 H 6.735512 12.825376 10.453325 9.408152 9.270484 40 H 7.131294 11.588977 8.213118 9.008437 8.941286 41 H 4.941494 9.312386 5.944387 6.565593 6.533781 42 H 4.923968 6.213952 2.327598 3.293065 4.054418 43 H 3.969376 6.626722 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040941 0.000000 10 N 15.542096 14.286046 13.537420 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810956 14.352625 13 C 3.583954 2.421506 1.437730 4.704423 12.134285 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616935 12.003982 16 C 4.105925 3.687598 3.426780 5.547978 12.852842 17 C 4.704430 4.245038 4.375072 6.593145 13.642982 18 C 5.412909 4.433616 4.861376 6.833108 13.613056 19 C 5.455849 3.959128 4.426220 6.114038 12.848995 20 C 4.903101 3.283758 3.448181 5.019280 12.063046 21 C 5.695691 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863631 1.335660 8.877600 23 C 8.501374 7.970779 6.863674 2.299955 7.750608 24 C 8.871697 7.989651 7.031742 1.340902 6.842422 25 C 10.289103 9.285018 8.389396 2.432669 5.374358 26 C 11.310495 10.463343 9.483654 3.708946 4.818798 27 C 12.621122 11.673877 10.744358 4.846358 3.499171 28 C 13.000663 11.837048 11.031776 5.046300 2.586861 29 C 12.128727 10.814242 10.111904 4.202458 3.503208 30 C 10.761179 9.499657 8.764416 2.821170 4.821624 31 C 14.401592 13.182327 12.410785 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643746 14.106396 34 H 3.949478 4.088810 3.569101 5.754411 13.085416 35 H 6.223936 5.331308 5.868823 7.741063 14.256634 36 H 6.175006 4.658645 4.145981 2.549177 9.697105 37 H 9.242549 8.881203 7.718656 3.332259 7.688039 38 H 11.178174 10.536916 9.464332 4.064022 5.616910 39 H 13.433997 12.586107 11.606032 5.807213 3.477360 40 H 12.605825 11.144090 10.552574 4.838314 3.483999 41 H 10.139401 8.736984 8.110045 2.453991 5.639726 42 H 4.200587 2.485971 2.044989 4.783580 11.976779 43 H 4.005090 3.236683 2.078638 4.667746 11.943431 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040525 3.694706 3.549092 2.561729 1.394291 17 C 4.425975 4.635062 4.678863 3.828764 2.392340 18 C 4.793664 5.407209 5.066411 4.355814 2.792673 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232516 4.445225 3.129101 2.573287 1.390436 21 C 5.579798 4.614345 2.511038 1.468418 2.417428 22 C 6.775351 5.534412 3.599559 2.560171 3.594810 23 C 8.822363 7.251938 5.671780 4.726471 5.816644 24 C 8.984424 7.652584 5.718225 4.781010 5.730806 25 C 10.335723 9.076476 7.034701 6.144088 6.998096 26 C 11.465742 10.063799 8.150913 7.278058 8.207481 27 C 12.719249 11.381338 9.383348 8.532276 9.396843 28 C 12.955016 11.801447 9.641629 8.811633 9.543711 29 C 11.971818 10.977869 8.723326 7.906393 8.531135 30 C 10.634779 9.607632 7.385545 6.537021 7.205309 31 C 14.322270 13.208065 11.012208 10.203688 10.894507 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323048 4.000192 34 H 4.240325 3.472695 3.777323 2.786058 2.171806 35 H 5.568183 6.355557 6.137496 5.434057 3.870563 36 H 5.825749 5.203851 2.912635 2.183774 2.663011 37 H 9.668004 7.987083 6.583051 5.670556 6.774472 38 H 11.460158 9.911754 8.189045 7.324070 8.347381 39 H 13.599885 12.176749 10.261528 9.419155 10.328388 40 H 12.340586 11.502789 9.173382 8.396885 8.898933 41 H 9.905702 9.042247 6.747583 5.921356 6.465531 42 H 3.735132 3.332663 1.083611 2.172116 2.846416 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540308 4.676922 4.975112 4.246234 2.979548 22 C 4.472557 5.647177 6.065103 5.450812 4.267664 23 C 6.403456 7.596323 8.192017 7.743253 6.631944 24 C 6.511734 7.600291 7.965211 7.351651 6.274726 25 C 7.810255 8.809558 9.052871 8.381127 7.380226 26 C 8.931482 9.966693 10.302747 9.698615 8.690236 27 C 10.150813 11.123091 11.367429 10.721501 9.768422 28 C 10.383589 11.254661 11.328223 10.592510 9.718871 29 C 9.442440 10.249566 10.209089 9.404608 8.571374 30 C 8.121500 8.986280 9.014952 8.226896 7.325931 31 C 11.740383 12.563275 12.574877 11.821195 10.999281 32 H 4.678247 4.772810 4.967124 4.919567 4.755412 33 H 4.032479 5.125721 6.056070 5.984780 5.062853 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944489 4.864124 4.852869 3.892032 2.678720 37 H 7.254646 8.451316 9.125490 8.748510 7.655325 38 H 8.976618 10.080030 10.554144 10.035331 8.985721 39 H 11.031968 12.028157 12.332335 11.727539 10.763997 40 H 9.855002 10.564306 10.383395 9.518027 8.774137 41 H 7.452850 8.249861 8.165878 7.306593 6.442620 42 H 4.060843 5.011505 5.103501 4.177006 2.931619 43 H 4.391984 5.617632 6.104353 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833638 9.944389 11.271183 33 H 4.653914 5.333429 6.746660 7.322657 8.772076 34 H 3.866931 4.577219 6.213438 6.550987 7.915303 35 H 5.999170 7.045122 9.116265 8.855904 9.879641 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755464 4.047441 2.657423 2.139827 42 H 2.695818 3.897796 6.110163 5.919054 7.109618 43 H 2.833098 3.577480 5.319557 5.504437 6.824499 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435285 13.668744 13.850003 12.820171 11.500737 33 H 9.647430 10.996084 11.533890 10.819149 9.446571 34 H 8.922513 10.197888 10.571132 9.742733 8.401229 35 H 11.125426 12.142469 12.048373 10.912603 9.775012 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878884 4.208805 5.252326 5.286710 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453786 9.565329 8.549964 7.267204 43 H 7.827261 9.079460 9.443463 8.635715 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953355 4.152037 0.000000 34 H 11.955291 4.960933 3.559170 0.000000 35 H 13.250264 5.575905 7.023545 4.254335 0.000000 36 H 8.606511 6.628860 5.417395 4.505786 5.822957 37 H 6.583058 10.696675 7.377580 6.956349 10.033130 38 H 4.568981 12.464730 9.390115 8.838463 11.407124 39 H 2.663520 14.570512 11.726225 11.011566 13.108710 40 H 2.667009 13.134235 11.431815 10.255647 11.027614 41 H 4.587230 10.723890 8.990728 7.845955 8.912962 42 H 10.886421 4.573895 3.830071 4.516614 6.137462 43 H 10.818451 5.148610 2.784522 4.423662 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679642 7.083298 8.472473 10.382576 8.888086 43 H 3.386477 6.145439 7.774603 9.896391 9.167216 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794859 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430918470 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5078425476 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000009 -0.000005 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1739. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 732 634. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000625 -0.000000116 0.000000024 2 9 -0.000000839 0.000001130 0.000000407 3 9 0.000000525 -0.000000083 0.000000094 4 8 -0.000000738 -0.000000076 -0.000000203 5 1 -0.000000922 0.000000224 -0.000000076 6 7 -0.000001255 -0.000000424 -0.000000460 7 7 -0.000000449 -0.000000488 -0.000000367 8 7 -0.000000649 -0.000000610 -0.000000325 9 7 0.000000261 -0.000000097 0.000000293 10 7 0.000001897 0.000000176 0.000000468 11 6 -0.000000834 -0.000000628 -0.000000485 12 6 -0.000001118 -0.000000559 -0.000000567 13 6 -0.000000348 -0.000000636 -0.000000442 14 6 -0.000000372 -0.000000252 -0.000000238 15 6 -0.000000167 0.000000045 0.000000180 16 6 -0.000000729 0.000000427 -0.000000006 17 6 -0.000000652 0.000000797 0.000000184 18 6 -0.000000159 0.000000673 0.000000323 19 6 0.000000150 0.000000672 0.000000218 20 6 0.000000179 0.000000262 0.000000143 21 6 0.000000022 -0.000000112 -0.000000035 22 6 -0.000000109 -0.000000182 0.000000029 23 6 -0.000000286 0.000000090 -0.000000086 24 6 0.000000225 -0.000000108 -0.000000128 25 6 0.000000564 -0.000000035 0.000000095 26 6 0.000000464 0.000000047 0.000000027 27 6 0.000000814 -0.000000019 0.000000149 28 6 0.000001250 0.000000085 0.000000312 29 6 0.000001363 0.000000143 0.000000266 30 6 0.000001018 0.000000003 0.000000212 31 6 0.000001583 0.000000165 0.000000430 32 1 -0.000000814 -0.000000466 -0.000000378 33 1 -0.000001331 -0.000000571 -0.000000521 34 1 -0.000000965 0.000000500 0.000000056 35 1 -0.000000039 0.000001078 0.000000495 36 1 0.000000364 -0.000000037 0.000000001 37 1 -0.000000421 0.000000125 -0.000000189 38 1 0.000000092 0.000000044 0.000000031 39 1 0.000000712 0.000000067 0.000000174 40 1 0.000001708 0.000000157 0.000000418 41 1 0.000001086 0.000000071 0.000000263 42 1 0.000000009 -0.000000635 -0.000000323 43 1 -0.000000465 -0.000000846 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000055 Search for a local minimum. Step number 213 out of a maximum of 236 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 213 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.89214323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57787 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00001 0.00001 1.84493 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00001 -0.00001 3.08637 D3 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79350 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00001 0.00001 -3.08362 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93216 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00001 -0.00001 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98282 D38 1.24703 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00001 -0.00001 -0.07128 D40 -3.11461 0.00000 0.00000 -0.00001 -0.00001 -3.11462 D41 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94954 D42 -1.09379 -0.00000 0.00000 -0.00001 -0.00001 -1.09380 D43 -2.20306 -0.00000 0.00000 -0.00001 -0.00001 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00001 -0.00001 1.03677 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00002 0.00002 -1.97920 D48 1.18592 0.00000 0.00000 0.00001 0.00001 1.18593 D49 2.20990 0.00000 0.00000 0.00002 0.00002 2.20991 D50 -0.90814 0.00000 0.00000 0.00001 0.00001 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13471 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09030 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00001 -0.00001 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00001 -0.00001 0.09395 D72 -3.10405 -0.00000 0.00000 -0.00001 -0.00001 -3.10407 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00001 -0.00001 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05949 0.00000 0.00000 0.00005 0.00005 -3.05944 D80 0.08187 0.00000 0.00000 0.00005 0.00005 0.08192 D81 0.09463 0.00000 0.00000 0.00005 0.00005 0.09468 D82 -3.04719 0.00000 0.00000 0.00005 0.00005 -3.04715 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.359586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230103 5.329648 7.763645 2 9 0 -0.202168 7.355379 1.467727 3 9 0 3.056406 10.102789 4.835396 4 8 0 2.796129 5.892597 5.092501 5 1 0 1.848785 5.714522 5.058404 6 7 0 4.823090 6.250494 1.485251 7 7 0 4.793594 8.246654 2.542679 8 7 0 4.713242 7.233134 3.432953 9 7 0 1.924689 7.702228 8.771194 10 7 0 -0.168722 9.200836 15.905160 11 6 0 4.861766 7.604464 1.395146 12 6 0 4.718890 6.055202 2.782140 13 6 0 4.478840 7.502936 4.825551 14 6 0 2.993689 7.285387 5.184840 15 6 0 2.087080 8.056267 4.170703 16 6 0 1.292221 7.347467 3.270787 17 6 0 0.558541 8.047971 2.330379 18 6 0 0.530589 9.442697 2.312164 19 6 0 1.358812 10.109778 3.179663 20 6 0 2.142546 9.441797 4.068032 21 6 0 2.642637 7.810299 6.510542 22 6 0 2.259780 7.094264 7.630106 23 6 0 1.764480 5.490337 9.380834 24 6 0 1.654676 6.828316 9.751697 25 6 0 1.266116 7.316116 11.080972 26 6 0 1.071222 6.442375 12.153594 27 6 0 0.701944 6.923080 13.395585 28 6 0 0.522775 8.296405 13.582299 29 6 0 0.718209 9.178818 12.516158 30 6 0 1.087074 8.688139 11.278263 31 6 0 0.141147 8.796487 14.864450 32 1 0 4.948595 8.130775 0.459522 33 1 0 4.647497 5.110844 3.293029 34 1 0 1.282540 6.269001 3.235215 35 1 0 -0.184721 9.941803 1.667719 36 1 0 2.662047 8.883324 6.635868 37 1 0 1.583589 4.618168 9.986171 38 1 0 1.213293 5.378390 12.028483 39 1 0 0.553399 6.244531 14.222651 40 1 0 0.579243 10.239661 12.664845 41 1 0 1.240702 9.359619 10.446697 42 1 0 4.764448 8.531448 5.012111 43 1 0 5.076183 6.831554 5.439877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046851 0.000000 3 F 5.660415 5.432104 0.000000 4 O 2.787885 4.926307 4.226058 0.000000 5 H 2.758960 4.448795 4.556860 0.964538 0.000000 6 N 6.854908 5.145317 5.402298 4.153181 4.679869 7 N 6.506834 5.187247 3.423391 4.004128 4.627360 8 N 5.342671 5.295122 3.598176 2.868181 3.626760 9 N 2.595683 7.614752 4.746998 4.191295 4.212072 10 N 9.328705 14.554941 11.565235 11.689670 11.570516 11 C 7.256598 5.070576 4.619121 4.568127 5.105819 12 C 5.615682 5.256896 4.833495 3.010186 3.678987 13 C 4.290967 5.762690 2.963554 2.344349 3.189018 14 C 3.325389 4.902584 2.839683 1.409759 1.947924 15 C 4.512664 3.610814 2.360014 2.456406 2.515664 16 C 5.013680 2.341855 3.626589 2.774352 2.484320 17 C 6.301093 1.342583 4.091053 4.157133 3.814686 18 C 7.037341 2.367890 3.630726 5.046401 4.814433 19 C 6.679947 3.599181 2.371355 4.848655 4.804999 20 C 5.529466 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807740 2.869291 2.389975 2.670428 22 C 1.769911 6.641105 4.182851 2.858515 2.947245 23 C 1.690541 8.364410 6.603394 4.428986 4.329062 24 C 2.555284 8.505870 6.071000 4.887391 4.827548 25 C 3.984970 9.724807 7.069506 6.342644 6.259068 26 C 4.674700 10.800132 8.419953 7.289485 7.174685 27 C 6.049219 11.969883 9.430317 8.624889 8.502026 28 C 6.750804 12.172671 9.283891 9.111701 9.004511 29 C 6.299866 11.235651 8.081769 8.380195 8.300460 30 C 4.993848 9.984238 6.884042 6.999969 6.936083 31 C 8.173380 13.478384 10.525544 10.534348 10.419840 32 H 8.281710 5.305476 5.159214 5.577369 6.049530 33 H 5.087049 5.647027 5.461683 2.697554 3.363593 34 H 4.720904 2.551193 4.517202 2.425313 1.987988 35 H 8.016462 2.594204 4.534864 6.083640 5.788074 36 H 3.753275 6.103116 2.210049 3.368146 3.631955 37 H 2.421530 9.123877 7.666860 5.200233 5.055216 38 H 4.384647 10.837047 8.800996 7.132856 7.007057 39 H 6.735511 12.825480 10.453314 9.408152 9.270510 40 H 7.131293 11.589009 8.213121 9.008437 8.941285 41 H 4.941493 9.312397 5.944390 6.565592 6.533774 42 H 4.923959 6.213941 2.327606 3.293065 4.054418 43 H 3.969356 6.626715 3.891771 2.490172 3.436478 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974536 6.879056 6.040935 0.000000 10 N 15.542087 14.286040 13.537406 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440037 12 C 1.315643 2.205761 1.345776 6.810949 14.352611 13 C 3.583954 2.421506 1.437730 4.704413 12.134266 14 C 4.254958 3.338369 2.455341 3.765428 11.339975 15 C 4.237713 3.164162 2.849306 4.616951 12.004006 16 C 4.105913 3.687585 3.426770 5.548004 12.852888 17 C 4.704417 4.245022 4.375062 6.593178 13.643046 18 C 5.412901 4.433606 4.861370 6.833141 13.613122 19 C 5.455852 3.959129 4.426221 6.114061 12.849040 20 C 4.903109 3.283766 3.448187 5.019293 12.063069 21 C 5.695692 4.534419 3.753941 2.374379 9.904352 22 C 6.711314 5.799149 4.863625 1.335660 8.877601 23 C 8.501363 7.970771 6.863660 2.299955 7.750606 24 C 8.871688 7.989645 7.031730 1.340901 6.842422 25 C 10.289095 9.285012 8.389383 2.432668 5.374358 26 C 11.310476 10.463324 9.483627 3.708944 4.818798 27 C 12.621104 11.673860 10.744332 4.846356 3.499171 28 C 13.000654 11.837042 11.031762 5.046299 2.586861 29 C 12.128727 10.814248 10.111903 4.202459 3.503208 30 C 10.761180 9.499664 8.764417 2.821172 4.821624 31 C 14.401584 13.182321 12.410771 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855030 16.306431 33 H 2.144224 3.227642 2.127913 6.643737 14.106376 34 H 3.949457 4.088792 3.569086 5.754438 13.085462 35 H 6.223924 5.331295 5.868815 7.741103 14.256719 36 H 6.175010 4.658652 4.145985 2.549177 9.697105 37 H 9.242537 8.881194 7.718642 3.332258 7.688035 38 H 11.178146 10.536887 9.464294 4.064018 5.616910 39 H 13.433973 12.586083 11.605999 5.807211 3.477361 40 H 12.605832 11.144105 10.552582 4.838317 3.483999 41 H 10.139411 8.737003 8.110060 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783570 11.976759 43 H 4.005090 3.236683 2.078638 4.667726 11.943395 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203536 1.543402 0.000000 15 C 3.950535 3.585915 2.540771 1.563544 0.000000 16 C 4.040511 3.694697 3.549085 2.561728 1.394291 17 C 4.425958 4.635053 4.678856 3.828764 2.392341 18 C 4.793653 5.407204 5.066406 4.355815 2.792673 19 C 4.661736 5.280884 4.386245 3.830241 2.393626 20 C 4.232525 4.445232 3.129103 2.573288 1.390436 21 C 5.579801 4.614344 2.511037 1.468419 2.417434 22 C 6.775350 5.534406 3.599551 2.560171 3.594822 23 C 8.822354 7.251923 5.671764 4.726471 5.816660 24 C 8.984419 7.652571 5.718210 4.781010 5.730823 25 C 10.335718 9.076462 7.034684 6.144088 6.998116 26 C 11.465726 10.063774 8.150881 7.278054 8.207506 27 C 12.719235 11.381313 9.383318 8.532273 9.396870 28 C 12.955012 11.801433 9.641611 8.811633 9.543734 29 C 11.971824 10.977866 8.723322 7.906396 8.531152 30 C 10.634785 9.607630 7.385544 6.537024 7.205323 31 C 14.322266 13.208050 11.012190 10.203688 10.894531 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845905 3.323050 4.000194 34 H 4.240304 3.472678 3.777314 2.786057 2.171806 35 H 5.568167 6.355549 6.137490 5.434058 3.870563 36 H 5.825755 5.203854 2.912637 2.183774 2.663016 37 H 9.667994 7.987067 6.583036 5.670557 6.774488 38 H 11.460132 9.911719 8.189000 7.324063 8.347409 39 H 13.599865 12.176718 10.261489 9.419152 10.328418 40 H 12.340599 11.502793 9.173388 8.396890 8.898946 41 H 9.905718 9.042256 6.747598 5.921362 6.465538 42 H 3.735132 3.332663 1.083611 2.172116 2.846412 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733361 2.383585 1.360014 0.000000 21 C 3.540317 4.676933 4.975123 4.246241 2.979552 22 C 4.472577 5.647201 6.065125 5.450827 4.267672 23 C 6.403487 7.596361 8.192054 7.743277 6.631956 24 C 6.511766 7.600332 7.965251 7.351678 6.274739 25 C 7.810292 8.809606 9.052919 8.381159 7.380243 26 C 8.931534 9.966761 10.302813 9.698659 8.690258 27 C 10.150866 11.123162 11.367500 10.721548 9.768445 28 C 10.383632 11.254719 11.328283 10.592550 9.718892 29 C 9.442469 10.249605 10.209130 9.404637 8.571390 30 C 8.121524 8.986311 9.014986 8.226920 7.325944 31 C 11.740428 12.563336 12.574941 11.821239 10.999303 32 H 4.678232 4.772791 4.967111 4.919569 4.755421 33 H 4.032474 5.125716 6.056069 5.984784 5.062860 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944497 4.864133 4.852879 3.892039 2.678723 37 H 7.254678 8.451356 9.125529 8.748535 7.655338 38 H 8.976678 10.080109 10.554219 10.035380 8.985743 39 H 11.032029 12.028240 12.332417 11.727592 10.764023 40 H 9.855022 10.564333 10.383426 9.518050 8.774150 41 H 7.452858 8.249872 8.165892 7.306605 6.442627 42 H 4.060835 5.011496 5.103494 4.177002 2.931619 43 H 4.391979 5.617627 6.104349 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798735 3.597925 2.544072 1.468298 0.000000 26 C 6.015364 4.722243 3.012504 2.501695 1.397113 27 C 7.208139 5.974689 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202706 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779557 2.472148 1.397651 31 C 8.775978 7.727994 6.605745 5.683722 4.215656 32 H 6.483439 7.727959 9.833632 9.944387 11.271181 33 H 4.653913 5.333421 6.746642 7.322641 8.772058 34 H 3.866940 4.577239 6.213471 6.551020 7.915341 35 H 5.999183 7.045149 9.116309 8.855953 9.879701 36 H 1.080493 2.085921 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223688 2.928874 38 H 6.197168 4.835813 2.706729 2.735116 2.157626 39 H 8.142062 6.862611 5.047644 4.641448 3.395056 40 H 6.930718 6.169792 5.894539 4.613053 3.395227 41 H 4.456358 3.755468 4.047438 2.657422 2.139827 42 H 2.695818 3.897789 6.110148 5.919039 7.109602 43 H 2.833092 3.577464 5.319529 5.504409 6.824468 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435274 13.668734 13.850003 12.820180 11.500745 33 H 9.647400 10.996055 11.533872 10.819141 9.446565 34 H 8.922566 10.197942 10.571175 9.742761 8.401253 35 H 11.125510 12.142558 12.048448 10.912656 9.775054 36 H 6.239732 7.306048 7.292041 6.200293 4.906166 37 H 2.878885 4.208803 5.252323 5.286705 4.298918 38 H 1.080695 2.125209 3.377272 3.863442 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863021 3.387897 2.142045 1.079810 42 H 8.306920 9.453752 9.565310 8.549962 7.267206 43 H 7.827207 9.079407 9.443429 8.635701 7.310721 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953336 4.152036 0.000000 34 H 11.955335 4.960911 3.559158 0.000000 35 H 13.250345 5.575885 7.023541 4.254336 0.000000 36 H 8.606511 6.628867 5.417396 4.505793 5.822970 37 H 6.583054 10.696668 7.377561 6.956384 10.033178 38 H 4.568981 12.464709 9.390074 8.838526 11.407218 39 H 2.663520 14.570497 11.726189 11.011629 13.108813 40 H 2.667009 13.134251 11.431814 10.255666 11.027654 41 H 4.587230 10.723907 8.990734 7.845963 8.912980 42 H 10.886401 4.573895 3.830072 4.516604 6.137453 43 H 10.818415 5.148610 2.784523 4.423655 7.181917 36 37 38 39 40 36 H 0.000000 37 H 5.529842 0.000000 38 H 6.592705 2.210452 0.000000 39 H 8.304752 4.653398 2.449496 0.000000 40 H 6.521218 6.307551 4.943575 4.288181 0.000000 41 H 4.095057 4.776088 4.284039 4.943075 2.476325 42 H 2.679644 7.083283 8.472424 10.382532 8.888097 43 H 3.386474 6.145411 7.774532 9.896327 9.167215 41 42 43 41 H 0.000000 42 H 6.529730 0.000000 43 H 6.794871 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367611 0.0584596 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5423623169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5071130169 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000059 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2528 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1986 748. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000542 -0.000000039 -0.000000305 2 9 -0.000000938 0.000001056 0.000000297 3 9 0.000000422 -0.000000249 -0.000000056 4 8 -0.000000896 -0.000000118 -0.000000195 5 1 -0.000000853 0.000000200 -0.000000060 6 7 -0.000001190 -0.000000555 -0.000000517 7 7 -0.000000533 -0.000000607 -0.000000402 8 7 -0.000000629 -0.000000623 -0.000000510 9 7 0.000000409 0.000000033 -0.000000385 10 7 0.000001887 0.000000166 0.000000431 11 6 -0.000000844 -0.000000350 -0.000000300 12 6 -0.000001201 -0.000000541 -0.000000383 13 6 -0.000000379 -0.000000586 -0.000000258 14 6 -0.000000287 0.000000010 -0.000000091 15 6 -0.000000354 0.000000288 -0.000000036 16 6 -0.000000532 0.000000632 0.000000188 17 6 -0.000000491 0.000000730 0.000000368 18 6 -0.000000025 0.000000933 0.000000455 19 6 0.000000281 0.000000300 0.000000335 20 6 0.000000081 0.000000096 0.000000057 21 6 -0.000000025 -0.000000146 -0.000000182 22 6 0.000000048 0.000000100 -0.000000022 23 6 -0.000000228 -0.000000125 -0.000000145 24 6 0.000000168 0.000000001 0.000000330 25 6 0.000000534 0.000000111 0.000000152 26 6 0.000000438 0.000000000 0.000000128 27 6 0.000000752 0.000000140 0.000000238 28 6 0.000001266 0.000000076 0.000000243 29 6 0.000001372 0.000000107 0.000000369 30 6 0.000001020 0.000000099 0.000000251 31 6 0.000001594 0.000000147 0.000000401 32 1 -0.000000823 -0.000000484 -0.000000417 33 1 -0.000001353 -0.000000554 -0.000000530 34 1 -0.000000994 0.000000511 0.000000094 35 1 -0.000000111 0.000001061 0.000000524 36 1 0.000000338 -0.000000242 0.000000009 37 1 -0.000000534 -0.000000182 0.000000012 38 1 0.000000068 -0.000000105 -0.000000008 39 1 0.000000681 0.000000031 0.000000161 40 1 0.000001724 0.000000133 0.000000400 41 1 0.000001108 0.000000085 0.000000246 42 1 0.000000006 -0.000000740 -0.000000359 43 1 -0.000000434 -0.000000799 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000069 Search for a local minimum. Step number 214 out of a maximum of 236 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 214 DE= 4.91D-11 DEPred=-1.36D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.55714691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252988D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57787 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63640 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84493 -0.00000 0.00000 -0.00001 -0.00001 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00001 0.00001 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00001 -0.00001 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08362 -0.00000 0.00000 -0.00001 -0.00001 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93216 0.00000 0.00000 0.00001 0.00001 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00001 0.00001 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98282 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00001 0.00001 1.24703 D39 -0.07128 0.00000 0.00000 0.00001 0.00001 -0.07127 D40 -3.11462 -0.00000 0.00000 0.00001 0.00001 -3.11461 D41 1.94954 0.00000 0.00000 0.00001 0.00001 1.94955 D42 -1.09380 0.00000 0.00000 0.00001 0.00001 -1.09379 D43 -2.20307 0.00000 0.00000 0.00001 0.00001 -2.20306 D44 1.03677 0.00000 0.00000 0.00001 0.00001 1.03678 D45 0.08882 -0.00000 0.00000 -0.00001 -0.00001 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97920 -0.00000 0.00000 -0.00001 -0.00001 -1.97922 D48 1.18593 -0.00000 0.00000 -0.00001 -0.00001 1.18593 D49 2.20991 -0.00000 0.00000 -0.00001 -0.00001 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00001 -0.00001 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13471 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09030 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00001 0.00001 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00001 -0.00001 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09395 -0.00000 0.00000 0.00001 0.00001 0.09396 D72 -3.10407 0.00000 0.00000 0.00001 0.00001 -3.10405 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00001 0.00001 0.01438 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05944 -0.00000 0.00000 -0.00008 -0.00008 -3.05952 D80 0.08192 -0.00000 0.00000 -0.00007 -0.00007 0.08185 D81 0.09468 -0.00000 0.00000 -0.00008 -0.00008 0.09460 D82 -3.04715 -0.00000 0.00000 -0.00007 -0.00007 -3.04722 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.132641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230148 5.329647 7.763651 2 9 0 -0.202208 7.355345 1.467785 3 9 0 3.056412 10.102785 4.835383 4 8 0 2.796169 5.892593 5.092507 5 1 0 1.848826 5.714509 5.058420 6 7 0 4.823083 6.250516 1.485230 7 7 0 4.793580 8.246674 2.542662 8 7 0 4.713247 7.233151 3.432935 9 7 0 1.924714 7.702227 8.771194 10 7 0 -0.168771 9.200847 15.905136 11 6 0 4.861747 7.604486 1.395127 12 6 0 4.718897 6.055220 2.782119 13 6 0 4.478860 7.502949 4.825537 14 6 0 2.993716 7.285386 5.184842 15 6 0 2.087086 8.056255 4.170716 16 6 0 1.292215 7.347448 3.270817 17 6 0 0.558513 8.047944 2.330421 18 6 0 0.530550 9.442670 2.312204 19 6 0 1.358786 10.109759 3.179684 20 6 0 2.142542 9.441785 4.068039 21 6 0 2.642668 7.810298 6.510543 22 6 0 2.259815 7.094263 7.630109 23 6 0 1.764511 5.490336 9.380837 24 6 0 1.654697 6.828315 9.751698 25 6 0 1.266122 7.316117 11.080967 26 6 0 1.071133 6.442371 12.153568 27 6 0 0.701842 6.923078 13.395554 28 6 0 0.522753 8.296411 13.582284 29 6 0 0.718281 9.178830 12.516165 30 6 0 1.087159 8.688149 11.278275 31 6 0 0.141110 8.796496 14.864430 32 1 0 4.948562 8.130800 0.459503 33 1 0 4.647516 5.110861 3.293009 34 1 0 1.282538 6.268982 3.235250 35 1 0 -0.184780 9.941770 1.667776 36 1 0 2.662072 8.883323 6.635868 37 1 0 1.583626 4.618165 9.986173 38 1 0 1.213132 5.378377 12.028443 39 1 0 0.553221 6.244524 14.222602 40 1 0 0.579376 10.239679 12.664865 41 1 0 1.240857 9.359633 10.446725 42 1 0 4.764462 8.531463 5.012094 43 1 0 5.076217 6.831570 5.439853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046825 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758949 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145338 5.402280 4.153183 4.679871 7 N 6.506839 5.187266 3.423371 4.004130 4.627362 8 N 5.342678 5.295134 3.598160 2.868181 3.626760 9 N 2.595683 7.614716 4.747002 4.191294 4.212063 10 N 9.328707 14.554865 11.565238 11.689669 11.570501 11 C 7.256604 5.070600 4.619101 4.568129 5.105822 12 C 5.615691 5.256907 4.833480 3.010187 3.678986 13 C 4.290975 5.762697 2.963546 2.344348 3.189018 14 C 3.325388 4.902585 2.839682 1.409760 1.947925 15 C 4.512654 3.610814 2.360013 2.456406 2.515663 16 C 5.013661 2.341855 3.626588 2.774353 2.484317 17 C 6.301071 1.342583 4.091052 4.157133 3.814683 18 C 7.037320 2.367890 3.630725 5.046401 4.814431 19 C 6.679933 3.599181 2.371354 4.848654 4.804999 20 C 5.529458 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807729 2.869293 2.389976 2.670427 22 C 1.769911 6.641081 4.182854 2.858516 2.947239 23 C 1.690541 8.364367 6.603397 4.428985 4.329047 24 C 2.555285 8.505825 6.071006 4.887391 4.827536 25 C 3.984971 9.724752 7.069511 6.342643 6.259055 26 C 4.674702 10.800040 8.419964 7.289485 7.174657 27 C 6.049221 11.969788 9.430327 8.624888 8.502000 28 C 6.750806 12.172603 9.283895 9.111700 9.004496 29 C 6.299868 11.235617 8.081767 8.380195 8.300458 30 C 4.993850 9.984214 6.884040 6.999969 6.936084 31 C 8.173382 13.478311 10.525548 10.534347 10.419825 32 H 8.281715 5.305505 5.159194 5.577373 6.049534 33 H 5.087060 5.647032 5.461669 2.697552 3.363590 34 H 4.720883 2.551193 4.517201 2.425314 1.987982 35 H 8.016437 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103105 2.210053 3.368147 3.631955 37 H 2.421529 9.123831 7.666863 5.200231 5.055201 38 H 4.384649 10.836932 8.801013 7.132856 7.007019 39 H 6.735513 12.825364 10.453326 9.408151 9.270477 40 H 7.131294 11.588997 8.213114 9.008437 8.941290 41 H 4.941495 9.312409 5.944382 6.565593 6.533788 42 H 4.923966 6.213951 2.327598 3.293065 4.054418 43 H 3.969373 6.626721 3.891766 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542095 14.286045 13.537419 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205762 1.345776 6.810955 14.352624 13 C 3.583954 2.421506 1.437730 4.704422 12.134284 14 C 4.254957 3.338368 2.455339 3.765427 11.339974 15 C 4.237712 3.164163 2.849305 4.616936 12.003982 16 C 4.105924 3.687598 3.426778 5.547979 12.852843 17 C 4.704429 4.245037 4.375070 6.593147 13.642984 18 C 5.412908 4.433615 4.861375 6.833110 13.613057 19 C 5.455849 3.959128 4.426219 6.114039 12.848995 20 C 4.903101 3.283759 3.448180 5.019281 12.063046 21 C 5.695692 4.534416 3.753941 2.374380 9.904352 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501373 7.970778 6.863672 2.299955 7.750609 24 C 8.871697 7.989651 7.031741 1.340902 6.842422 25 C 10.289103 9.285018 8.389395 2.432669 5.374358 26 C 11.310498 10.463347 9.483658 3.708947 4.818798 27 C 12.621124 11.673881 10.744361 4.846359 3.499171 28 C 13.000663 11.837048 11.031775 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499652 8.764410 2.821169 4.821625 31 C 14.401592 13.182326 12.410783 6.442529 1.158704 32 H 2.145537 2.092127 3.114874 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106394 34 H 3.949477 4.088809 3.569099 5.754412 13.085417 35 H 6.223935 5.331308 5.868822 7.741064 14.256635 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688041 38 H 11.178180 10.536924 9.464341 4.064025 5.616909 39 H 13.434001 12.586113 11.606038 5.807214 3.477361 40 H 12.605820 11.144082 10.552565 4.838313 3.483999 41 H 10.139395 8.736975 8.110035 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783579 11.976778 43 H 4.005090 3.236683 2.078638 4.667745 11.943429 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203534 1.543401 0.000000 15 C 3.950536 3.585913 2.540772 1.563544 0.000000 16 C 4.040525 3.694703 3.549091 2.561728 1.394291 17 C 4.425974 4.635060 4.678862 3.828764 2.392340 18 C 4.793664 5.407207 5.066410 4.355814 2.792672 19 C 4.661735 5.280880 4.386246 3.830241 2.393626 20 C 4.232517 4.445224 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417428 22 C 6.775351 5.534411 3.599558 2.560170 3.594811 23 C 8.822362 7.251936 5.671778 4.726471 5.816645 24 C 8.984424 7.652583 5.718224 4.781010 5.730807 25 C 10.335723 9.076475 7.034700 6.144088 6.998097 26 C 11.465745 10.063802 8.150918 7.278059 8.207478 27 C 12.719252 11.381340 9.383353 8.532277 9.396841 28 C 12.955016 11.801446 9.641628 8.811633 9.543711 29 C 11.971815 10.977864 8.723319 7.906392 8.531138 30 C 10.634775 9.607627 7.385538 6.537020 7.205313 31 C 14.322270 13.208064 11.012207 10.203687 10.894507 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323047 4.000189 34 H 4.240326 3.472692 3.777322 2.786058 2.171806 35 H 5.568183 6.355555 6.137495 5.434057 3.870562 36 H 5.825750 5.203852 2.912637 2.183774 2.663010 37 H 9.668002 7.987080 6.583049 5.670556 6.774472 38 H 11.460164 9.911761 8.189056 7.324073 8.347377 39 H 13.599890 12.176754 10.261535 9.419157 10.328384 40 H 12.340581 11.502782 9.173371 8.396882 8.898938 41 H 9.905696 9.042239 6.747570 5.921354 6.465538 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123494 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540308 4.676922 4.975112 4.246233 2.979548 22 C 4.472559 5.647179 6.065104 5.450812 4.267664 23 C 6.403458 7.596326 8.192020 7.743254 6.631944 24 C 6.511736 7.600294 7.965213 7.351653 6.274726 25 C 7.810257 8.809560 9.052873 8.381128 7.380226 26 C 8.931478 9.966687 10.302741 9.698612 8.690235 27 C 10.150809 11.123086 11.367424 10.721497 9.768420 28 C 10.383591 11.254663 11.328225 10.592510 9.718871 29 C 9.442448 10.249576 10.209098 9.404613 8.571377 30 C 8.121509 8.986290 9.014962 8.226902 7.325933 31 C 11.740385 12.563277 12.574879 11.821196 10.999281 32 H 4.678247 4.772811 4.967125 4.919569 4.755414 33 H 4.032475 5.125717 6.056068 5.984778 5.062852 34 H 1.079096 2.123119 3.389661 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944488 4.864123 4.852867 3.892031 2.678719 37 H 7.254648 8.451319 9.125493 8.748512 7.655326 38 H 8.976609 10.080018 10.554132 10.035324 8.985718 39 H 11.031960 12.028147 12.332325 11.727532 10.763994 40 H 9.855013 10.564321 10.383410 9.518036 8.774140 41 H 7.452864 8.249880 8.165896 7.306605 6.442625 42 H 4.060842 5.011504 5.103500 4.177005 2.931619 43 H 4.391984 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208144 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531300 4.952763 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833638 9.944390 11.271183 33 H 4.653913 5.333427 6.746657 7.322655 8.772074 34 H 3.866931 4.577221 6.213439 6.550988 7.915304 35 H 5.999169 7.045123 9.116267 8.855906 9.879643 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835819 2.706727 2.735118 2.157627 39 H 8.142069 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894544 4.613053 3.395227 41 H 4.456348 3.755463 4.047442 2.657423 2.139827 42 H 2.695819 3.897795 6.110161 5.919053 7.109618 43 H 2.833098 3.577478 5.319554 5.504436 6.824498 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647432 10.996086 11.533889 10.819144 9.446566 34 H 8.922508 10.197883 10.571133 9.742740 8.401237 35 H 11.125419 12.142462 12.048374 10.912614 9.775024 36 H 6.239740 7.306054 7.292040 6.200286 4.906158 37 H 2.878884 4.208805 5.252329 5.286713 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306963 9.453792 9.565328 8.549956 7.267195 43 H 7.827269 9.079466 9.443462 8.635706 7.310720 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953354 4.152037 0.000000 34 H 11.955292 4.960934 3.559165 0.000000 35 H 13.250265 5.575906 7.023542 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505785 5.822956 37 H 6.583060 10.696674 7.377576 6.956351 10.033134 38 H 4.568980 12.464736 9.390121 8.838453 11.407110 39 H 2.663520 14.570516 11.726229 11.011558 13.108697 40 H 2.667009 13.134230 11.431808 10.255657 11.027632 41 H 4.587230 10.723885 8.990720 7.845969 8.912984 42 H 10.886420 4.573894 3.830071 4.516613 6.137461 43 H 10.818449 5.148609 2.784523 4.423662 7.181922 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210442 0.000000 39 H 8.304761 4.653397 2.449495 0.000000 40 H 6.521206 6.307561 4.943575 4.288181 0.000000 41 H 4.095040 4.776098 4.284040 4.943075 2.476325 42 H 2.679644 7.083296 8.472488 10.382586 8.888073 43 H 3.386479 6.145436 7.774620 9.896403 9.167201 41 42 43 41 H 0.000000 42 H 6.529691 0.000000 43 H 6.794840 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367596 0.0584597 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5431567921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5079074902 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000082 -0.000045 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2587 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1921 1790. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000572 -0.000000048 -0.000000178 2 9 -0.000000954 0.000001073 0.000000347 3 9 0.000000478 -0.000000097 0.000000024 4 8 -0.000000796 -0.000000000 -0.000000188 5 1 -0.000000826 0.000000218 -0.000000075 6 7 -0.000001357 -0.000000500 -0.000000516 7 7 -0.000000380 -0.000000609 -0.000000306 8 7 -0.000000627 -0.000000486 -0.000000382 9 7 0.000000331 -0.000000029 0.000000225 10 7 0.000001883 0.000000185 0.000000478 11 6 -0.000000843 -0.000000574 -0.000000485 12 6 -0.000001000 -0.000000545 -0.000000510 13 6 -0.000000318 -0.000000589 -0.000000426 14 6 -0.000000458 -0.000000274 -0.000000082 15 6 -0.000000345 0.000000331 -0.000000075 16 6 -0.000000629 0.000000445 0.000000208 17 6 -0.000000529 0.000000858 0.000000271 18 6 -0.000000190 0.000000774 0.000000313 19 6 0.000000228 0.000000482 0.000000281 20 6 0.000000161 0.000000116 0.000000164 21 6 0.000000026 -0.000000097 0.000000084 22 6 -0.000000107 -0.000000167 -0.000000206 23 6 -0.000000331 -0.000000087 0.000000054 24 6 0.000000158 0.000000057 -0.000000138 25 6 0.000000566 -0.000000000 0.000000134 26 6 0.000000420 0.000000007 0.000000168 27 6 0.000000788 0.000000069 0.000000170 28 6 0.000001209 0.000000160 0.000000368 29 6 0.000001338 0.000000047 0.000000348 30 6 0.000001012 0.000000121 0.000000243 31 6 0.000001651 0.000000091 0.000000268 32 1 -0.000000819 -0.000000476 -0.000000382 33 1 -0.000001308 -0.000000545 -0.000000565 34 1 -0.000000973 0.000000528 -0.000000009 35 1 -0.000000022 0.000001057 0.000000500 36 1 0.000000408 -0.000000175 0.000000003 37 1 -0.000000429 0.000000027 -0.000000093 38 1 0.000000118 -0.000000002 -0.000000000 39 1 0.000000712 0.000000066 0.000000149 40 1 0.000001726 0.000000125 0.000000404 41 1 0.000001107 0.000000054 0.000000241 42 1 -0.000000011 -0.000000759 -0.000000336 43 1 -0.000000496 -0.000000830 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000040 Search for a local minimum. Step number 215 out of a maximum of 236 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 215 DE= 2.59D-11 DEPred=-2.13D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.81642141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91660 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97922 0.00000 0.00000 0.00000 0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05947 D80 0.08185 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00004 0.00004 0.09465 D82 -3.04722 0.00000 0.00000 0.00004 0.00004 -3.04718 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.927232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329646 7.763647 2 9 0 -0.202198 7.355363 1.467770 3 9 0 3.056418 10.102785 4.835388 4 8 0 2.796155 5.892593 5.092504 5 1 0 1.848811 5.714514 5.058412 6 7 0 4.823082 6.250507 1.485235 7 7 0 4.793586 8.246664 2.542668 8 7 0 4.713247 7.233142 3.432940 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168754 9.200844 15.905143 11 6 0 4.861752 7.604477 1.395132 12 6 0 4.718895 6.055212 2.782124 13 6 0 4.478856 7.502940 4.825541 14 6 0 2.993709 7.285384 5.184842 15 6 0 2.087087 8.056260 4.170713 16 6 0 1.292216 7.347458 3.270809 17 6 0 0.558522 8.047958 2.330410 18 6 0 0.530566 9.442684 2.312194 19 6 0 1.358801 10.109769 3.179680 20 6 0 2.142549 9.441790 4.068038 21 6 0 2.642661 7.810297 6.510543 22 6 0 2.259802 7.094262 7.630108 23 6 0 1.764492 5.490336 9.380835 24 6 0 1.654687 6.828316 9.751697 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071178 6.442374 12.153580 27 6 0 0.701892 6.923081 13.395568 28 6 0 0.522759 8.296410 13.582288 29 6 0 0.718239 9.178825 12.516158 30 6 0 1.087113 8.688144 11.278266 31 6 0 0.141122 8.796493 14.864436 32 1 0 4.948571 8.130791 0.459509 33 1 0 4.647509 5.110853 3.293013 34 1 0 1.282536 6.268992 3.235239 35 1 0 -0.184756 9.941788 1.667761 36 1 0 2.662073 8.883321 6.635870 37 1 0 1.583600 4.618166 9.986171 38 1 0 1.213217 5.378385 12.028464 39 1 0 0.553311 6.244530 14.222626 40 1 0 0.579301 10.239671 12.664850 41 1 0 1.240775 9.359626 10.446707 42 1 0 4.764462 8.531453 5.012101 43 1 0 5.076206 6.831558 5.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787886 4.926308 4.226057 0.000000 5 H 2.758953 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145333 5.402284 4.153182 4.679869 7 N 6.506840 5.187262 3.423376 4.004129 4.627360 8 N 5.342679 5.295133 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212067 10 N 9.328706 14.554884 11.565238 11.689670 11.570507 11 C 7.256604 5.070594 4.619105 4.568128 5.105819 12 C 5.615692 5.256907 4.833484 3.010187 3.678986 13 C 4.290975 5.762696 2.963549 2.344348 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301075 1.342583 4.091053 4.157134 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869294 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947242 23 C 1.690541 8.364376 6.603397 4.428986 4.329053 24 C 2.555285 8.505835 6.071004 4.887392 4.827541 25 C 3.984971 9.724766 7.069510 6.342644 6.259061 26 C 4.674701 10.800073 8.419960 7.289486 7.174671 27 C 6.049220 11.969821 9.430323 8.624890 8.502013 28 C 6.750805 12.172620 9.283894 9.111701 9.004502 29 C 6.299867 11.235617 8.081770 8.380196 8.300458 30 C 4.993849 9.984210 6.884043 6.999970 6.936082 31 C 8.173381 13.478330 10.525547 10.534348 10.419832 32 H 8.281715 5.305496 5.159198 5.577371 6.049530 33 H 5.087061 5.647035 5.461674 2.697555 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987982 35 H 8.016442 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210053 3.368146 3.631956 37 H 2.421530 9.123841 7.666864 5.200233 5.055207 38 H 4.384648 10.836979 8.801005 7.132857 7.007038 39 H 6.735512 12.825408 10.453321 9.408153 9.270493 40 H 7.131294 11.588985 8.213119 9.008437 8.941286 41 H 4.941494 9.312387 5.944388 6.565593 6.533779 42 H 4.923966 6.213950 2.327601 3.293065 4.054418 43 H 3.969372 6.626720 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254957 3.338368 2.455341 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616940 12.003989 16 C 4.105921 3.687595 3.426778 5.547985 12.852855 17 C 4.704426 4.245033 4.375070 6.593155 13.643001 18 C 5.412906 4.433613 4.861375 6.833118 13.613075 19 C 5.455849 3.959128 4.426221 6.114044 12.849007 20 C 4.903103 3.283760 3.448183 5.019284 12.063052 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501372 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310490 10.463337 9.483646 3.708946 4.818798 27 C 12.621117 11.673872 10.744350 4.846358 3.499171 28 C 13.000661 11.837046 11.031772 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761180 9.499659 8.764417 2.821171 4.821624 31 C 14.401590 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949471 4.088804 3.569097 5.754419 13.085430 35 H 6.223932 5.331304 5.868821 7.741074 14.256658 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881202 7.718654 3.332259 7.688037 38 H 11.178166 10.536907 9.464321 4.064021 5.616910 39 H 13.433991 12.586100 11.606022 5.807213 3.477360 40 H 12.605828 11.144095 10.552577 4.838316 3.483999 41 H 10.139404 8.736990 8.110051 2.453993 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236684 2.078637 4.667740 11.943421 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792673 19 C 4.661734 5.280882 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573288 1.390436 21 C 5.579799 4.614345 2.511038 1.468419 2.417430 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671776 4.726472 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034696 6.144089 6.998102 26 C 11.465737 10.063793 8.150903 7.278057 8.207489 27 C 12.719245 11.381331 9.383339 8.532275 9.396851 28 C 12.955015 11.801443 9.641624 8.811633 9.543718 29 C 11.971820 10.977869 8.723325 7.906394 8.531140 30 C 10.634781 9.607632 7.385546 6.537022 7.205313 31 C 14.322269 13.208061 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323050 4.000193 34 H 4.240318 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663013 37 H 9.668002 7.987080 6.583048 5.670557 6.774477 38 H 11.460150 9.911744 8.189031 7.324068 8.347390 39 H 13.599879 12.176741 10.261516 9.419154 10.328397 40 H 12.340590 11.502791 9.173384 8.396886 8.898936 41 H 9.905707 9.042251 6.747589 5.921358 6.465532 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472562 5.647184 6.065109 5.450816 4.267666 23 C 6.403465 7.596334 8.192028 7.743260 6.631947 24 C 6.511743 7.600303 7.965223 7.351659 6.274729 25 C 7.810266 8.809572 9.052885 8.381136 7.380231 26 C 8.931498 9.966714 10.302767 9.698629 8.690243 27 C 10.150829 11.123112 11.367451 10.721515 9.768429 28 C 10.383602 11.254678 11.328241 10.592521 9.718877 29 C 9.442448 10.249577 10.209100 9.404615 8.571378 30 C 8.121507 8.986288 9.014960 8.226902 7.325934 31 C 11.740396 12.563293 12.574895 11.821208 10.999287 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032479 5.125720 6.056071 5.984782 5.062856 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944492 4.864128 4.852873 3.892035 2.678722 37 H 7.254655 8.451327 9.125501 8.748517 7.655329 38 H 8.976637 10.080055 10.554167 10.035346 8.985727 39 H 11.031987 12.028183 12.332360 11.727555 10.764005 40 H 9.855006 10.564312 10.383402 9.518033 8.774140 41 H 7.452850 8.249862 8.165880 7.306595 6.442621 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787501 29 C 6.453191 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746656 7.322654 8.772072 34 H 3.866934 4.577225 6.213448 6.550996 7.915315 35 H 5.999174 7.045129 9.116277 8.855918 9.879659 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197173 4.835816 2.706729 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456354 3.755466 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109613 43 H 2.833096 3.577476 5.319550 5.504430 6.824491 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820174 11.500739 33 H 9.647422 10.996076 11.533886 10.819148 9.446571 34 H 8.922530 10.197905 10.571145 9.742741 8.401236 35 H 11.125452 12.142496 12.048395 10.912618 9.775023 36 H 6.239735 7.306050 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306944 9.453775 9.565323 8.549964 7.267205 43 H 7.827245 9.079444 9.443454 8.635712 7.310730 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955304 4.960926 3.559167 0.000000 35 H 13.250287 5.575897 7.023544 4.254335 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583056 10.696674 7.377577 6.956359 10.033144 38 H 4.568981 12.464723 9.390104 8.838484 11.407153 39 H 2.663520 14.570507 11.726215 11.011586 13.108741 40 H 2.667009 13.134239 11.431816 10.255651 11.027623 41 H 4.587230 10.723894 8.990732 7.845956 8.912965 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423660 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592711 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288180 0.000000 41 H 4.095050 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083294 8.472457 10.382562 8.888090 43 H 3.386475 6.145433 7.774581 9.896372 9.167217 41 42 43 41 H 0.000000 42 H 6.529716 0.000000 43 H 6.794864 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428369350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075876363 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1689 217. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.73D-09 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000086 -0.000000164 2 9 -0.000000900 0.000001079 0.000000341 3 9 0.000000461 -0.000000191 0.000000016 4 8 -0.000000846 -0.000000173 -0.000000225 5 1 -0.000000898 0.000000209 -0.000000064 6 7 -0.000001200 -0.000000529 -0.000000470 7 7 -0.000000503 -0.000000523 -0.000000380 8 7 -0.000000672 -0.000000631 -0.000000446 9 7 0.000000275 -0.000000058 -0.000000012 10 7 0.000001894 0.000000172 0.000000452 11 6 -0.000000844 -0.000000460 -0.000000367 12 6 -0.000001176 -0.000000552 -0.000000478 13 6 -0.000000342 -0.000000589 -0.000000319 14 6 -0.000000325 -0.000000064 -0.000000159 15 6 -0.000000233 0.000000128 0.000000079 16 6 -0.000000638 0.000000519 0.000000090 17 6 -0.000000561 0.000000761 0.000000284 18 6 -0.000000106 0.000000822 0.000000375 19 6 0.000000241 0.000000480 0.000000306 20 6 0.000000170 0.000000236 0.000000106 21 6 0.000000012 -0.000000157 -0.000000120 22 6 0.000000007 -0.000000035 0.000000019 23 6 -0.000000282 -0.000000001 -0.000000129 24 6 0.000000251 -0.000000011 0.000000106 25 6 0.000000548 0.000000032 0.000000099 26 6 0.000000452 0.000000010 0.000000072 27 6 0.000000787 0.000000057 0.000000184 28 6 0.000001270 0.000000081 0.000000255 29 6 0.000001374 0.000000124 0.000000308 30 6 0.000001010 0.000000056 0.000000230 31 6 0.000001574 0.000000167 0.000000444 32 1 -0.000000820 -0.000000478 -0.000000402 33 1 -0.000001351 -0.000000562 -0.000000525 34 1 -0.000000986 0.000000487 0.000000079 35 1 -0.000000085 0.000001072 0.000000504 36 1 0.000000347 -0.000000113 0.000000007 37 1 -0.000000477 -0.000000024 -0.000000098 38 1 0.000000080 -0.000000024 0.000000009 39 1 0.000000694 0.000000042 0.000000169 40 1 0.000001717 0.000000148 0.000000408 41 1 0.000001101 0.000000074 0.000000255 42 1 0.000000018 -0.000000670 -0.000000349 43 1 -0.000000461 -0.000000824 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000024 Search for a local minimum. Step number 216 out of a maximum of 236 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 216 DE= -4.27D-11 DEPred=-5.93D-12 R= 7.21D+00 Trust test= 7.21D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.28846878D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05947 -0.00000 0.00000 -0.00001 -0.00001 -3.05949 D80 0.08189 -0.00000 0.00000 -0.00001 -0.00001 0.08188 D81 0.09465 -0.00000 0.00000 -0.00001 -0.00001 0.09463 D82 -3.04718 0.00000 0.00000 -0.00001 -0.00001 -3.04719 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.489866D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230133 5.329646 7.763649 2 9 0 -0.202202 7.355358 1.467776 3 9 0 3.056418 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848815 5.714513 5.058416 6 7 0 4.823082 6.250509 1.485234 7 7 0 4.793584 8.246667 2.542666 8 7 0 4.713247 7.233145 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168761 9.200844 15.905141 11 6 0 4.861750 7.604479 1.395131 12 6 0 4.718894 6.055214 2.782123 13 6 0 4.478857 7.502943 4.825540 14 6 0 2.993712 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347455 3.270812 17 6 0 0.558519 8.047954 2.330414 18 6 0 0.530562 9.442681 2.312198 19 6 0 1.358798 10.109766 3.179681 20 6 0 2.142548 9.441788 4.068038 21 6 0 2.642664 7.810297 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764499 5.490336 9.380835 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071165 6.442373 12.153576 27 6 0 0.701877 6.923080 13.395564 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718251 9.178826 12.516159 30 6 0 1.087126 8.688146 11.278268 31 6 0 0.141117 8.796494 14.864433 32 1 0 4.948568 8.130793 0.459507 33 1 0 4.647510 5.110855 3.293011 34 1 0 1.282535 6.268989 3.235244 35 1 0 -0.184763 9.941783 1.667766 36 1 0 2.662073 8.883322 6.635869 37 1 0 1.583609 4.618166 9.986171 38 1 0 1.213193 5.378383 12.028458 39 1 0 0.553285 6.244528 14.222619 40 1 0 0.579322 10.239673 12.664854 41 1 0 1.240798 9.359628 10.446712 42 1 0 4.764462 8.531455 5.012098 43 1 0 5.076210 6.831562 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153183 4.679870 7 N 6.506839 5.187263 3.423373 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614721 4.747002 4.191295 4.212065 10 N 9.328706 14.554876 11.565239 11.689669 11.570504 11 C 7.256603 5.070596 4.619103 4.568128 5.105821 12 C 5.615691 5.256907 4.833482 3.010187 3.678986 13 C 4.290974 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484317 17 C 6.301073 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807730 2.869293 2.389976 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364373 6.603397 4.428985 4.329050 24 C 2.555285 8.505831 6.071005 4.887391 4.827539 25 C 3.984971 9.724760 7.069510 6.342643 6.259058 26 C 4.674702 10.800062 8.419961 7.289485 7.174666 27 C 6.049220 11.969809 9.430325 8.624889 8.502008 28 C 6.750805 12.172613 9.283895 9.111701 9.004499 29 C 6.299868 11.235615 8.081770 8.380195 8.300457 30 C 4.993849 9.984209 6.884043 6.999969 6.936082 31 C 8.173381 13.478322 10.525548 10.534347 10.419828 32 H 8.281714 5.305500 5.159195 5.577371 6.049532 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720885 2.551193 4.517201 2.425314 1.987982 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631956 37 H 2.421529 9.123837 7.666863 5.200232 5.055204 38 H 4.384648 10.836963 8.801008 7.132856 7.007031 39 H 6.735512 12.825393 10.453323 9.408152 9.270487 40 H 7.131294 11.588986 8.213118 9.008437 8.941286 41 H 4.941494 9.312391 5.944387 6.565593 6.533781 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969371 6.626720 3.891766 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205762 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616938 12.003987 16 C 4.105922 3.687596 3.426778 5.547982 12.852850 17 C 4.704427 4.245034 4.375070 6.593151 13.642994 18 C 5.412906 4.433613 4.861374 6.833115 13.613069 19 C 5.455848 3.959127 4.426220 6.114042 12.849003 20 C 4.903102 3.283759 3.448181 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501371 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310492 10.463340 9.483649 3.708946 4.818798 27 C 12.621119 11.673874 10.744353 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499657 8.764415 2.821170 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114874 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949474 4.088807 3.569098 5.754416 13.085424 35 H 6.223932 5.331305 5.868821 7.741070 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697105 37 H 9.242546 8.881201 7.718653 3.332259 7.688038 38 H 11.178170 10.536912 9.464326 4.064022 5.616910 39 H 13.433993 12.586103 11.606026 5.807213 3.477360 40 H 12.605825 11.144091 10.552574 4.838315 3.483999 41 H 10.139402 8.736986 8.110046 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792672 19 C 4.661733 5.280880 4.386246 3.830241 2.393626 20 C 4.232517 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594812 23 C 8.822361 7.251934 5.671776 4.726471 5.816647 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465739 10.063795 8.150908 7.278057 8.207485 27 C 12.719247 11.381334 9.383343 8.532275 9.396848 28 C 12.955015 11.801444 9.641626 8.811633 9.543715 29 C 11.971818 10.977867 8.723324 7.906394 8.531139 30 C 10.634779 9.607630 7.385543 6.537022 7.205312 31 C 14.322269 13.208062 11.012205 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777322 2.786058 2.171806 35 H 5.568179 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583048 5.670556 6.774475 38 H 11.460154 9.911749 8.189038 7.324069 8.347386 39 H 13.599882 12.176744 10.261521 9.419155 10.328393 40 H 12.340588 11.502788 9.173381 8.396885 8.898936 41 H 9.905704 9.042247 6.747584 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065107 5.450815 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351657 6.274729 25 C 7.810262 8.809567 9.052881 8.381133 7.380229 26 C 8.931491 9.966705 10.302758 9.698623 8.690240 27 C 10.150822 11.123103 11.367442 10.721509 9.768426 28 C 10.383597 11.254672 11.328235 10.592518 9.718875 29 C 9.442447 10.249575 10.209098 9.404614 8.571378 30 C 8.121506 8.986287 9.014960 8.226902 7.325934 31 C 11.740391 12.563287 12.574889 11.821204 10.999285 32 H 4.678244 4.772807 4.967120 4.919566 4.755413 33 H 4.032477 5.125719 6.056069 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678721 37 H 7.254652 8.451324 9.125498 8.748515 7.655328 38 H 8.976628 10.080043 10.554156 10.035339 8.985725 39 H 11.031978 12.028171 12.332349 11.727548 10.764002 40 H 9.855007 10.564313 10.383403 9.518033 8.774140 41 H 7.452853 8.249866 8.165884 7.306597 6.442622 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944389 11.271182 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915310 35 H 5.999172 7.045127 9.116274 8.855914 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435283 13.668742 13.850003 12.820172 11.500737 33 H 9.647424 10.996079 11.533887 10.819146 9.446569 34 H 8.922522 10.197897 10.571140 9.742739 8.401234 35 H 11.125441 12.142485 12.048387 10.912615 9.775022 36 H 6.239737 7.306052 7.292041 6.200289 4.906162 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453780 9.565325 8.549962 7.267203 43 H 7.827252 9.079451 9.443457 8.635711 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955298 4.960930 3.559167 0.000000 35 H 13.250279 5.575900 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822959 37 H 6.583057 10.696673 7.377575 6.956355 10.033140 38 H 4.568981 12.464727 9.390108 8.838473 11.407140 39 H 2.663520 14.570510 11.726219 11.011576 13.108727 40 H 2.667009 13.134237 11.431814 10.255651 11.027624 41 H 4.587230 10.723892 8.990728 7.845958 8.912969 42 H 10.886417 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472466 10.382569 8.888086 43 H 3.386477 6.145433 7.774592 9.896381 9.167213 41 42 43 41 H 0.000000 42 H 6.529709 0.000000 43 H 6.794858 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5430355689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077862671 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000013 -0.000007 0.000004 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2404 2006. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2439 2414. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000055 -0.000000082 2 9 -0.000000916 0.000001075 0.000000336 3 9 0.000000481 -0.000000124 0.000000028 4 8 -0.000000798 -0.000000063 -0.000000189 5 1 -0.000000849 0.000000223 -0.000000075 6 7 -0.000001274 -0.000000492 -0.000000509 7 7 -0.000000445 -0.000000592 -0.000000350 8 7 -0.000000635 -0.000000578 -0.000000394 9 7 0.000000376 -0.000000117 0.000000057 10 7 0.000001896 0.000000168 0.000000439 11 6 -0.000000838 -0.000000519 -0.000000447 12 6 -0.000001093 -0.000000533 -0.000000482 13 6 -0.000000342 -0.000000618 -0.000000378 14 6 -0.000000408 -0.000000142 -0.000000094 15 6 -0.000000272 0.000000143 0.000000056 16 6 -0.000000620 0.000000505 0.000000127 17 6 -0.000000578 0.000000753 0.000000270 18 6 -0.000000191 0.000000660 0.000000287 19 6 0.000000232 0.000000806 0.000000280 20 6 0.000000196 0.000000056 0.000000195 21 6 -0.000000018 -0.000000142 0.000000012 22 6 -0.000000080 -0.000000038 -0.000000082 23 6 -0.000000266 -0.000000036 -0.000000079 24 6 0.000000162 0.000000024 -0.000000041 25 6 0.000000557 0.000000011 0.000000129 26 6 0.000000453 0.000000020 0.000000087 27 6 0.000000802 0.000000032 0.000000180 28 6 0.000001249 0.000000099 0.000000284 29 6 0.000001353 0.000000113 0.000000297 30 6 0.000001018 0.000000059 0.000000226 31 6 0.000001590 0.000000160 0.000000433 32 1 -0.000000818 -0.000000475 -0.000000398 33 1 -0.000001332 -0.000000556 -0.000000539 34 1 -0.000000981 0.000000525 0.000000037 35 1 -0.000000072 0.000001092 0.000000484 36 1 0.000000381 -0.000000186 -0.000000006 37 1 -0.000000452 0.000000024 -0.000000112 38 1 0.000000104 0.000000001 0.000000017 39 1 0.000000716 0.000000060 0.000000169 40 1 0.000001703 0.000000139 0.000000409 41 1 0.000001082 0.000000060 0.000000258 42 1 -0.000000000 -0.000000721 -0.000000338 43 1 -0.000000467 -0.000000825 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000033 Search for a local minimum. Step number 217 out of a maximum of 236 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 217 Trust test= 0.00D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.73482243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08362 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00001 0.00001 0.00590 D79 -3.05949 0.00000 0.00000 0.00008 0.00008 -3.05941 D80 0.08188 0.00000 0.00000 0.00008 0.00008 0.08195 D81 0.09463 0.00000 0.00000 0.00008 0.00008 0.09471 D82 -3.04719 0.00000 0.00000 0.00008 0.00008 -3.04711 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01057 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00001 0.00001 -3.13079 D87 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13309 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.438744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230102 5.329646 7.763643 2 9 0 -0.202189 7.355395 1.467757 3 9 0 3.056435 10.102783 4.835394 4 8 0 2.796136 5.892593 5.092501 5 1 0 1.848791 5.714522 5.058406 6 7 0 4.823076 6.250491 1.485239 7 7 0 4.793595 8.246649 2.542673 8 7 0 4.713245 7.233127 3.432945 9 7 0 1.924703 7.702228 8.771194 10 7 0 -0.168746 9.200838 15.905149 11 6 0 4.861758 7.604461 1.395137 12 6 0 4.718884 6.055196 2.782128 13 6 0 4.478852 7.502926 4.825545 14 6 0 2.993702 7.285382 5.184841 15 6 0 2.087090 8.056268 4.170711 16 6 0 1.292218 7.347473 3.270802 17 6 0 0.558533 8.047981 2.330401 18 6 0 0.530589 9.442708 2.312187 19 6 0 1.358825 10.109785 3.179678 20 6 0 2.142564 9.441797 4.068039 21 6 0 2.642657 7.810295 6.510543 22 6 0 2.259792 7.094262 7.630106 23 6 0 1.764474 5.490337 9.380832 24 6 0 1.654680 6.828317 9.751696 25 6 0 1.266116 7.316117 11.080969 26 6 0 1.071248 6.442380 12.153598 27 6 0 0.701964 6.923085 13.395587 28 6 0 0.522763 8.296407 13.582292 29 6 0 0.718172 9.178817 12.516144 30 6 0 1.087044 8.688138 11.278250 31 6 0 0.141128 8.796489 14.864440 32 1 0 4.948583 8.130775 0.459514 33 1 0 4.647490 5.110838 3.293016 34 1 0 1.282529 6.269007 3.235230 35 1 0 -0.184726 9.941819 1.667751 36 1 0 2.662076 8.883320 6.635871 37 1 0 1.583571 4.618169 9.986166 38 1 0 1.213346 5.378397 12.028494 39 1 0 0.553440 6.244538 14.222659 40 1 0 0.579181 10.239658 12.664824 41 1 0 1.240652 9.359616 10.446679 42 1 0 4.764466 8.531436 5.012106 43 1 0 5.076195 6.831539 5.439864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046834 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758956 4.448790 4.556860 0.964538 0.000000 6 N 6.854912 5.145329 5.402288 4.153182 4.679867 7 N 6.506838 5.187257 3.423380 4.004129 4.627359 8 N 5.342676 5.295130 3.598168 2.868182 3.626759 9 N 2.595683 7.614733 4.747000 4.191295 4.212070 10 N 9.328704 14.554898 11.565240 11.689669 11.570510 11 C 7.256601 5.070588 4.619110 4.568127 5.105818 12 C 5.615688 5.256904 4.833487 3.010187 3.678986 13 C 4.290973 5.762694 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512658 3.610814 2.360013 2.456406 2.515663 16 C 5.013669 2.341855 3.626588 2.774352 2.484316 17 C 6.301080 1.342583 4.091053 4.157133 3.814683 18 C 7.037329 2.367890 3.630725 5.046401 4.814430 19 C 6.679939 3.599181 2.371355 4.848655 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869292 2.389975 2.670429 22 C 1.769911 6.641091 4.182853 2.858515 2.947244 23 C 1.690541 8.364386 6.603395 4.428986 4.329057 24 C 2.555284 8.505846 6.071002 4.887391 4.827545 25 C 3.984970 9.724778 7.069509 6.342643 6.259064 26 C 4.674700 10.800113 8.419954 7.289485 7.174685 27 C 6.049219 11.969859 9.430319 8.624889 8.502025 28 C 6.750803 12.172633 9.283895 9.111700 9.004505 29 C 6.299866 11.235603 8.081776 8.380195 8.300451 30 C 4.993848 9.984193 6.884048 6.999969 6.936074 31 C 8.173379 13.478343 10.525549 10.534347 10.419834 32 H 8.281712 5.305490 5.159202 5.577370 6.049528 33 H 5.087057 5.647033 5.461676 2.697555 3.363592 34 H 4.720891 2.551193 4.517201 2.425314 1.987983 35 H 8.016448 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103112 2.210052 3.368146 3.631956 37 H 2.421530 9.123850 7.666862 5.200233 5.055210 38 H 4.384647 10.837040 8.800994 7.132855 7.007061 39 H 6.735511 12.825463 10.453314 9.408152 9.270512 40 H 7.131292 11.588952 8.213129 9.008436 8.941272 41 H 4.941493 9.312343 5.944399 6.565591 6.533760 42 H 4.923964 6.213947 2.327601 3.293065 4.054418 43 H 3.969367 6.626719 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974537 6.879056 6.040938 0.000000 10 N 15.542092 14.286045 13.537415 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810952 14.352619 13 C 3.583954 2.421506 1.437730 4.704417 12.134278 14 C 4.254957 3.338368 2.455341 3.765427 11.339976 15 C 4.237712 3.164162 2.849307 4.616943 12.003994 16 C 4.105919 3.687592 3.426776 5.547990 12.852863 17 C 4.704423 4.245030 4.375068 6.593161 13.643012 18 C 5.412905 4.433610 4.861374 6.833125 13.613089 19 C 5.455850 3.959128 4.426221 6.114049 12.849018 20 C 4.903105 3.283762 3.448184 5.019286 12.063059 21 C 5.695691 4.534417 3.753941 2.374379 9.904353 22 C 6.711316 5.799149 4.863628 1.335660 8.877601 23 C 8.501368 7.970775 6.863667 2.299955 7.750605 24 C 8.871692 7.989647 7.031735 1.340901 6.842421 25 C 10.289098 9.285015 8.389390 2.432669 5.374357 26 C 11.310478 10.463324 9.483629 3.708943 4.818798 27 C 12.621107 11.673861 10.744336 4.846356 3.499171 28 C 13.000659 11.837047 11.031770 5.046300 2.586861 29 C 12.128733 10.814256 10.111915 4.202461 3.503208 30 C 10.761186 9.499671 8.764429 2.821175 4.821624 31 C 14.401589 13.182326 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306432 33 H 2.144224 3.227642 2.127913 6.643742 14.106386 34 H 3.949467 4.088800 3.569094 5.754424 13.085437 35 H 6.223929 5.331301 5.868819 7.741083 14.256676 36 H 6.175007 4.658648 4.145982 2.549177 9.697107 37 H 9.242544 8.881200 7.718651 3.332259 7.688032 38 H 11.178145 10.536881 9.464291 4.064016 5.616911 39 H 13.433975 12.586081 11.605999 5.807210 3.477361 40 H 12.605840 11.144116 10.552597 4.838320 3.483999 41 H 10.139419 8.737014 8.110075 2.453999 5.639726 42 H 4.200587 2.485971 2.044989 4.783574 11.976772 43 H 4.005090 3.236683 2.078637 4.667736 11.943415 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203536 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040517 3.694702 3.549088 2.561728 1.394291 17 C 4.425965 4.635058 4.678859 3.828764 2.392340 18 C 4.793658 5.407207 5.066409 4.355815 2.792673 19 C 4.661735 5.280883 4.386246 3.830241 2.393626 20 C 4.232520 4.445229 3.129102 2.573288 1.390435 21 C 5.579799 4.614344 2.511037 1.468419 2.417431 22 C 6.775350 5.534409 3.599555 2.560170 3.594815 23 C 8.822358 7.251930 5.671772 4.726471 5.816652 24 C 8.984421 7.652577 5.718217 4.781009 5.730814 25 C 10.335720 9.076469 7.034692 6.144088 6.998106 26 C 11.465726 10.063777 8.150883 7.278053 8.207500 27 C 12.719236 11.381318 9.383322 8.532273 9.396862 28 C 12.955014 11.801440 9.641622 8.811633 9.543723 29 C 11.971829 10.977876 8.723338 7.906398 8.531137 30 C 10.634790 9.607640 7.385560 6.537026 7.205309 31 C 14.322269 13.208058 11.012201 10.203688 10.894519 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323050 4.000194 34 H 4.240314 3.472687 3.777319 2.786058 2.171806 35 H 5.568173 6.355553 6.137493 5.434058 3.870563 36 H 5.825751 5.203852 2.912635 2.183774 2.663014 37 H 9.668000 7.987077 6.583045 5.670557 6.774480 38 H 11.460129 9.911718 8.188995 7.324060 8.347406 39 H 13.599864 12.176721 10.261489 9.419150 10.328413 40 H 12.340606 11.502806 9.173409 8.396892 8.898929 41 H 9.905725 9.042269 6.747620 5.921365 6.465520 42 H 3.735132 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369129 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540312 4.676928 4.975117 4.246238 2.979550 22 C 4.472566 5.647188 6.065113 5.450819 4.267667 23 C 6.403471 7.596342 8.192035 7.743265 6.631950 24 C 6.511750 7.600311 7.965231 7.351665 6.274732 25 C 7.810273 8.809582 9.052896 8.381143 7.380234 26 C 8.931522 9.966746 10.302798 9.698649 8.690252 27 C 10.150851 11.123143 11.367481 10.721535 9.768439 28 C 10.383609 11.254689 11.328253 10.592531 9.718882 29 C 9.442441 10.249567 10.209092 9.404612 8.571378 30 C 8.121496 8.986274 9.014949 8.226896 7.325931 31 C 11.740404 12.563304 12.574909 11.821218 10.999293 32 H 4.678238 4.772799 4.967116 4.919566 4.755416 33 H 4.032478 5.125720 6.056071 5.984783 5.062857 34 H 1.079096 2.123119 3.389660 3.841937 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944493 4.864129 4.852875 3.892036 2.678722 37 H 7.254660 8.451334 9.125508 8.748522 7.655331 38 H 8.976673 10.080103 10.554213 10.035374 8.985740 39 H 11.032018 12.028226 12.332402 11.727583 10.764018 40 H 9.854988 10.564287 10.383380 9.518020 8.774136 41 H 7.452824 8.249826 8.165846 7.306573 6.442612 42 H 4.060839 5.011500 5.103497 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544072 1.468298 0.000000 26 C 6.015362 4.722242 3.012504 2.501695 1.397113 27 C 7.208138 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202705 4.255583 2.787500 29 C 6.453195 5.531304 4.952758 3.747542 2.414460 30 C 5.091323 4.150270 3.779556 2.472148 1.397651 31 C 8.775979 7.727995 6.605744 5.683722 4.215656 32 H 6.483437 7.727959 9.833635 9.944387 11.271181 33 H 4.653914 5.333425 6.746651 7.322649 8.772067 34 H 3.866936 4.577228 6.213454 6.551003 7.915322 35 H 5.999177 7.045135 9.116287 8.855929 9.879672 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928873 38 H 6.197164 4.835810 2.706731 2.735115 2.157626 39 H 8.142060 6.862610 5.047644 4.641448 3.395056 40 H 6.930722 6.169793 5.894538 4.613053 3.395227 41 H 4.456363 3.755470 4.047436 2.657423 2.139827 42 H 2.695818 3.897792 6.110156 5.919045 7.109610 43 H 2.833095 3.577472 5.319543 5.504422 6.824483 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435272 13.668733 13.850004 12.820183 11.500748 33 H 9.647405 10.996061 11.533881 10.819153 9.446578 34 H 8.922554 10.197927 10.571153 9.742733 8.401225 35 H 11.125490 12.142533 12.048411 10.912608 9.775009 36 H 6.239730 7.306047 7.292043 6.200297 4.906170 37 H 2.878886 4.208803 5.252320 5.286702 4.298916 38 H 1.080695 2.125209 3.377273 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306920 9.453755 9.565321 8.549981 7.267225 43 H 7.827213 9.079416 9.443448 8.635728 7.310748 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953346 4.152036 0.000000 34 H 11.955312 4.960921 3.559166 0.000000 35 H 13.250304 5.575893 7.023544 4.254336 0.000000 36 H 8.606513 6.628863 5.417395 4.505790 5.822965 37 H 6.583051 10.696672 7.377573 6.956366 10.033153 38 H 4.568981 12.464706 9.390076 8.838522 11.407209 39 H 2.663520 14.570495 11.726194 11.011619 13.108794 40 H 2.667009 13.134255 11.431829 10.255632 11.027596 41 H 4.587230 10.723911 8.990748 7.845929 8.912925 42 H 10.886413 4.573895 3.830071 4.516609 6.137457 43 H 10.818435 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592700 2.210457 0.000000 39 H 8.304749 4.653399 2.449497 0.000000 40 H 6.521225 6.307547 4.943575 4.288181 0.000000 41 H 4.095065 4.776085 4.284039 4.943076 2.476325 42 H 2.679641 7.083292 8.472415 10.382530 8.888123 43 H 3.386474 6.145428 7.774527 9.896331 9.167249 41 42 43 41 H 0.000000 42 H 6.529757 0.000000 43 H 6.794906 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367605 0.0584597 0.0557287 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427852927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075359921 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000072 0.000041 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2957 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2425 2202. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000561 -0.000000131 -0.000000159 2 9 -0.000000881 0.000001095 0.000000355 3 9 0.000000467 -0.000000191 0.000000008 4 8 -0.000000786 -0.000000189 -0.000000224 5 1 -0.000000917 0.000000214 -0.000000048 6 7 -0.000001184 -0.000000515 -0.000000478 7 7 -0.000000539 -0.000000536 -0.000000420 8 7 -0.000000640 -0.000000657 -0.000000438 9 7 0.000000302 -0.000000006 -0.000000065 10 7 0.000001892 0.000000177 0.000000466 11 6 -0.000000835 -0.000000421 -0.000000373 12 6 -0.000001206 -0.000000551 -0.000000472 13 6 -0.000000387 -0.000000635 -0.000000309 14 6 -0.000000277 0.000000015 -0.000000252 15 6 -0.000000216 0.000000089 0.000000121 16 6 -0.000000640 0.000000546 0.000000066 17 6 -0.000000577 0.000000837 0.000000266 18 6 -0.000000031 0.000000907 0.000000473 19 6 0.000000177 0.000000250 0.000000231 20 6 0.000000100 0.000000319 0.000000045 21 6 0.000000014 -0.000000133 -0.000000223 22 6 -0.000000043 -0.000000037 0.000000103 23 6 -0.000000273 0.000000018 -0.000000132 24 6 0.000000212 -0.000000092 0.000000205 25 6 0.000000551 0.000000037 0.000000108 26 6 0.000000453 0.000000022 0.000000040 27 6 0.000000763 0.000000062 0.000000191 28 6 0.000001268 0.000000067 0.000000264 29 6 0.000001385 0.000000148 0.000000326 30 6 0.000001031 0.000000029 0.000000222 31 6 0.000001575 0.000000163 0.000000426 32 1 -0.000000816 -0.000000482 -0.000000400 33 1 -0.000001353 -0.000000567 -0.000000511 34 1 -0.000000990 0.000000475 0.000000090 35 1 -0.000000064 0.000001037 0.000000540 36 1 0.000000333 -0.000000083 0.000000024 37 1 -0.000000473 -0.000000044 -0.000000087 38 1 0.000000059 -0.000000039 0.000000008 39 1 0.000000677 0.000000038 0.000000171 40 1 0.000001732 0.000000157 0.000000415 41 1 0.000001121 0.000000092 0.000000251 42 1 0.000000017 -0.000000658 -0.000000339 43 1 -0.000000441 -0.000000827 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000040 Search for a local minimum. Step number 218 out of a maximum of 236 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 218 DE= 2.73D-12 DEPred=-1.44D-11 R=-1.90D-01 Trust test=-1.90D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.06497926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39971 0.60029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 -0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 -0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 0.00000 2.64118 R38 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 -0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 0.00000 -0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 -0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A6 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 -0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 -0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 0.00000 -0.00000 1.93469 A16 1.87749 0.00000 -0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 -0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 -0.00000 0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 -0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 -0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 -0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 0.00000 -0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 0.00000 2.11990 A40 2.05785 -0.00000 -0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 -0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 -0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 -0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 -0.00000 0.00000 2.23328 A52 1.99930 -0.00000 -0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 -0.00000 0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 -0.00000 0.00000 2.12257 A56 2.08039 0.00000 -0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 -0.00000 0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A62 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 0.00000 2.09145 A64 2.09507 0.00000 -0.00000 0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 -0.00000 0.00000 2.09099 A69 2.10182 0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 -0.00000 0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 -0.00000 0.00000 3.08637 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 -0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 -0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 -0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 -0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 -0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 -0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 -0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 -0.00000 0.00000 -0.00000 2.93270 D25 0.84003 0.00000 -0.00000 0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D27 -3.08362 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 -0.00000 0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 -0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 -0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08881 -0.00000 -0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00000 0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 -0.00000 0.00000 0.00000 1.18593 D49 2.20991 -0.00000 -0.00000 0.00000 -0.00000 2.20991 D50 -0.90814 -0.00000 -0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 -0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 -0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 -0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 0.00000 -0.00000 -0.06910 D61 0.07364 -0.00000 -0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 -0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 -0.00000 0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 0.00000 0.01437 D75 0.00791 0.00000 -0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 -0.00001 -0.00000 -0.00001 -3.12376 D78 0.00590 -0.00000 -0.00000 0.00000 -0.00000 0.00589 D79 -3.05941 -0.00000 -0.00005 0.00000 -0.00005 -3.05946 D80 0.08195 -0.00000 -0.00005 0.00000 -0.00005 0.08191 D81 0.09471 -0.00000 -0.00005 -0.00000 -0.00005 0.09466 D82 -3.04711 -0.00000 -0.00005 -0.00000 -0.00005 -3.04716 D83 -3.13843 0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.01057 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 -0.00000 -0.00000 -0.00000 0.00339 D86 -3.13079 -0.00000 -0.00001 -0.00000 -0.00001 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D93 3.13309 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D98 -0.00256 0.00000 0.00000 -0.00000 0.00000 -0.00255 D99 0.00145 0.00000 -0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 -0.00000 0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.977603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202194 7.355373 1.467765 3 9 0 3.056423 10.102784 4.835390 4 8 0 2.796148 5.892594 5.092503 5 1 0 1.848804 5.714517 5.058411 6 7 0 4.823081 6.250501 1.485237 7 7 0 4.793589 8.246659 2.542669 8 7 0 4.713245 7.233137 3.432942 9 7 0 1.924705 7.702227 8.771194 10 7 0 -0.168753 9.200841 15.905145 11 6 0 4.861755 7.604471 1.395134 12 6 0 4.718890 6.055207 2.782126 13 6 0 4.478854 7.502936 4.825542 14 6 0 2.993706 7.285384 5.184841 15 6 0 2.087087 8.056262 4.170712 16 6 0 1.292217 7.347463 3.270806 17 6 0 0.558526 8.047966 2.330407 18 6 0 0.530574 9.442692 2.312191 19 6 0 1.358808 10.109774 3.179679 20 6 0 2.142553 9.441792 4.068038 21 6 0 2.642659 7.810297 6.510543 22 6 0 2.259799 7.094262 7.630107 23 6 0 1.764490 5.490336 9.380834 24 6 0 1.654686 6.828316 9.751697 25 6 0 1.266118 7.316117 11.080969 26 6 0 1.071199 6.442376 12.153586 27 6 0 0.701914 6.923082 13.395574 28 6 0 0.522760 8.296408 13.582289 29 6 0 0.718219 9.178822 12.516154 30 6 0 1.087092 8.688142 11.278261 31 6 0 0.141124 8.796492 14.864437 32 1 0 4.948577 8.130785 0.459511 33 1 0 4.647501 5.110848 3.293014 34 1 0 1.282533 6.268997 3.235236 35 1 0 -0.184747 9.941798 1.667757 36 1 0 2.662071 8.883322 6.635869 37 1 0 1.583595 4.618167 9.986170 38 1 0 1.213256 5.378389 12.028473 39 1 0 0.553349 6.244532 14.222636 40 1 0 0.579265 10.239666 12.664842 41 1 0 1.240738 9.359623 10.446699 42 1 0 4.764462 8.531448 5.012102 43 1 0 5.076202 6.831553 5.439862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046833 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758954 4.448791 4.556860 0.964538 0.000000 6 N 6.854914 5.145332 5.402286 4.153182 4.679869 7 N 6.506838 5.187260 3.423378 4.004129 4.627360 8 N 5.342676 5.295131 3.598166 2.868181 3.626759 9 N 2.595683 7.614728 4.747000 4.191295 4.212067 10 N 9.328705 14.554890 11.565239 11.689669 11.570507 11 C 7.256602 5.070592 4.619107 4.568128 5.105820 12 C 5.615689 5.256905 4.833485 3.010187 3.678986 13 C 4.290973 5.762695 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013667 2.341855 3.626588 2.774353 2.484317 17 C 6.301078 1.342583 4.091053 4.157134 3.814683 18 C 7.037327 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371355 4.848655 4.804999 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869292 2.389975 2.670428 22 C 1.769911 6.641088 4.182853 2.858516 2.947242 23 C 1.690541 8.364381 6.603396 4.428985 4.329054 24 C 2.555284 8.505840 6.071003 4.887391 4.827542 25 C 3.984971 9.724771 7.069509 6.342643 6.259061 26 C 4.674701 10.800086 8.419958 7.289485 7.174674 27 C 6.049220 11.969834 9.430322 8.624889 8.502016 28 C 6.750804 12.172626 9.283894 9.111700 9.004502 29 C 6.299867 11.235614 8.081772 8.380195 8.300455 30 C 4.993849 9.984206 6.884044 6.999969 6.936079 31 C 8.173381 13.478335 10.525548 10.534347 10.419831 32 H 8.281714 5.305496 5.159200 5.577371 6.049531 33 H 5.087057 5.647032 5.461674 2.697553 3.363591 34 H 4.720890 2.551193 4.517201 2.425314 1.987983 35 H 8.016445 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210052 3.368146 3.631956 37 H 2.421530 9.123846 7.666863 5.200232 5.055207 38 H 4.384648 10.836998 8.801002 7.132856 7.007044 39 H 6.735512 12.825426 10.453319 9.408152 9.270498 40 H 7.131293 11.588976 8.213122 9.008437 8.941281 41 H 4.941493 9.312375 5.944391 6.565592 6.533773 42 H 4.923964 6.213948 2.327600 3.293065 4.054418 43 H 3.969368 6.626719 3.891767 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040938 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352620 13 C 3.583954 2.421506 1.437730 4.704419 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616941 12.003991 16 C 4.105921 3.687594 3.426776 5.547987 12.852858 17 C 4.704426 4.245032 4.375069 6.593157 13.643005 18 C 5.412906 4.433612 4.861374 6.833120 13.613080 19 C 5.455850 3.959128 4.426221 6.114046 12.849011 20 C 4.903104 3.283761 3.448183 5.019285 12.063055 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863628 1.335660 8.877601 23 C 8.501369 7.970775 6.863668 2.299955 7.750607 24 C 8.871693 7.989648 7.031737 1.340901 6.842422 25 C 10.289100 9.285016 8.389391 2.432669 5.374358 26 C 11.310486 10.463333 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000660 11.837046 11.031771 5.046300 2.586861 29 C 12.128729 10.814248 10.111907 4.202459 3.503208 30 C 10.761181 9.499663 8.764420 2.821172 4.821624 31 C 14.401589 13.182326 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306431 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949471 4.088804 3.569095 5.754421 13.085432 35 H 6.223932 5.331303 5.868820 7.741077 14.256665 36 H 6.175008 4.658648 4.145982 2.549177 9.697105 37 H 9.242545 8.881200 7.718651 3.332259 7.688036 38 H 11.178159 10.536899 9.464311 4.064020 5.616910 39 H 13.433985 12.586094 11.606014 5.807212 3.477361 40 H 12.605831 11.144101 10.552583 4.838317 3.483999 41 H 10.139409 8.736997 8.110058 2.453994 5.639726 42 H 4.200587 2.485970 2.044989 4.783576 11.976773 43 H 4.005090 3.236683 2.078638 4.667738 11.943418 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694702 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678860 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792673 19 C 4.661735 5.280882 4.386246 3.830241 2.393626 20 C 4.232520 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534409 3.599556 2.560170 3.594814 23 C 8.822359 7.251932 5.671773 4.726471 5.816650 24 C 8.984422 7.652579 5.718219 4.781010 5.730813 25 C 10.335721 9.076471 7.034694 6.144088 6.998104 26 C 11.465734 10.063787 8.150896 7.278055 8.207492 27 C 12.719242 11.381326 9.383333 8.532274 9.396855 28 C 12.955015 11.801442 9.641623 8.811633 9.543719 29 C 11.971823 10.977870 8.723329 7.906395 8.531139 30 C 10.634784 9.607634 7.385549 6.537023 7.205312 31 C 14.322269 13.208059 11.012202 10.203688 10.894516 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240318 3.472688 3.777320 2.786058 2.171806 35 H 5.568177 6.355554 6.137493 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668000 7.987077 6.583045 5.670557 6.774478 38 H 11.460143 9.911735 8.189020 7.324065 8.347395 39 H 13.599874 12.176733 10.261507 9.419153 10.328402 40 H 12.340596 11.502795 9.173391 8.396888 8.898934 41 H 9.905713 9.042255 6.747598 5.921360 6.465529 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369129 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246236 2.979549 22 C 4.472564 5.647186 6.065111 5.450817 4.267667 23 C 6.403468 7.596338 8.192031 7.743262 6.631948 24 C 6.511746 7.600306 7.965226 7.351662 6.274731 25 C 7.810269 8.809576 9.052889 8.381139 7.380232 26 C 8.931506 9.966725 10.302777 9.698635 8.690246 27 C 10.150836 11.123122 11.367461 10.721522 9.768432 28 C 10.383605 11.254682 11.328245 10.592525 9.718879 29 C 9.442447 10.249575 10.209098 9.404615 8.571379 30 C 8.121504 8.986285 9.014958 8.226901 7.325934 31 C 11.740399 12.563297 12.574900 11.821212 10.999289 32 H 4.678242 4.772804 4.967120 4.919568 4.755416 33 H 4.032477 5.125719 6.056069 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841937 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254658 8.451331 9.125505 8.748519 7.655330 38 H 8.976648 10.080070 10.554182 10.035355 8.985731 39 H 11.031997 12.028197 12.332373 11.727564 10.764009 40 H 9.855002 10.564305 10.383397 9.518030 8.774139 41 H 7.452843 8.249852 8.165871 7.306589 6.442619 42 H 4.060840 5.011501 5.103498 4.177004 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483438 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333425 6.746652 7.322651 8.772069 34 H 3.866934 4.577226 6.213450 6.550999 7.915317 35 H 5.999174 7.045132 9.116282 8.855922 9.879664 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897793 6.110157 5.919047 7.109612 43 H 2.833096 3.577474 5.319546 5.504426 6.824487 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435279 13.668739 13.850004 12.820177 11.500742 33 H 9.647415 10.996070 11.533883 10.819148 9.446572 34 H 8.922537 10.197912 10.571147 9.742739 8.401233 35 H 11.125464 12.142508 12.048400 10.912616 9.775020 36 H 6.239734 7.306050 7.292041 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306937 9.453769 9.565322 8.549969 7.267211 43 H 7.827234 9.079435 9.443451 8.635716 7.310734 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955307 4.960926 3.559165 0.000000 35 H 13.250294 5.575898 7.023543 4.254336 0.000000 36 H 8.606511 6.628863 5.417395 4.505788 5.822962 37 H 6.583055 10.696673 7.377573 6.956362 10.033148 38 H 4.568981 12.464718 9.390093 8.838495 11.407171 39 H 2.663520 14.570504 11.726207 11.011596 13.108758 40 H 2.667009 13.134245 11.431819 10.255646 11.027616 41 H 4.587230 10.723900 8.990735 7.845949 8.912954 42 H 10.886414 4.573895 3.830071 4.516610 6.137458 43 H 10.818438 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592708 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521217 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776090 4.284039 4.943076 2.476325 42 H 2.679643 7.083292 8.472444 10.382552 8.888100 43 H 3.386476 6.145429 7.774564 9.896358 9.167226 41 42 43 41 H 0.000000 42 H 6.529728 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367602 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428571319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076078318 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2416 1983. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000564 -0.000000089 -0.000000207 2 9 -0.000000904 0.000001095 0.000000359 3 9 0.000000419 -0.000000199 -0.000000031 4 8 -0.000000812 -0.000000104 -0.000000211 5 1 -0.000000878 0.000000221 -0.000000062 6 7 -0.000001257 -0.000000510 -0.000000475 7 7 -0.000000468 -0.000000536 -0.000000373 8 7 -0.000000645 -0.000000600 -0.000000419 9 7 0.000000309 -0.000000014 0.000000050 10 7 0.000001884 0.000000181 0.000000476 11 6 -0.000000842 -0.000000495 -0.000000407 12 6 -0.000001120 -0.000000559 -0.000000494 13 6 -0.000000337 -0.000000596 -0.000000359 14 6 -0.000000349 -0.000000184 -0.000000164 15 6 -0.000000299 0.000000282 0.000000003 16 6 -0.000000650 0.000000503 0.000000107 17 6 -0.000000552 0.000000779 0.000000283 18 6 -0.000000085 0.000000869 0.000000401 19 6 0.000000248 0.000000297 0.000000317 20 6 0.000000160 0.000000285 0.000000113 21 6 0.000000019 -0.000000107 -0.000000080 22 6 -0.000000035 -0.000000085 -0.000000049 23 6 -0.000000295 -0.000000012 -0.000000038 24 6 0.000000195 -0.000000030 0.000000077 25 6 0.000000559 0.000000032 0.000000110 26 6 0.000000444 0.000000031 0.000000110 27 6 0.000000789 0.000000074 0.000000188 28 6 0.000001248 0.000000106 0.000000290 29 6 0.000001355 0.000000095 0.000000329 30 6 0.000001006 0.000000067 0.000000251 31 6 0.000001613 0.000000128 0.000000348 32 1 -0.000000820 -0.000000477 -0.000000392 33 1 -0.000001336 -0.000000553 -0.000000537 34 1 -0.000000979 0.000000496 0.000000058 35 1 -0.000000065 0.000001059 0.000000510 36 1 0.000000361 -0.000000121 0.000000008 37 1 -0.000000468 -0.000000037 -0.000000081 38 1 0.000000091 -0.000000034 0.000000006 39 1 0.000000700 0.000000052 0.000000162 40 1 0.000001720 0.000000135 0.000000407 41 1 0.000001103 0.000000075 0.000000248 42 1 0.000000007 -0.000000692 -0.000000339 43 1 -0.000000466 -0.000000828 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000018 Search for a local minimum. Step number 219 out of a maximum of 236 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 219 DE= -4.27D-11 DEPred=-1.98D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.28031354D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 -0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23328 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 -0.00000 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 0.00000 0.00000 -0.00000 -0.00000 -0.36630 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 -0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 0.00000 0.00000 0.00590 D79 -3.05946 0.00000 0.00000 0.00001 0.00001 -3.05945 D80 0.08191 0.00000 0.00000 0.00001 0.00001 0.08192 D81 0.09466 0.00000 0.00000 0.00001 0.00001 0.09467 D82 -3.04716 0.00000 0.00000 0.00001 0.00001 -3.04715 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.434801D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202198 7.355378 1.467770 3 9 0 3.056430 10.102783 4.835389 4 8 0 2.796148 5.892593 5.092503 5 1 0 1.848803 5.714518 5.058412 6 7 0 4.823077 6.250500 1.485235 7 7 0 4.793590 8.246657 2.542669 8 7 0 4.713246 7.233135 3.432940 9 7 0 1.924707 7.702227 8.771194 10 7 0 -0.168758 9.200841 15.905143 11 6 0 4.861753 7.604470 1.395133 12 6 0 4.718888 6.055205 2.782124 13 6 0 4.478856 7.502933 4.825541 14 6 0 2.993708 7.285383 5.184841 15 6 0 2.087089 8.056263 4.170713 16 6 0 1.292216 7.347465 3.270809 17 6 0 0.558525 8.047969 2.330410 18 6 0 0.530576 9.442695 2.312194 19 6 0 1.358813 10.109775 3.179681 20 6 0 2.142558 9.441793 4.068039 21 6 0 2.642662 7.810296 6.510543 22 6 0 2.259801 7.094262 7.630107 23 6 0 1.764489 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071207 6.442377 12.153587 27 6 0 0.701920 6.923083 13.395575 28 6 0 0.522758 8.296408 13.582288 29 6 0 0.718209 9.178821 12.516150 30 6 0 1.087084 8.688142 11.278258 31 6 0 0.141120 8.796491 14.864436 32 1 0 4.948575 8.130784 0.459510 33 1 0 4.647498 5.110846 3.293012 34 1 0 1.282530 6.268999 3.235239 35 1 0 -0.184745 9.941803 1.667762 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583592 4.618167 9.986169 38 1 0 1.213271 5.378390 12.028477 39 1 0 0.553362 6.244533 14.222639 40 1 0 0.579248 10.239665 12.664837 41 1 0 1.240724 9.359622 10.446695 42 1 0 4.764465 8.531445 5.012101 43 1 0 5.076204 6.831549 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046831 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402283 4.153182 4.679869 7 N 6.506838 5.187262 3.423375 4.004129 4.627361 8 N 5.342677 5.295132 3.598164 2.868182 3.626760 9 N 2.595683 7.614725 4.747002 4.191295 4.212066 10 N 9.328705 14.554883 11.565241 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105820 12 C 5.615689 5.256906 4.833483 3.010187 3.678987 13 C 4.290973 5.762696 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013666 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364378 6.603397 4.428986 4.329052 24 C 2.555285 8.505837 6.071005 4.887391 4.827540 25 C 3.984971 9.724766 7.069511 6.342643 6.259059 26 C 4.674701 10.800085 8.419959 7.289485 7.174674 27 C 6.049220 11.969831 9.430324 8.624889 8.502015 28 C 6.750804 12.172619 9.283897 9.111700 9.004500 29 C 6.299867 11.235605 8.081775 8.380195 8.300452 30 C 4.993849 9.984197 6.884047 6.999969 6.936076 31 C 8.173380 13.478328 10.525550 10.534347 10.419829 32 H 8.281714 5.305498 5.159197 5.577371 6.049532 33 H 5.087058 5.647033 5.461672 2.697553 3.363592 34 H 4.720888 2.551193 4.517201 2.425314 1.987983 35 H 8.016444 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368146 3.631955 37 H 2.421530 9.123842 7.666864 5.200232 5.055206 38 H 4.384648 10.837000 8.801002 7.132856 7.007045 39 H 6.735512 12.825425 10.453320 9.408152 9.270498 40 H 7.131293 11.588964 8.213126 9.008437 8.941277 41 H 4.941493 9.312363 5.944395 6.565592 6.533768 42 H 4.923964 6.213949 2.327599 3.293065 4.054418 43 H 3.969369 6.626720 3.891766 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537417 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810953 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003989 16 C 4.105921 3.687595 3.426777 5.547985 12.852854 17 C 4.704426 4.245033 4.375069 6.593155 13.643000 18 C 5.412905 4.433612 4.861374 6.833118 13.613075 19 C 5.455848 3.959127 4.426219 6.114045 12.849009 20 C 4.903102 3.283759 3.448181 5.019284 12.063054 21 C 5.695691 4.534417 3.753941 2.374380 9.904353 22 C 6.711317 5.799149 4.863629 1.335660 8.877601 23 C 8.501370 7.970776 6.863669 2.299955 7.750606 24 C 8.871694 7.989649 7.031738 1.340901 6.842422 25 C 10.289100 9.285016 8.389392 2.432669 5.374358 26 C 11.310485 10.463332 9.483640 3.708945 4.818798 27 C 12.621113 11.673868 10.744345 4.846357 3.499171 28 C 13.000661 11.837047 11.031772 5.046300 2.586861 29 C 12.128730 10.814250 10.111910 4.202460 3.503208 30 C 10.761183 9.499665 8.764423 2.821173 4.821624 31 C 14.401590 13.182327 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306432 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949473 4.088806 3.569097 5.754418 13.085427 35 H 6.223931 5.331304 5.868820 7.741075 14.256659 36 H 6.175007 4.658647 4.145982 2.549177 9.697106 37 H 9.242546 8.881201 7.718652 3.332259 7.688035 38 H 11.178158 10.536897 9.464309 4.064019 5.616910 39 H 13.433985 12.586093 11.606014 5.807212 3.477360 40 H 12.605833 11.144104 10.552587 4.838317 3.483999 41 H 10.139411 8.737000 8.110062 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667740 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694703 3.549090 2.561728 1.394291 17 C 4.425970 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792672 19 C 4.661733 5.280880 4.386245 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335722 9.076471 7.034696 6.144088 6.998102 26 C 11.465733 10.063787 8.150896 7.278055 8.207492 27 C 12.719242 11.381326 9.383333 8.532274 9.396855 28 C 12.955015 11.801443 9.641625 8.811633 9.543718 29 C 11.971824 10.977872 8.723332 7.906396 8.531137 30 C 10.634785 9.607636 7.385553 6.537024 7.205310 31 C 14.322270 13.208061 11.012204 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240320 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355553 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583047 5.670557 6.774477 38 H 11.460142 9.911734 8.189017 7.324065 8.347396 39 H 13.599874 12.176733 10.261506 9.419153 10.328402 40 H 12.340597 11.502798 9.173396 8.396889 8.898931 41 H 9.905714 9.042259 6.747603 5.921361 6.465526 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267667 23 C 6.403466 7.596335 8.192030 7.743261 6.631948 24 C 6.511744 7.600304 7.965224 7.351660 6.274730 25 C 7.810266 8.809572 9.052886 8.381137 7.380232 26 C 8.931505 9.966724 10.302777 9.698636 8.690246 27 C 10.150835 11.123121 11.367459 10.721521 9.768432 28 C 10.383601 11.254678 11.328241 10.592523 9.718879 29 C 9.442441 10.249568 10.209092 9.404612 8.571378 30 C 8.121499 8.986278 9.014952 8.226898 7.325932 31 C 11.740395 12.563292 12.574896 11.821209 10.999289 32 H 4.678243 4.772805 4.967119 4.919566 4.755414 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254655 8.451328 9.125503 8.748518 7.655330 38 H 8.976649 10.080071 10.554183 10.035357 8.985732 39 H 11.031996 12.028196 12.332374 11.727565 10.764010 40 H 9.854995 10.564296 10.383388 9.518025 8.774137 41 H 7.452836 8.249843 8.165862 7.306584 6.442616 42 H 4.060841 5.011502 5.103499 4.177004 2.931619 43 H 4.391983 5.617631 6.104352 5.447400 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208140 5.974689 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653913 5.333426 6.746653 7.322652 8.772070 34 H 3.866933 4.577224 6.213448 6.550996 7.915313 35 H 5.999173 7.045130 9.116279 8.855920 9.879660 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695818 3.897793 6.110158 5.919048 7.109613 43 H 2.833097 3.577475 5.319547 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435278 13.668738 13.850004 12.820178 11.500743 33 H 9.647415 10.996071 11.533885 10.819151 9.446574 34 H 8.922536 10.197909 10.571143 9.742733 8.401227 35 H 11.125463 12.142506 12.048395 10.912608 9.775012 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306936 9.453768 9.565325 8.549973 7.267215 43 H 7.827234 9.079435 9.443454 8.635722 7.310740 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960928 3.559166 0.000000 35 H 13.250288 5.575898 7.023543 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822960 37 H 6.583054 10.696673 7.377574 6.956359 10.033146 38 H 4.568981 12.464717 9.390093 8.838495 11.407173 39 H 2.663520 14.570503 11.726207 11.011595 13.108758 40 H 2.667009 13.134246 11.431822 10.255638 11.027606 41 H 4.587230 10.723901 8.990739 7.845941 8.912943 42 H 10.886417 4.573895 3.830071 4.516611 6.137459 43 H 10.818442 5.148610 2.784522 4.423661 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210452 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521219 6.307552 4.943575 4.288181 0.000000 41 H 4.095057 4.776090 4.284039 4.943076 2.476325 42 H 2.679643 7.083293 8.472441 10.382551 8.888106 43 H 3.386477 6.145431 7.774561 9.896357 9.167234 41 42 43 41 H 0.000000 42 H 6.529735 0.000000 43 H 6.794884 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429339703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076846688 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000006 0.000003 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2314 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3188 997. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000610 -0.000000046 -0.000000020 2 9 -0.000000932 0.000001045 0.000000304 3 9 0.000000428 -0.000000173 0.000000005 4 8 -0.000000837 -0.000000121 -0.000000200 5 1 -0.000000832 0.000000235 -0.000000075 6 7 -0.000001238 -0.000000497 -0.000000488 7 7 -0.000000469 -0.000000529 -0.000000346 8 7 -0.000000652 -0.000000618 -0.000000391 9 7 0.000000311 -0.000000221 0.000000106 10 7 0.000001901 0.000000165 0.000000431 11 6 -0.000000841 -0.000000543 -0.000000448 12 6 -0.000001128 -0.000000539 -0.000000497 13 6 -0.000000305 -0.000000606 -0.000000351 14 6 -0.000000411 -0.000000192 -0.000000071 15 6 -0.000000178 0.000000133 0.000000155 16 6 -0.000000643 0.000000456 0.000000085 17 6 -0.000000629 0.000000631 0.000000232 18 6 -0.000000251 0.000000583 0.000000210 19 6 0.000000312 0.000001116 0.000000382 20 6 0.000000315 0.000000058 0.000000256 21 6 -0.000000051 -0.000000131 0.000000076 22 6 -0.000000040 -0.000000035 -0.000000072 23 6 -0.000000262 0.000000060 -0.000000145 24 6 0.000000206 0.000000051 -0.000000049 25 6 0.000000563 0.000000006 0.000000085 26 6 0.000000453 0.000000040 0.000000004 27 6 0.000000786 -0.000000041 0.000000155 28 6 0.000001272 0.000000077 0.000000226 29 6 0.000001401 0.000000156 0.000000230 30 6 0.000001043 -0.000000005 0.000000220 31 6 0.000001549 0.000000205 0.000000552 32 1 -0.000000819 -0.000000465 -0.000000405 33 1 -0.000001335 -0.000000547 -0.000000535 34 1 -0.000000982 0.000000498 0.000000049 35 1 -0.000000129 0.000001129 0.000000440 36 1 0.000000368 -0.000000186 -0.000000019 37 1 -0.000000436 0.000000070 -0.000000153 38 1 0.000000063 0.000000024 0.000000022 39 1 0.000000679 0.000000056 0.000000174 40 1 0.000001732 0.000000149 0.000000428 41 1 0.000001110 0.000000057 0.000000294 42 1 0.000000002 -0.000000693 -0.000000346 43 1 -0.000000484 -0.000000811 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000062 Search for a local minimum. Step number 220 out of a maximum of 236 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 220 Trust test= 0.00D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.32426845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36630 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08882 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20991 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09395 D72 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00590 -0.00000 0.00000 -0.00001 -0.00001 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00009 -0.00009 -3.05954 D80 0.08192 -0.00000 0.00000 -0.00009 -0.00009 0.08182 D81 0.09467 -0.00000 0.00000 -0.00010 -0.00010 0.09457 D82 -3.04715 -0.00000 0.00000 -0.00010 -0.00010 -3.04725 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01055 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.069644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230145 5.329649 7.763651 2 9 0 -0.202189 7.355331 1.467758 3 9 0 3.056386 10.102789 4.835385 4 8 0 2.796162 5.892596 5.092507 5 1 0 1.848820 5.714508 5.058416 6 7 0 4.823096 6.250518 1.485242 7 7 0 4.793579 8.246678 2.542669 8 7 0 4.713245 7.233157 3.432944 9 7 0 1.924701 7.702227 8.771194 10 7 0 -0.168745 9.200844 15.905147 11 6 0 4.861755 7.604488 1.395135 12 6 0 4.718904 6.055225 2.782131 13 6 0 4.478850 7.502957 4.825543 14 6 0 2.993704 7.285389 5.184842 15 6 0 2.087078 8.056254 4.170709 16 6 0 1.292218 7.347443 3.270803 17 6 0 0.558520 8.047935 2.330400 18 6 0 0.530551 9.442661 2.312183 19 6 0 1.358776 10.109756 3.179671 20 6 0 2.142527 9.441784 4.068033 21 6 0 2.642650 7.810301 6.510542 22 6 0 2.259802 7.094265 7.630108 23 6 0 1.764512 5.490336 9.380838 24 6 0 1.654691 6.828316 9.751698 25 6 0 1.266121 7.316116 11.080970 26 6 0 1.071114 6.442368 12.153564 27 6 0 0.701829 6.923074 13.395553 28 6 0 0.522765 8.296409 13.582291 29 6 0 0.718311 9.178831 12.516177 30 6 0 1.087182 8.688150 11.278284 31 6 0 0.141130 8.796494 14.864439 32 1 0 4.948573 8.130800 0.459511 33 1 0 4.647524 5.110867 3.293022 34 1 0 1.282547 6.268976 3.235236 35 1 0 -0.184774 9.941757 1.667746 36 1 0 2.662048 8.883327 6.635865 37 1 0 1.583637 4.618165 9.986177 38 1 0 1.213093 5.378372 12.028434 39 1 0 0.553194 6.244518 14.222597 40 1 0 0.579425 10.239681 12.664883 41 1 0 1.240894 9.359636 10.446739 42 1 0 4.764446 8.531473 5.012100 43 1 0 5.076205 6.831583 5.439865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046837 0.000000 3 F 5.660414 5.432104 0.000000 4 O 2.787884 4.926308 4.226057 0.000000 5 H 2.758954 4.448793 4.556860 0.964538 0.000000 6 N 6.854912 5.145330 5.402289 4.153183 4.679871 7 N 6.506836 5.187257 3.423381 4.004129 4.627361 8 N 5.342674 5.295128 3.598168 2.868181 3.626759 9 N 2.595682 7.614734 4.746999 4.191294 4.212066 10 N 9.328707 14.554904 11.565233 11.689669 11.570509 11 C 7.256601 5.070590 4.619111 4.568129 5.105822 12 C 5.615686 5.256902 4.833487 3.010187 3.678987 13 C 4.290970 5.762694 2.963549 2.344348 3.189017 14 C 3.325388 4.902585 2.839682 1.409760 1.947925 15 C 4.512658 3.610814 2.360013 2.456406 2.515663 16 C 5.013670 2.341855 3.626588 2.774353 2.484319 17 C 6.301081 1.342583 4.091053 4.157134 3.814685 18 C 7.037329 2.367891 3.630725 5.046401 4.814432 19 C 6.679939 3.599182 2.371354 4.848656 4.805000 20 C 5.529461 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807734 2.869291 2.389975 2.670428 22 C 1.769911 6.641093 4.182851 2.858515 2.947242 23 C 1.690541 8.364386 6.603393 4.428984 4.329053 24 C 2.555285 8.505846 6.071002 4.887391 4.827541 25 C 3.984971 9.724778 7.069506 6.342643 6.259061 26 C 4.674701 10.800058 8.419961 7.289484 7.174660 27 C 6.049220 11.969811 9.430323 8.624888 8.502004 28 C 6.750806 12.172637 9.283889 9.111700 9.004503 29 C 6.299868 11.235659 8.081761 8.380196 8.300469 30 C 4.993850 9.984253 6.884034 6.999970 6.936094 31 C 8.173382 13.478348 10.525542 10.534347 10.419833 32 H 8.281713 5.305494 5.159204 5.577372 6.049534 33 H 5.087054 5.647029 5.461675 2.697552 3.363591 34 H 4.720892 2.551193 4.517201 2.425314 1.987985 35 H 8.016448 2.594204 4.534864 6.083640 5.788072 36 H 3.753274 6.103111 2.210050 3.368147 3.631955 37 H 2.421528 9.123854 7.666860 5.200230 5.055207 38 H 4.384648 10.836940 8.801011 7.132855 7.007018 39 H 6.735512 12.825382 10.453323 9.408150 9.270478 40 H 7.131295 11.589047 8.213106 9.008438 8.941303 41 H 4.941495 9.312455 5.944374 6.565594 6.533801 42 H 4.923962 6.213947 2.327602 3.293065 4.054418 43 H 3.969364 6.626718 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040937 0.000000 10 N 15.542090 14.286039 13.537410 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440036 12 C 1.315643 2.205761 1.345776 6.810952 14.352616 13 C 3.583954 2.421506 1.437730 4.704417 12.134273 14 C 4.254959 3.338368 2.455340 3.765427 11.339974 15 C 4.237713 3.164163 2.849305 4.616943 12.003993 16 C 4.105920 3.687592 3.426774 5.547991 12.852866 17 C 4.704425 4.245030 4.375066 6.593162 13.643015 18 C 5.412906 4.433611 4.861373 6.833124 13.613088 19 C 5.455852 3.959129 4.426221 6.114049 12.849015 20 C 4.903106 3.283762 3.448183 5.019286 12.063056 21 C 5.695692 4.534417 3.753941 2.374379 9.904350 22 C 6.711317 5.799149 4.863627 1.335660 8.877600 23 C 8.501368 7.970774 6.863665 2.299954 7.750610 24 C 8.871693 7.989648 7.031736 1.340901 6.842422 25 C 10.289099 9.285014 8.389389 2.432668 5.374358 26 C 11.310495 10.463346 9.483654 3.708947 4.818798 27 C 12.621120 11.673878 10.744356 4.846359 3.499171 28 C 13.000658 11.837043 11.031767 5.046299 2.586861 29 C 12.128718 10.814231 10.111888 4.202456 3.503209 30 C 10.761171 9.499645 8.764400 2.821167 4.821625 31 C 14.401587 13.182321 12.410775 6.442529 1.158704 32 H 2.145537 2.092128 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643740 14.106384 34 H 3.949469 4.088802 3.569093 5.754424 13.085440 35 H 6.223931 5.331303 5.868819 7.741082 14.256676 36 H 6.175009 4.658649 4.145983 2.549177 9.697102 37 H 9.242541 8.881196 7.718646 3.332258 7.688043 38 H 11.178178 10.536926 9.464341 4.064026 5.616909 39 H 13.433998 12.586112 11.606035 5.807215 3.477361 40 H 12.605814 11.144074 10.552552 4.838311 3.484000 41 H 10.139390 8.736966 8.110022 2.453986 5.639726 42 H 4.200586 2.485970 2.044989 4.783575 11.976765 43 H 4.005090 3.236683 2.078638 4.667735 11.943410 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237135 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540771 1.563544 0.000000 16 C 4.040519 3.694700 3.549088 2.561728 1.394291 17 C 4.425968 4.635056 4.678859 3.828764 2.392341 18 C 4.793661 5.407206 5.066408 4.355814 2.792673 19 C 4.661737 5.280883 4.386246 3.830241 2.393627 20 C 4.232522 4.445228 3.129102 2.573287 1.390436 21 C 5.579800 4.614344 2.511038 1.468419 2.417431 22 C 6.775351 5.534408 3.599554 2.560170 3.594816 23 C 8.822358 7.251929 5.671771 4.726470 5.816651 24 C 8.984422 7.652578 5.718218 4.781010 5.730814 25 C 10.335721 9.076469 7.034692 6.144088 6.998105 26 C 11.465744 10.063798 8.150914 7.278059 8.207484 27 C 12.719250 11.381335 9.383347 8.532276 9.396848 28 C 12.955012 11.801438 9.641618 8.811632 9.543721 29 C 11.971811 10.977856 8.723305 7.906391 8.531151 30 C 10.634771 9.607618 7.385524 6.537019 7.205325 31 C 14.322266 13.208056 11.012196 10.203686 10.894518 32 H 1.077003 3.123351 4.435884 5.183144 4.686865 33 H 3.141021 1.076066 2.845904 3.323049 4.000191 34 H 4.240317 3.472685 3.777319 2.786058 2.171806 35 H 5.568177 6.355552 6.137493 5.434057 3.870563 36 H 5.825752 5.203853 2.912637 2.183774 2.663013 37 H 9.667997 7.987072 6.583040 5.670555 6.774479 38 H 11.460165 9.911759 8.189058 7.324074 8.347380 39 H 13.599889 12.176750 10.261532 9.419157 10.328389 40 H 12.340575 11.502771 9.173353 8.396881 8.898953 41 H 9.905691 9.042229 6.747552 5.921352 6.465554 42 H 3.735131 3.332662 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764617 2.369130 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540313 4.676927 4.975116 4.246237 2.979549 22 C 4.472567 5.647189 6.065114 5.450819 4.267668 23 C 6.403471 7.596341 8.192034 7.743264 6.631949 24 C 6.511750 7.600311 7.965230 7.351664 6.274732 25 C 7.810273 8.809581 9.052894 8.381141 7.380233 26 C 8.931489 9.966702 10.302755 9.698621 8.690239 27 C 10.150823 11.123104 11.367442 10.721509 9.768426 28 C 10.383611 11.254690 11.328252 10.592528 9.718880 29 C 9.442473 10.249610 10.209131 9.404635 8.571387 30 C 8.121533 8.986322 9.014994 8.226924 7.325944 31 C 11.740406 12.563306 12.574908 11.821215 10.999290 32 H 4.678242 4.772804 4.967121 4.919571 4.755418 33 H 4.032474 5.125716 6.056068 5.984781 5.062855 34 H 1.079096 2.123119 3.389661 3.841937 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864128 4.852872 3.892034 2.678721 37 H 7.254662 8.451337 9.125510 8.748523 7.655331 38 H 8.976614 10.080024 10.554139 10.035329 8.985720 39 H 11.031971 12.028162 12.332339 11.727542 10.763998 40 H 9.855042 10.564361 10.383450 9.518063 8.774153 41 H 7.452893 8.249918 8.165935 7.306631 6.442638 42 H 4.060838 5.011500 5.103497 4.177004 2.931619 43 H 4.391981 5.617629 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793674 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798735 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012503 2.501695 1.397113 27 C 7.208143 5.974691 4.393172 3.767572 2.414581 28 C 7.398638 6.315926 5.202709 4.255584 2.787501 29 C 6.453186 5.531300 4.952764 3.747542 2.414461 30 C 5.091313 4.150265 3.779562 2.472148 1.397651 31 C 8.775977 7.727994 6.605749 5.683723 4.215657 32 H 6.483439 7.727960 9.833635 9.944389 11.271182 33 H 4.653913 5.333424 6.746649 7.322649 8.772066 34 H 3.866936 4.577229 6.213453 6.551002 7.915321 35 H 5.999175 7.045135 9.116285 8.855927 9.879670 36 H 1.080493 2.085920 4.455651 3.866038 4.915660 37 H 4.836453 3.484153 1.076955 2.223689 2.928878 38 H 6.197181 4.835820 2.706726 2.735118 2.157627 39 H 8.142069 6.862615 5.047643 4.641449 3.395056 40 H 6.930707 6.169787 5.894545 4.613053 3.395227 41 H 4.456344 3.755461 4.047443 2.657422 2.139827 42 H 2.695818 3.897792 6.110155 5.919047 7.109610 43 H 2.833096 3.577471 5.319542 5.504423 6.824484 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850002 12.820167 11.500732 33 H 9.647426 10.996078 11.533880 10.819133 9.446556 34 H 8.922519 10.197898 10.571154 9.742766 8.401262 35 H 11.125438 12.142486 12.048409 10.912657 9.775063 36 H 6.239740 7.306054 7.292039 6.200282 4.906154 37 H 2.878882 4.208805 5.252330 5.286715 4.298928 38 H 1.080695 2.125208 3.377272 3.863442 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863347 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453787 9.565317 8.549939 7.267179 43 H 7.827261 9.079455 9.443444 8.635682 7.310697 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953344 4.152037 0.000000 34 H 11.955314 4.960925 3.559161 0.000000 35 H 13.250304 5.575899 7.023541 4.254336 0.000000 36 H 8.606508 6.628865 5.417395 4.505789 5.822962 37 H 6.583061 10.696670 7.377566 6.956366 10.033155 38 H 4.568980 12.464737 9.390118 8.838458 11.407120 39 H 2.663520 14.570516 11.726223 11.011569 13.108717 40 H 2.667010 13.134228 11.431796 10.255687 11.027683 41 H 4.587230 10.723882 8.990709 7.845998 8.913031 42 H 10.886408 4.573894 3.830071 4.516609 6.137458 43 H 10.818430 5.148610 2.784523 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529842 0.000000 38 H 6.592721 2.210438 0.000000 39 H 8.304762 4.653395 2.449494 0.000000 40 H 6.521201 6.307563 4.943575 4.288181 0.000000 41 H 4.095034 4.776100 4.284039 4.943075 2.476324 42 H 2.679644 7.083287 8.472491 10.382584 8.888052 43 H 3.386477 6.145421 7.774619 9.896396 9.167173 41 42 43 41 H 0.000000 42 H 6.529669 0.000000 43 H 6.794811 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367602 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428290772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075797761 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000078 -0.000045 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2459 2426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2416 1983. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000092 -0.000000280 2 9 -0.000000891 0.000001137 0.000000415 3 9 0.000000517 -0.000000090 0.000000028 4 8 -0.000000789 0.000000074 -0.000000188 5 1 -0.000000947 0.000000173 -0.000000086 6 7 -0.000001343 -0.000000487 -0.000000491 7 7 -0.000000378 -0.000000584 -0.000000355 8 7 -0.000000665 -0.000000509 -0.000000391 9 7 0.000000305 0.000000170 0.000000045 10 7 0.000001874 0.000000178 0.000000457 11 6 -0.000000859 -0.000000533 -0.000000390 12 6 -0.000001011 -0.000000564 -0.000000502 13 6 -0.000000384 -0.000000545 -0.000000431 14 6 -0.000000305 -0.000000282 -0.000000111 15 6 -0.000000451 0.000000358 -0.000000179 16 6 -0.000000619 0.000000506 0.000000230 17 6 -0.000000467 0.000001018 0.000000306 18 6 0.000000010 0.000000961 0.000000531 19 6 0.000000031 -0.000000078 0.000000081 20 6 0.000000020 0.000000191 0.000000041 21 6 0.000000098 -0.000000121 -0.000000202 22 6 -0.000000012 -0.000000158 -0.000000077 23 6 -0.000000296 -0.000000173 0.000000073 24 6 0.000000199 -0.000000082 -0.000000006 25 6 0.000000545 0.000000021 0.000000179 26 6 0.000000417 0.000000002 0.000000245 27 6 0.000000804 0.000000113 0.000000187 28 6 0.000001206 0.000000150 0.000000391 29 6 0.000001318 0.000000047 0.000000400 30 6 0.000000990 0.000000166 0.000000252 31 6 0.000001667 0.000000084 0.000000240 32 1 -0.000000825 -0.000000484 -0.000000373 33 1 -0.000001327 -0.000000578 -0.000000552 34 1 -0.000000964 0.000000526 0.000000034 35 1 0.000000045 0.000001006 0.000000592 36 1 0.000000378 -0.000000108 0.000000014 37 1 -0.000000500 -0.000000063 -0.000000049 38 1 0.000000121 -0.000000050 -0.000000003 39 1 0.000000715 0.000000060 0.000000155 40 1 0.000001704 0.000000140 0.000000396 41 1 0.000001090 0.000000085 0.000000204 42 1 0.000000013 -0.000000739 -0.000000337 43 1 -0.000000455 -0.000000845 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000069 Search for a local minimum. Step number 221 out of a maximum of 236 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 221 DE= 4.05D-11 DEPred=-2.07D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.47306975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44591 0.55409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 -0.00000 0.00000 3.19466 R3 2.53711 -0.00000 -0.00000 0.00000 -0.00000 2.53711 R4 2.57786 0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 -0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 -0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 0.00000 0.00000 -0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 -0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 -0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 -0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 -0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 -0.00000 0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 -0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 -0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 -0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 0.00000 -0.00000 0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 -0.00000 0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 0.00000 2.04222 R40 2.64088 -0.00000 -0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 -0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 -0.00000 0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 -0.00000 0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 -0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 -0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 -0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 -0.00000 -0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 -0.00000 0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 -0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 -0.00000 0.00000 0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 -0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 -0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 -0.00000 0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 -0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 0.00000 1.96617 A47 2.19187 0.00000 -0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 -0.00000 0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 -0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 -0.00000 0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 0.00000 2.08023 A58 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 0.00000 2.07329 A61 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 -0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 0.00000 2.09507 A65 2.09244 -0.00000 -0.00000 0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 -0.00000 0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 -0.00000 0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 -0.00000 0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 -0.00001 -0.00000 -0.00001 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 -0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 -0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 -0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 -0.00000 -0.00000 -0.00000 -0.36630 D22 -2.45897 0.00000 -0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 -0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 -0.00000 0.00000 -0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 -0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 -0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 -0.00000 0.00000 -2.20307 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08882 0.00000 -0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 -0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 -0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 -0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 0.00000 -0.00000 -0.00000 -0.00000 2.20991 D50 -0.90814 0.00000 -0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 -0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 -0.00000 0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 -0.00000 -0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 -0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 -0.00000 0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 -0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 0.00000 -0.05169 D71 0.09395 0.00000 0.00000 -0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 -0.00000 0.00000 -0.00000 0.00000 0.00791 D76 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13757 D77 -3.12377 0.00000 0.00001 0.00000 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05954 0.00000 0.00005 -0.00000 0.00005 -3.05949 D80 0.08182 0.00000 0.00005 -0.00000 0.00005 0.08187 D81 0.09457 0.00000 0.00005 -0.00000 0.00005 0.09463 D82 -3.04725 0.00000 0.00005 -0.00000 0.00005 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01055 0.00000 0.00001 0.00000 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00001 0.00000 0.00001 -3.13080 D87 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 -0.00000 0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D93 3.13310 0.00000 -0.00000 0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 -0.00000 0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 -0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.150689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230130 5.329647 7.763648 2 9 0 -0.202194 7.355356 1.467765 3 9 0 3.056410 10.102786 4.835388 4 8 0 2.796155 5.892594 5.092505 5 1 0 1.848812 5.714513 5.058413 6 7 0 4.823085 6.250508 1.485238 7 7 0 4.793585 8.246667 2.542668 8 7 0 4.713246 7.233145 3.432942 9 7 0 1.924705 7.702227 8.771194 10 7 0 -0.168752 9.200843 15.905145 11 6 0 4.861753 7.604478 1.395134 12 6 0 4.718896 6.055214 2.782127 13 6 0 4.478854 7.502944 4.825542 14 6 0 2.993707 7.285386 5.184842 15 6 0 2.087084 8.056259 4.170712 16 6 0 1.292217 7.347454 3.270807 17 6 0 0.558523 8.047953 2.330406 18 6 0 0.530564 9.442679 2.312190 19 6 0 1.358795 10.109766 3.179677 20 6 0 2.142543 9.441789 4.068037 21 6 0 2.642658 7.810298 6.510543 22 6 0 2.259802 7.094263 7.630108 23 6 0 1.764498 5.490336 9.380836 24 6 0 1.654689 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080969 26 6 0 1.071164 6.442373 12.153577 27 6 0 0.701878 6.923079 13.395565 28 6 0 0.522761 8.296409 13.582289 29 6 0 0.718256 9.178826 12.516162 30 6 0 1.087128 8.688146 11.278270 31 6 0 0.141124 8.796493 14.864437 32 1 0 4.948572 8.130791 0.459510 33 1 0 4.647511 5.110856 3.293016 34 1 0 1.282539 6.268988 3.235238 35 1 0 -0.184759 9.941781 1.667755 36 1 0 2.662065 8.883323 6.635868 37 1 0 1.583610 4.618166 9.986172 38 1 0 1.213189 5.378382 12.028457 39 1 0 0.553285 6.244526 14.222619 40 1 0 0.579329 10.239673 12.664858 41 1 0 1.240802 9.359628 10.446715 42 1 0 4.764457 8.531458 5.012100 43 1 0 5.076205 6.831564 5.439861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046832 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758953 4.448791 4.556860 0.964538 0.000000 6 N 6.854914 5.145331 5.402286 4.153182 4.679869 7 N 6.506838 5.187259 3.423378 4.004129 4.627360 8 N 5.342677 5.295130 3.598166 2.868181 3.626759 9 N 2.595683 7.614728 4.747000 4.191294 4.212067 10 N 9.328706 14.554891 11.565236 11.689669 11.570508 11 C 7.256602 5.070591 4.619108 4.568128 5.105820 12 C 5.615689 5.256904 4.833485 3.010187 3.678986 13 C 4.290973 5.762695 2.963549 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512657 3.610814 2.360013 2.456406 2.515663 16 C 5.013667 2.341855 3.626588 2.774353 2.484317 17 C 6.301077 1.342583 4.091053 4.157133 3.814683 18 C 7.037326 2.367890 3.630725 5.046401 4.814431 19 C 6.679937 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807733 2.869292 2.389975 2.670428 22 C 1.769911 6.641089 4.182853 2.858516 2.947242 23 C 1.690541 8.364380 6.603395 4.428985 4.329053 24 C 2.555285 8.505840 6.071003 4.887391 4.827541 25 C 3.984971 9.724771 7.069508 6.342643 6.259061 26 C 4.674701 10.800072 8.419959 7.289485 7.174668 27 C 6.049220 11.969821 9.430323 8.624888 8.502011 28 C 6.750805 12.172626 9.283892 9.111701 9.004502 29 C 6.299867 11.235628 8.081767 8.380195 8.300460 30 C 4.993849 9.984222 6.884040 6.999969 6.936085 31 C 8.173381 13.478336 10.525546 10.534347 10.419832 32 H 8.281713 5.305494 5.159201 5.577371 6.049531 33 H 5.087058 5.647032 5.461675 2.697553 3.363591 34 H 4.720889 2.551193 4.517201 2.425314 1.987983 35 H 8.016445 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103110 2.210052 3.368146 3.631956 37 H 2.421529 9.123845 7.666862 5.200232 5.055207 38 H 4.384648 10.836972 8.801006 7.132856 7.007033 39 H 6.735512 12.825404 10.453321 9.408151 9.270490 40 H 7.131294 11.589001 8.213116 9.008437 8.941290 41 H 4.941494 9.312404 5.944384 6.565593 6.533784 42 H 4.923964 6.213948 2.327601 3.293065 4.054418 43 H 3.969368 6.626719 3.891768 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879056 6.040938 0.000000 10 N 15.542092 14.286043 13.537414 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810953 14.352619 13 C 3.583954 2.421506 1.437730 4.704419 12.134278 14 C 4.254958 3.338368 2.455340 3.765427 11.339975 15 C 4.237712 3.164163 2.849306 4.616941 12.003991 16 C 4.105920 3.687593 3.426776 5.547987 12.852859 17 C 4.704425 4.245031 4.375068 6.593157 13.643006 18 C 5.412906 4.433612 4.861374 6.833120 13.613080 19 C 5.455850 3.959128 4.426221 6.114046 12.849010 20 C 4.903104 3.283761 3.448183 5.019284 12.063054 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799149 4.863628 1.335660 8.877600 23 C 8.501369 7.970775 6.863668 2.299954 7.750608 24 C 8.871694 7.989649 7.031737 1.340901 6.842422 25 C 10.289100 9.285015 8.389391 2.432669 5.374358 26 C 11.310490 10.463339 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000660 11.837045 11.031770 5.046300 2.586861 29 C 12.128725 10.814241 10.111900 4.202458 3.503208 30 C 10.761177 9.499656 8.764413 2.821170 4.821625 31 C 14.401589 13.182324 12.410779 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643742 14.106388 34 H 3.949470 4.088803 3.569095 5.754421 13.085433 35 H 6.223931 5.331303 5.868820 7.741077 14.256665 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242544 8.881199 7.718650 3.332259 7.688039 38 H 11.178167 10.536911 9.464324 4.064022 5.616910 39 H 13.433991 12.586102 11.606024 5.807213 3.477361 40 H 12.605824 11.144090 10.552571 4.838315 3.483999 41 H 10.139401 8.736985 8.110044 2.453991 5.639726 42 H 4.200586 2.485971 2.044989 4.783576 11.976771 43 H 4.005090 3.236683 2.078638 4.667738 11.943417 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040519 3.694702 3.549089 2.561728 1.394291 17 C 4.425968 4.635058 4.678860 3.828764 2.392340 18 C 4.793660 5.407207 5.066409 4.355814 2.792673 19 C 4.661735 5.280882 4.386246 3.830241 2.393626 20 C 4.232520 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775350 5.534409 3.599556 2.560170 3.594814 23 C 8.822359 7.251932 5.671774 4.726471 5.816650 24 C 8.984422 7.652579 5.718220 4.781010 5.730812 25 C 10.335721 9.076471 7.034695 6.144088 6.998103 26 C 11.465738 10.063792 8.150905 7.278057 8.207488 27 C 12.719246 11.381331 9.383340 8.532275 9.396851 28 C 12.955014 11.801441 9.641622 8.811633 9.543719 29 C 11.971818 10.977865 8.723320 7.906393 8.531143 30 C 10.634778 9.607628 7.385540 6.537021 7.205316 31 C 14.322268 13.208059 11.012201 10.203687 10.894515 32 H 1.077003 3.123351 4.435884 5.183143 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240317 3.472688 3.777320 2.786058 2.171806 35 H 5.568176 6.355553 6.137493 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663013 37 H 9.668000 7.987076 6.583045 5.670556 6.774477 38 H 11.460152 9.911746 8.189036 7.324069 8.347388 39 H 13.599881 12.176741 10.261519 9.419155 10.328396 40 H 12.340587 11.502786 9.173377 8.396885 8.898941 41 H 9.905703 9.042245 6.747580 5.921357 6.465538 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764617 2.369129 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975116 4.246237 2.979549 22 C 4.472564 5.647186 6.065111 5.450817 4.267667 23 C 6.403467 7.596337 8.192030 7.743261 6.631948 24 C 6.511746 7.600306 7.965226 7.351661 6.274730 25 C 7.810268 8.809575 9.052889 8.381138 7.380231 26 C 8.931497 9.966713 10.302766 9.698628 8.690242 27 C 10.150829 11.123112 11.367451 10.721515 9.768429 28 C 10.383605 11.254683 11.328245 10.592524 9.718878 29 C 9.442455 10.249586 10.209109 9.404621 8.571381 30 C 8.121514 8.986297 9.014970 8.226908 7.325937 31 C 11.740400 12.563298 12.574900 11.821211 10.999288 32 H 4.678241 4.772803 4.967119 4.919568 4.755416 33 H 4.032477 5.125718 6.056069 5.984781 5.062855 34 H 1.079096 2.123119 3.389661 3.841937 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944492 4.864127 4.852872 3.892035 2.678721 37 H 7.254657 8.451330 9.125504 8.748519 7.655329 38 H 8.976633 10.080049 10.554162 10.035343 8.985726 39 H 11.031984 12.028180 12.332357 11.727553 10.764004 40 H 9.855016 10.564325 10.383415 9.518041 8.774143 41 H 7.452861 8.249876 8.165894 7.306604 6.442625 42 H 4.060840 5.011501 5.103498 4.177005 2.931619 43 H 4.391982 5.617630 6.104351 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425480 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833635 9.944388 11.271182 33 H 4.653913 5.333425 6.746652 7.322651 8.772069 34 H 3.866935 4.577227 6.213450 6.550999 7.915317 35 H 5.999175 7.045132 9.116281 8.855922 9.879663 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836453 3.484154 1.076955 2.223689 2.928876 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897793 6.110157 5.919048 7.109612 43 H 2.833096 3.577474 5.319547 5.504427 6.824488 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435282 13.668742 13.850003 12.820172 11.500738 33 H 9.647421 10.996075 11.533883 10.819143 9.446566 34 H 8.922528 10.197904 10.571148 9.742748 8.401243 35 H 11.125451 12.142496 12.048400 10.912629 9.775034 36 H 6.239736 7.306051 7.292040 6.200288 4.906161 37 H 2.878884 4.208804 5.252326 5.286710 4.298923 38 H 1.080695 2.125208 3.377272 3.863442 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306947 9.453777 9.565321 8.549958 7.267199 43 H 7.827247 9.079445 9.443450 8.635705 7.310721 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953348 4.152037 0.000000 34 H 11.955307 4.960925 3.559164 0.000000 35 H 13.250294 5.575897 7.023543 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505788 5.822962 37 H 6.583057 10.696672 7.377572 6.956362 10.033148 38 H 4.568981 12.464726 9.390105 8.838478 11.407148 39 H 2.663520 14.570509 11.726215 11.011583 13.108738 40 H 2.667009 13.134237 11.431811 10.255661 11.027640 41 H 4.587230 10.723892 8.990725 7.845967 8.912982 42 H 10.886413 4.573895 3.830071 4.516610 6.137458 43 H 10.818437 5.148610 2.784522 4.423659 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210445 0.000000 39 H 8.304757 4.653397 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288181 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679643 7.083292 8.472464 10.382566 8.888082 43 H 3.386476 6.145428 7.774588 9.896376 9.167206 41 42 43 41 H 0.000000 42 H 6.529705 0.000000 43 H 6.794851 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367601 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428916602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076423589 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000043 0.000025 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1932. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2100 397. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000561 -0.000000091 -0.000000216 2 9 -0.000000897 0.000001107 0.000000374 3 9 0.000000489 -0.000000153 0.000000018 4 8 -0.000000800 -0.000000073 -0.000000200 5 1 -0.000000901 0.000000202 -0.000000065 6 7 -0.000001254 -0.000000506 -0.000000498 7 7 -0.000000468 -0.000000582 -0.000000364 8 7 -0.000000636 -0.000000571 -0.000000425 9 7 0.000000332 0.000000071 0.000000005 10 7 0.000001883 0.000000183 0.000000478 11 6 -0.000000842 -0.000000489 -0.000000395 12 6 -0.000001121 -0.000000539 -0.000000485 13 6 -0.000000370 -0.000000590 -0.000000380 14 6 -0.000000329 -0.000000120 -0.000000173 15 6 -0.000000324 0.000000242 -0.000000024 16 6 -0.000000626 0.000000517 0.000000142 17 6 -0.000000529 0.000000881 0.000000286 18 6 -0.000000051 0.000000921 0.000000456 19 6 0.000000170 0.000000143 0.000000221 20 6 0.000000075 0.000000250 0.000000060 21 6 0.000000037 -0.000000127 -0.000000137 22 6 -0.000000056 -0.000000096 -0.000000038 23 6 -0.000000286 -0.000000088 -0.000000044 24 6 0.000000188 -0.000000051 0.000000077 25 6 0.000000547 0.000000035 0.000000138 26 6 0.000000429 -0.000000001 0.000000159 27 6 0.000000769 0.000000136 0.000000205 28 6 0.000001231 0.000000117 0.000000345 29 6 0.000001347 0.000000069 0.000000395 30 6 0.000001010 0.000000119 0.000000248 31 6 0.000001641 0.000000093 0.000000256 32 1 -0.000000820 -0.000000483 -0.000000388 33 1 -0.000001337 -0.000000565 -0.000000536 34 1 -0.000000979 0.000000511 0.000000055 35 1 -0.000000026 0.000001031 0.000000544 36 1 0.000000365 -0.000000118 0.000000017 37 1 -0.000000480 -0.000000056 -0.000000060 38 1 0.000000097 -0.000000048 -0.000000004 39 1 0.000000703 0.000000051 0.000000149 40 1 0.000001722 0.000000134 0.000000396 41 1 0.000001107 0.000000080 0.000000227 42 1 0.000000002 -0.000000711 -0.000000337 43 1 -0.000000452 -0.000000835 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000033 Search for a local minimum. Step number 222 out of a maximum of 236 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 222 DE= -3.96D-11 DEPred=-2.15D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.41271553D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18593 D49 2.20991 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 -0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12376 0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 -0.00000 0.00000 0.00000 0.00000 -3.05949 D80 0.08187 -0.00000 0.00000 0.00000 0.00000 0.08188 D81 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D82 -3.04719 0.00000 0.00000 0.00000 0.00000 -3.04719 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.356653D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230132 5.329646 7.763649 2 9 0 -0.202201 7.355358 1.467775 3 9 0 3.056417 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848815 5.714512 5.058415 6 7 0 4.823082 6.250509 1.485234 7 7 0 4.793584 8.246667 2.542666 8 7 0 4.713247 7.233145 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861750 7.604479 1.395131 12 6 0 4.718895 6.055214 2.782123 13 6 0 4.478857 7.502943 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087087 8.056259 4.170714 16 6 0 1.292216 7.347455 3.270811 17 6 0 0.558519 8.047954 2.330413 18 6 0 0.530562 9.442680 2.312197 19 6 0 1.358797 10.109766 3.179681 20 6 0 2.142547 9.441788 4.068038 21 6 0 2.642663 7.810297 6.510543 22 6 0 2.259806 7.094262 7.630108 23 6 0 1.764499 5.490336 9.380836 24 6 0 1.654690 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071164 6.442373 12.153577 27 6 0 0.701877 6.923080 13.395564 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718252 9.178826 12.516160 30 6 0 1.087126 8.688146 11.278268 31 6 0 0.141118 8.796494 14.864434 32 1 0 4.948568 8.130793 0.459507 33 1 0 4.647511 5.110855 3.293012 34 1 0 1.282536 6.268989 3.235243 35 1 0 -0.184763 9.941783 1.667765 36 1 0 2.662072 8.883322 6.635869 37 1 0 1.583609 4.618166 9.986172 38 1 0 1.213192 5.378383 12.028458 39 1 0 0.553284 6.244528 14.222619 40 1 0 0.579323 10.239673 12.664854 41 1 0 1.240800 9.359628 10.446712 42 1 0 4.764462 8.531456 5.012099 43 1 0 5.076209 6.831562 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145334 5.402282 4.153183 4.679869 7 N 6.506839 5.187263 3.423374 4.004129 4.627361 8 N 5.342679 5.295133 3.598163 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328706 14.554878 11.565238 11.689669 11.570505 11 C 7.256604 5.070595 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963547 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259059 26 C 4.674702 10.800063 8.419961 7.289485 7.174666 27 C 6.049220 11.969811 9.430325 8.624889 8.502009 28 C 6.750805 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235617 8.081769 8.380195 8.300458 30 C 4.993849 9.984211 6.884042 6.999970 6.936082 31 C 8.173381 13.478324 10.525548 10.534347 10.419829 32 H 8.281715 5.305499 5.159196 5.577371 6.049531 33 H 5.087060 5.647033 5.461672 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368146 3.631956 37 H 2.421529 9.123838 7.666864 5.200232 5.055205 38 H 4.384649 10.836965 8.801008 7.132857 7.007032 39 H 6.735512 12.825395 10.453323 9.408152 9.270488 40 H 7.131294 11.588988 8.213118 9.008437 8.941287 41 H 4.941494 9.312393 5.944386 6.565593 6.533781 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616939 12.003987 16 C 4.105922 3.687596 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642996 18 C 5.412906 4.433613 4.861375 6.833116 13.613070 19 C 5.455849 3.959128 4.426220 6.114043 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310492 10.463340 9.483650 3.708946 4.818798 27 C 12.621119 11.673874 10.744353 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128726 10.814242 10.111902 4.202458 3.503208 30 C 10.761178 9.499657 8.764415 2.821170 4.821624 31 C 14.401590 13.182326 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085425 35 H 6.223932 5.331305 5.868821 7.741071 14.256652 36 H 6.175007 4.658646 4.145982 2.549177 9.697104 37 H 9.242547 8.881201 7.718653 3.332259 7.688039 38 H 11.178170 10.536912 9.464327 4.064022 5.616910 39 H 13.433994 12.586104 11.606027 5.807213 3.477360 40 H 12.605825 11.144091 10.552573 4.838315 3.483999 41 H 10.139401 8.736985 8.110046 2.453991 5.639726 42 H 4.200586 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667742 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040522 3.694703 3.549090 2.561728 1.394291 17 C 4.425971 4.635060 4.678861 3.828764 2.392340 18 C 4.793661 5.407207 5.066410 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998100 26 C 11.465740 10.063795 8.150908 7.278057 8.207486 27 C 12.719247 11.381334 9.383343 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977867 8.723323 7.906394 8.531139 30 C 10.634779 9.607630 7.385543 6.537022 7.205313 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460154 9.911749 8.189039 7.324069 8.347386 39 H 13.599882 12.176744 10.261522 9.419155 10.328394 40 H 12.340587 11.502788 9.173380 8.396885 8.898937 41 H 9.905703 9.042247 6.747583 5.921357 6.465534 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631947 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052882 8.381134 7.380230 26 C 8.931492 9.966706 10.302759 9.698624 8.690241 27 C 10.150823 11.123104 11.367443 10.721510 9.768426 28 C 10.383598 11.254674 11.328236 10.592518 9.718876 29 C 9.442448 10.249577 10.209099 9.404615 8.571378 30 C 8.121507 8.986289 9.014961 8.226903 7.325934 31 C 11.740392 12.563288 12.574891 11.821204 10.999285 32 H 4.678243 4.772806 4.967120 4.919566 4.755413 33 H 4.032478 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892034 2.678721 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976629 10.080044 10.554157 10.035340 8.985725 39 H 11.031979 12.028172 12.332350 11.727548 10.764002 40 H 9.855008 10.564315 10.383405 9.518034 8.774140 41 H 7.452854 8.249867 8.165885 7.306598 6.442622 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150267 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833637 9.944389 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999173 7.045128 9.116275 8.855915 9.879654 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930713 6.169789 5.894542 4.613053 3.395227 41 H 4.456352 3.755465 4.047441 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435283 13.668742 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533887 10.819146 9.446569 34 H 8.922523 10.197898 10.571141 9.742740 8.401236 35 H 11.125442 12.142486 12.048389 10.912617 9.775023 36 H 6.239737 7.306052 7.292041 6.200289 4.906161 37 H 2.878885 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306950 9.453780 9.565325 8.549961 7.267202 43 H 7.827252 9.079451 9.443456 8.635710 7.310727 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960929 3.559166 0.000000 35 H 13.250281 5.575899 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505787 5.822960 37 H 6.583057 10.696674 7.377576 6.956357 10.033141 38 H 4.568981 12.464727 9.390109 8.838474 11.407141 39 H 2.663520 14.570510 11.726219 11.011577 13.108728 40 H 2.667009 13.134237 11.431813 10.255653 11.027626 41 H 4.587230 10.723891 8.990728 7.845960 8.912971 42 H 10.886416 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592713 2.210446 0.000000 39 H 8.304757 4.653398 2.449495 0.000000 40 H 6.521211 6.307557 4.943575 4.288180 0.000000 41 H 4.095047 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083295 8.472466 10.382569 8.888085 43 H 3.386476 6.145433 7.774593 9.896381 9.167212 41 42 43 41 H 0.000000 42 H 6.529708 0.000000 43 H 6.794857 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429630797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077137791 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000645 0.000000023 0.000000080 2 9 -0.000000960 0.000001001 0.000000263 3 9 0.000000536 -0.000000077 0.000000119 4 8 -0.000000888 -0.000000105 -0.000000193 5 1 -0.000000807 0.000000217 -0.000000088 6 7 -0.000001239 -0.000000519 -0.000000545 7 7 -0.000000455 -0.000000605 -0.000000270 8 7 -0.000000667 -0.000000577 -0.000000425 9 7 0.000000332 -0.000000224 0.000000033 10 7 0.000001913 0.000000148 0.000000397 11 6 -0.000000838 -0.000000535 -0.000000457 12 6 -0.000001124 -0.000000491 -0.000000413 13 6 -0.000000297 -0.000000613 -0.000000365 14 6 -0.000000451 -0.000000097 0.000000062 15 6 -0.000000138 -0.000000012 0.000000187 16 6 -0.000000594 0.000000477 0.000000137 17 6 -0.000000629 0.000000652 0.000000252 18 6 -0.000000360 0.000000371 0.000000087 19 6 0.000000288 0.000001627 0.000000346 20 6 0.000000318 -0.000000265 0.000000279 21 6 -0.000000069 -0.000000176 0.000000123 22 6 -0.000000010 -0.000000020 -0.000000136 23 6 -0.000000241 -0.000000001 -0.000000250 24 6 0.000000231 0.000000046 -0.000000138 25 6 0.000000559 0.000000001 0.000000118 26 6 0.000000434 -0.000000005 0.000000126 27 6 0.000000775 0.000000157 0.000000187 28 6 0.000001251 0.000000073 0.000000306 29 6 0.000001352 0.000000043 0.000000389 30 6 0.000001013 0.000000105 0.000000238 31 6 0.000001614 0.000000129 0.000000335 32 1 -0.000000816 -0.000000461 -0.000000421 33 1 -0.000001335 -0.000000551 -0.000000549 34 1 -0.000000987 0.000000512 0.000000043 35 1 -0.000000130 0.000001159 0.000000421 36 1 0.000000373 -0.000000262 -0.000000023 37 1 -0.000000432 0.000000111 -0.000000160 38 1 0.000000083 0.000000032 0.000000005 39 1 0.000000709 0.000000073 0.000000118 40 1 0.000001730 0.000000114 0.000000391 41 1 0.000001099 0.000000043 0.000000275 42 1 0.000000002 -0.000000728 -0.000000353 43 1 -0.000000499 -0.000000788 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000742 RMS 0.000000094 Search for a local minimum. Step number 223 out of a maximum of 236 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 223 Trust test= 0.00D+00 RLast= 9.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.82002739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53712 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57787 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05708 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61350 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 -0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00001 0.00001 1.27068 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93216 D33 -2.99474 -0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00001 -0.00001 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11462 D41 1.94955 -0.00000 0.00000 -0.00001 -0.00001 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09380 D43 -2.20306 -0.00000 0.00000 -0.00001 -0.00001 -2.20307 D44 1.03678 -0.00000 0.00000 -0.00001 -0.00001 1.03677 D45 0.08881 0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 0.00001 0.00001 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 0.00000 0.00000 0.00001 0.00001 2.20991 D50 -0.90814 0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07363 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10736 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09395 D72 -3.10406 -0.00000 0.00000 -0.00001 -0.00001 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05949 0.00000 0.00000 -0.00001 -0.00001 -3.05950 D80 0.08188 -0.00000 0.00000 -0.00001 -0.00001 0.08187 D81 0.09463 -0.00000 0.00000 -0.00001 -0.00001 0.09462 D82 -3.04719 -0.00000 0.00000 -0.00001 -0.00001 -3.04720 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.407169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230125 5.329648 7.763648 2 9 0 -0.202179 7.355351 1.467744 3 9 0 3.056393 10.102789 4.835392 4 8 0 2.796147 5.892596 5.092505 5 1 0 1.848805 5.714514 5.058408 6 7 0 4.823094 6.250507 1.485247 7 7 0 4.793586 8.246668 2.542674 8 7 0 4.713244 7.233148 3.432948 9 7 0 1.924696 7.702228 8.771193 10 7 0 -0.168734 9.200840 15.905153 11 6 0 4.861760 7.604477 1.395140 12 6 0 4.718898 6.055215 2.782135 13 6 0 4.478845 7.502949 4.825547 14 6 0 2.993697 7.285388 5.184841 15 6 0 2.087079 8.056259 4.170707 16 6 0 1.292220 7.347453 3.270796 17 6 0 0.558530 8.047950 2.330391 18 6 0 0.530568 9.442676 2.312174 19 6 0 1.358791 10.109767 3.179668 20 6 0 2.142534 9.441789 4.068033 21 6 0 2.642644 7.810300 6.510542 22 6 0 2.259792 7.094264 7.630107 23 6 0 1.764497 5.490337 9.380836 24 6 0 1.654685 6.828316 9.751697 25 6 0 1.266119 7.316116 11.080971 26 6 0 1.071161 6.442371 12.153577 27 6 0 0.701879 6.923077 13.395567 28 6 0 0.522770 8.296407 13.582294 29 6 0 0.718268 9.178825 12.516169 30 6 0 1.087136 8.688146 11.278275 31 6 0 0.141138 8.796490 14.864443 32 1 0 4.948583 8.130789 0.459516 33 1 0 4.647513 5.110857 3.293026 34 1 0 1.282545 6.268987 3.235226 35 1 0 -0.184751 9.941776 1.667733 36 1 0 2.662048 8.883325 6.635867 37 1 0 1.583615 4.618167 9.986173 38 1 0 1.213179 5.378380 12.028455 39 1 0 0.553284 6.244523 14.222620 40 1 0 0.579347 10.239673 12.664867 41 1 0 1.240811 9.359629 10.446721 42 1 0 4.764446 8.531463 5.012105 43 1 0 5.076195 6.831571 5.439870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046842 0.000000 3 F 5.660413 5.432104 0.000000 4 O 2.787883 4.926308 4.226057 0.000000 5 H 2.758958 4.448792 4.556859 0.964538 0.000000 6 N 6.854910 5.145324 5.402294 4.153183 4.679868 7 N 6.506835 5.187252 3.423387 4.004129 4.627359 8 N 5.342672 5.295124 3.598172 2.868181 3.626758 9 N 2.595683 7.614742 4.746995 4.191293 4.212071 10 N 9.328705 14.554921 11.565231 11.689668 11.570514 11 C 7.256599 5.070583 4.619117 4.568129 5.105819 12 C 5.615684 5.256898 4.833491 3.010187 3.678985 13 C 4.290968 5.762692 2.963551 2.344349 3.189018 14 C 3.325388 4.902584 2.839682 1.409759 1.947925 15 C 4.512659 3.610814 2.360013 2.456405 2.515662 16 C 5.013673 2.341855 3.626588 2.774352 2.484317 17 C 6.301085 1.342584 4.091053 4.157133 3.814683 18 C 7.037333 2.367891 3.630726 5.046401 4.814431 19 C 6.679942 3.599183 2.371355 4.848656 4.805000 20 C 5.529462 4.075832 1.364148 3.751470 3.867777 21 C 2.809641 5.807737 2.869289 2.389975 2.670430 22 C 1.769910 6.641098 4.182849 2.858514 2.947245 23 C 1.690541 8.364396 6.603391 4.428983 4.329058 24 C 2.555284 8.505856 6.070998 4.887390 4.827546 25 C 3.984971 9.724791 7.069503 6.342642 6.259066 26 C 4.674701 10.800090 8.419955 7.289483 7.174673 27 C 6.049220 11.969843 9.430318 8.624887 8.502016 28 C 6.750805 12.172652 9.283887 9.111700 9.004509 29 C 6.299868 11.235656 8.081762 8.380195 8.300468 30 C 4.993850 9.984247 6.884035 6.999969 6.936092 31 C 8.173381 13.478364 10.525540 10.534346 10.419838 32 H 8.281711 5.305486 5.159210 5.577372 6.049530 33 H 5.087052 5.647027 5.461679 2.697554 3.363591 34 H 4.720897 2.551193 4.517201 2.425314 1.987984 35 H 8.016454 2.594204 4.534865 6.083640 5.788071 36 H 3.753274 6.103114 2.210048 3.368146 3.631956 37 H 2.421529 9.123863 7.666857 5.200230 5.055212 38 H 4.384647 10.836986 8.801002 7.132854 7.007036 39 H 6.735511 12.825425 10.453316 9.408150 9.270494 40 H 7.131294 11.589032 8.213110 9.008437 8.941297 41 H 4.941495 9.312431 5.944379 6.565593 6.533792 42 H 4.923960 6.213944 2.327604 3.293065 4.054418 43 H 3.969361 6.626716 3.891769 2.490171 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974536 6.879055 6.040935 0.000000 10 N 15.542088 14.286039 13.537407 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440035 12 C 1.315643 2.205761 1.345776 6.810950 14.352613 13 C 3.583954 2.421506 1.437730 4.704414 12.134269 14 C 4.254959 3.338369 2.455341 3.765427 11.339973 15 C 4.237713 3.164163 2.849306 4.616945 12.003998 16 C 4.105916 3.687589 3.426772 5.547997 12.852875 17 C 4.704421 4.245027 4.375064 6.593169 13.643028 18 C 5.412904 4.433609 4.861371 6.833131 13.613103 19 C 5.455854 3.959131 4.426222 6.114054 12.849025 20 C 4.903108 3.283765 3.448185 5.019288 12.063060 21 C 5.695692 4.534418 3.753941 2.374379 9.904350 22 C 6.711315 5.799148 4.863626 1.335660 8.877600 23 C 8.501365 7.970771 6.863662 2.299954 7.750608 24 C 8.871690 7.989646 7.031732 1.340901 6.842422 25 C 10.289097 9.285012 8.389386 2.432668 5.374357 26 C 11.310486 10.463336 9.483642 3.708946 4.818797 27 C 12.621113 11.673870 10.744345 4.846358 3.499170 28 C 13.000656 11.837042 11.031764 5.046299 2.586860 29 C 12.128722 10.814238 10.111894 4.202458 3.503208 30 C 10.761174 9.499653 8.764407 2.821170 4.821624 31 C 14.401585 13.182320 12.410772 6.442529 1.158704 32 H 2.145537 2.092128 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643738 14.106379 34 H 3.949463 4.088797 3.569089 5.754431 13.085450 35 H 6.223927 5.331299 5.868816 7.741091 14.256696 36 H 6.175009 4.658649 4.145983 2.549176 9.697103 37 H 9.242538 8.881194 7.718643 3.332258 7.688038 38 H 11.178163 10.536908 9.464320 4.064022 5.616909 39 H 13.433986 12.586099 11.606018 5.807213 3.477360 40 H 12.605822 11.144087 10.552564 4.838314 3.483999 41 H 10.139399 8.736982 8.110038 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783571 11.976762 43 H 4.005090 3.236683 2.078637 4.667730 11.943402 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237135 3.203536 1.543402 0.000000 15 C 3.950536 3.585914 2.540771 1.563544 0.000000 16 C 4.040515 3.694698 3.549086 2.561728 1.394291 17 C 4.425963 4.635054 4.678857 3.828763 2.392340 18 C 4.793658 5.407205 5.066407 4.355814 2.792673 19 C 4.661739 5.280885 4.386247 3.830242 2.393628 20 C 4.232524 4.445230 3.129102 2.573287 1.390436 21 C 5.579800 4.614344 2.511037 1.468418 2.417432 22 C 6.775350 5.534407 3.599552 2.560170 3.594817 23 C 8.822356 7.251926 5.671767 4.726469 5.816654 24 C 8.984420 7.652574 5.718213 4.781009 5.730817 25 C 10.335719 9.076465 7.034688 6.144087 6.998109 26 C 11.465736 10.063787 8.150899 7.278056 8.207493 27 C 12.719243 11.381325 9.383334 8.532274 9.396857 28 C 12.955011 11.801435 9.641614 8.811632 9.543726 29 C 11.971816 10.977859 8.723312 7.906393 8.531151 30 C 10.634777 9.607623 7.385532 6.537021 7.205324 31 C 14.322265 13.208052 11.012192 10.203686 10.894523 32 H 1.077003 3.123351 4.435884 5.183144 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240310 3.472681 3.777316 2.786057 2.171806 35 H 5.568172 6.355550 6.137491 5.434057 3.870563 36 H 5.825753 5.203853 2.912636 2.183774 2.663014 37 H 9.667995 7.987069 6.583037 5.670555 6.774482 38 H 11.460150 9.911741 8.189032 7.324068 8.347391 39 H 13.599877 12.176735 10.261512 9.419154 10.328401 40 H 12.340586 11.502780 9.173368 8.396884 8.898950 41 H 9.905702 9.042241 6.747571 5.921356 6.465547 42 H 3.735131 3.332662 1.083611 2.172116 2.846413 43 H 4.123495 2.791764 1.088563 2.146576 3.470656 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764618 2.369130 1.372410 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540315 4.676930 4.975119 4.246239 2.979550 22 C 4.472571 5.647194 6.065118 5.450822 4.267669 23 C 6.403477 7.596349 8.192042 7.743269 6.631950 24 C 6.511756 7.600319 7.965238 7.351669 6.274734 25 C 7.810281 8.809592 9.052905 8.381149 7.380236 26 C 8.931508 9.966728 10.302780 9.698637 8.690246 27 C 10.150841 11.123129 11.367467 10.721526 9.768433 28 C 10.383620 11.254703 11.328266 10.592537 9.718884 29 C 9.442472 10.249608 10.209131 9.404636 8.571388 30 C 8.121530 8.986318 9.014990 8.226922 7.325943 31 C 11.740415 12.563319 12.574922 11.821224 10.999294 32 H 4.678237 4.772798 4.967117 4.919572 4.755420 33 H 4.032474 5.125715 6.056068 5.984784 5.062857 34 H 1.079096 2.123119 3.389661 3.841939 3.391139 35 H 3.388476 2.139663 1.084475 2.167184 3.380485 36 H 3.944495 4.864131 4.852876 3.892037 2.678722 37 H 7.254668 8.451344 9.125517 8.748527 7.655332 38 H 8.976641 10.080060 10.554173 10.035350 8.985729 39 H 11.031995 12.028195 12.332372 11.727563 10.764008 40 H 9.855034 10.564350 10.383440 9.518057 8.774151 41 H 7.452879 8.249899 8.165917 7.306619 6.442633 42 H 4.060836 5.011497 5.103495 4.177004 2.931619 43 H 4.391980 5.617628 6.104350 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 C 3.793674 2.425480 0.000000 24 C 3.527810 2.222168 1.392762 0.000000 25 C 4.798735 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398638 6.315927 5.202708 4.255584 2.787500 29 C 6.453188 5.531301 4.952762 3.747542 2.414461 30 C 5.091316 4.150267 3.779560 2.472148 1.397651 31 C 8.775977 7.727994 6.605747 5.683722 4.215656 32 H 6.483439 7.727959 9.833633 9.944387 11.271181 33 H 4.653913 5.333422 6.746645 7.322645 8.772062 34 H 3.866938 4.577234 6.213460 6.551010 7.915330 35 H 5.999179 7.045141 9.116295 8.855938 9.879684 36 H 1.080493 2.085920 4.455651 3.866037 4.915659 37 H 4.836452 3.484153 1.076955 2.223689 2.928876 38 H 6.197174 4.835817 2.706727 2.735117 2.157626 39 H 8.142065 6.862613 5.047644 4.641448 3.395056 40 H 6.930711 6.169789 5.894542 4.613053 3.395227 41 H 4.456350 3.755465 4.047441 2.657422 2.139827 42 H 2.695818 3.897790 6.110151 5.919042 7.109605 43 H 2.833094 3.577467 5.319536 5.504416 6.824476 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404041 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435281 13.668740 13.850002 12.820173 11.500738 33 H 9.647414 10.996067 11.533875 10.819136 9.446559 34 H 8.922540 10.197917 10.571164 9.742765 8.401259 35 H 11.125470 12.142518 12.048427 10.912658 9.775061 36 H 6.239736 7.306051 7.292039 6.200287 4.906159 37 H 2.878883 4.208804 5.252326 5.286710 4.298924 38 H 1.080695 2.125208 3.377272 3.863442 3.396057 39 H 2.142027 1.080061 2.149692 3.398429 3.863347 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306942 9.453771 9.565313 8.549948 7.267190 43 H 7.827237 9.079434 9.443437 8.635690 7.310707 31 32 33 34 35 31 C 0.000000 32 H 15.200546 0.000000 33 H 12.953339 4.152037 0.000000 34 H 11.955324 4.960919 3.559159 0.000000 35 H 13.250323 5.575892 7.023541 4.254336 0.000000 36 H 8.606509 6.628866 5.417395 4.505791 5.822967 37 H 6.583057 10.696669 7.377563 6.956373 10.033164 38 H 4.568980 12.464724 9.390098 8.838488 11.407163 39 H 2.663519 14.570507 11.726207 11.011595 13.108759 40 H 2.667009 13.134238 11.431803 10.255679 11.027672 41 H 4.587230 10.723893 8.990719 7.845984 8.913010 42 H 10.886404 4.573894 3.830071 4.516606 6.137455 43 H 10.818423 5.148610 2.784522 4.423657 7.181918 36 37 38 39 40 36 H 0.000000 37 H 5.529841 0.000000 38 H 6.592713 2.210444 0.000000 39 H 8.304757 4.653396 2.449495 0.000000 40 H 6.521209 6.307557 4.943575 4.288180 0.000000 41 H 4.095044 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083285 8.472461 10.382560 8.888071 43 H 3.386475 6.145416 7.774580 9.896365 9.167190 41 42 43 41 H 0.000000 42 H 6.529695 0.000000 43 H 6.794836 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367606 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5427614882 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5075121860 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000002 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2138 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3164 984. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000529 -0.000000199 -0.000000405 2 9 -0.000000834 0.000001202 0.000000476 3 9 0.000000373 -0.000000248 -0.000000146 4 8 -0.000000678 -0.000000100 -0.000000221 5 1 -0.000001011 0.000000210 -0.000000047 6 7 -0.000001288 -0.000000476 -0.000000413 7 7 -0.000000457 -0.000000494 -0.000000478 8 7 -0.000000627 -0.000000609 -0.000000391 9 7 0.000000315 0.000000135 0.000000013 10 7 0.000001859 0.000000203 0.000000508 11 6 -0.000000856 -0.000000461 -0.000000362 12 6 -0.000001104 -0.000000630 -0.000000577 13 6 -0.000000417 -0.000000578 -0.000000385 14 6 -0.000000201 -0.000000191 -0.000000303 15 6 -0.000000434 0.000000424 -0.000000140 16 6 -0.000000714 0.000000539 0.000000076 17 6 -0.000000499 0.000000914 0.000000275 18 6 0.000000152 0.000001240 0.000000691 19 6 0.000000111 -0.000000695 0.000000166 20 6 0.000000035 0.000000679 -0.000000009 21 6 0.000000104 -0.000000095 -0.000000363 22 6 -0.000000076 -0.000000114 0.000000155 23 6 -0.000000315 -0.000000020 0.000000125 24 6 0.000000157 -0.000000123 0.000000256 25 6 0.000000557 0.000000046 0.000000111 26 6 0.000000464 0.000000036 0.000000049 27 6 0.000000817 -0.000000102 0.000000150 28 6 0.000001240 0.000000139 0.000000280 29 6 0.000001380 0.000000193 0.000000194 30 6 0.000001024 0.000000024 0.000000207 31 6 0.000001562 0.000000197 0.000000547 32 1 -0.000000826 -0.000000495 -0.000000363 33 1 -0.000001343 -0.000000580 -0.000000517 34 1 -0.000000975 0.000000486 0.000000066 35 1 0.000000019 0.000000976 0.000000626 36 1 0.000000357 0.000000014 0.000000038 37 1 -0.000000519 -0.000000135 -0.000000024 38 1 0.000000098 -0.000000073 0.000000012 39 1 0.000000686 0.000000011 0.000000234 40 1 0.000001695 0.000000194 0.000000426 41 1 0.000001094 0.000000098 0.000000230 42 1 0.000000014 -0.000000662 -0.000000322 43 1 -0.000000409 -0.000000878 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000835 RMS 0.000000111 Search for a local minimum. Step number 224 out of a maximum of 236 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 224 DE= -2.50D-11 DEPred=-5.41D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.02516978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57787 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91660 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05708 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 -0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61350 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 -0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00001 -0.00001 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 -0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27068 -0.00000 0.00000 -0.00001 -0.00001 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93216 0.00000 0.00000 0.00001 0.00001 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00001 0.00001 -0.85433 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00001 0.00001 1.24703 D39 -0.07127 0.00000 0.00000 0.00001 0.00001 -0.07126 D40 -3.11462 0.00000 0.00000 0.00001 0.00001 -3.11461 D41 1.94955 0.00000 0.00000 0.00001 0.00001 1.94956 D42 -1.09380 0.00000 0.00000 0.00001 0.00001 -1.09379 D43 -2.20307 0.00000 0.00000 0.00002 0.00002 -2.20305 D44 1.03677 0.00000 0.00000 0.00001 0.00001 1.03679 D45 0.08882 -0.00000 0.00000 -0.00002 -0.00002 0.08880 D46 -3.02923 0.00000 0.00000 -0.00001 -0.00001 -3.02924 D47 -1.97921 -0.00000 0.00000 -0.00002 -0.00002 -1.97923 D48 1.18593 0.00000 0.00000 -0.00001 -0.00001 1.18592 D49 2.20991 -0.00000 0.00000 -0.00002 -0.00002 2.20989 D50 -0.90814 -0.00000 0.00000 -0.00001 -0.00001 -0.90815 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07554 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05185 D56 3.13472 0.00000 0.00000 0.00001 0.00001 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06910 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 -0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10736 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 0.00001 0.00001 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00001 -0.00001 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09395 0.00000 0.00000 0.00001 0.00001 0.09396 D72 -3.10406 0.00000 0.00000 0.00001 0.00001 -3.10405 D73 -3.07080 -0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 0.00001 0.00001 0.01438 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00001 -0.00001 3.13756 D77 -3.12377 0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 -0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05950 -0.00000 0.00000 0.00005 0.00005 -3.05945 D80 0.08187 0.00000 0.00000 0.00005 0.00005 0.08192 D81 0.09462 0.00000 0.00000 0.00006 0.00006 0.09468 D82 -3.04720 0.00000 0.00000 0.00006 0.00006 -3.04715 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01057 D85 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.911304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230132 5.329643 7.763648 2 9 0 -0.202231 7.355379 1.467817 3 9 0 3.056457 10.102778 4.835383 4 8 0 2.796169 5.892588 5.092504 5 1 0 1.848825 5.714513 5.058420 6 7 0 4.823063 6.250505 1.485217 7 7 0 4.793587 8.246660 2.542656 8 7 0 4.713251 7.233135 3.432926 9 7 0 1.924728 7.702226 8.771194 10 7 0 -0.168795 9.200848 15.905125 11 6 0 4.861738 7.604476 1.395118 12 6 0 4.718886 6.055207 2.782106 13 6 0 4.478874 7.502929 4.825530 14 6 0 2.993731 7.285378 5.184843 15 6 0 2.087100 8.056260 4.170724 16 6 0 1.292211 7.347463 3.270833 17 6 0 0.558507 8.047968 2.330445 18 6 0 0.530560 9.442695 2.312230 19 6 0 1.358813 10.109774 3.179703 20 6 0 2.142571 9.441789 4.068048 21 6 0 2.642691 7.810292 6.510546 22 6 0 2.259824 7.094259 7.630109 23 6 0 1.764493 5.490336 9.380833 24 6 0 1.654696 6.828316 9.751695 25 6 0 1.266119 7.316119 11.080964 26 6 0 1.071196 6.442379 12.153581 27 6 0 0.701900 6.923086 13.395566 28 6 0 0.522740 8.296413 13.582277 29 6 0 0.718203 9.178825 12.516141 30 6 0 1.087087 8.688144 11.278252 31 6 0 0.141091 8.796497 14.864421 32 1 0 4.948551 8.130792 0.459495 33 1 0 4.647500 5.110846 3.292992 34 1 0 1.282521 6.268997 3.235264 35 1 0 -0.184772 9.941804 1.667811 36 1 0 2.662111 8.883316 6.635873 37 1 0 1.583586 4.618168 9.986166 38 1 0 1.213258 5.378392 12.028472 39 1 0 0.553332 6.244537 14.222628 40 1 0 0.579243 10.239669 12.664826 41 1 0 1.240736 9.359623 10.446689 42 1 0 4.764487 8.531440 5.012090 43 1 0 5.076228 6.831543 5.439840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046806 0.000000 3 F 5.660420 5.432103 0.000000 4 O 2.787887 4.926309 4.226057 0.000000 5 H 2.758945 4.448786 4.556862 0.964538 0.000000 6 N 6.854923 5.145350 5.402269 4.153182 4.679867 7 N 6.506845 5.187278 3.423360 4.004130 4.627360 8 N 5.342687 5.295145 3.598153 2.868182 3.626759 9 N 2.595683 7.614694 4.747006 4.191295 4.212061 10 N 9.328705 14.554819 11.565246 11.689670 11.570495 11 C 7.256609 5.070613 4.619088 4.568128 5.105819 12 C 5.615701 5.256919 4.833472 3.010187 3.678985 13 C 4.290984 5.762704 2.963542 2.344349 3.189017 14 C 3.325390 4.902586 2.839683 1.409759 1.947925 15 C 4.512648 3.610814 2.360013 2.456406 2.515662 16 C 5.013649 2.341855 3.626588 2.774353 2.484313 17 C 6.301056 1.342583 4.091052 4.157134 3.814679 18 C 7.037307 2.367890 3.630725 5.046401 4.814428 19 C 6.679925 3.599181 2.371354 4.848655 4.804998 20 C 5.529454 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807722 2.869297 2.389976 2.670428 22 C 1.769911 6.641065 4.182858 2.858517 2.947238 23 C 1.690541 8.364341 6.603401 4.428987 4.329044 24 C 2.555284 8.505798 6.071009 4.887392 4.827533 25 C 3.984971 9.724720 7.069516 6.342644 6.259051 26 C 4.674701 10.800034 8.419964 7.289486 7.174665 27 C 6.049220 11.969775 9.430329 8.624890 8.502005 28 C 6.750804 12.172562 9.283902 9.111701 9.004491 29 C 6.299866 11.235551 8.081779 8.380195 8.300444 30 C 4.993849 9.984149 6.884052 6.999969 6.936068 31 C 8.173380 13.478267 10.525556 10.534348 10.419820 32 H 8.281719 5.305519 5.159180 5.577371 6.049530 33 H 5.087072 5.647042 5.461664 2.697553 3.363589 34 H 4.720870 2.551192 4.517201 2.425316 1.987976 35 H 8.016421 2.594204 4.534863 6.083640 5.788068 36 H 3.753275 6.103101 2.210058 3.368147 3.631957 37 H 2.421530 9.123800 7.666868 5.200234 5.055196 38 H 4.384648 10.836951 8.801007 7.132857 7.007036 39 H 6.735512 12.825367 10.453326 9.408153 9.270488 40 H 7.131293 11.588910 8.213130 9.008437 8.941269 41 H 4.941493 9.312319 5.944399 6.565592 6.533762 42 H 4.923974 6.213958 2.327594 3.293065 4.054418 43 H 3.969388 6.626726 3.891763 2.490169 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974541 6.879058 6.040945 0.000000 10 N 15.542102 14.286053 13.537431 7.584305 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440045 12 C 1.315643 2.205762 1.345776 6.810959 14.352635 13 C 3.583954 2.421506 1.437730 4.704429 12.134298 14 C 4.254956 3.338367 2.455339 3.765428 11.339976 15 C 4.237711 3.164163 2.849307 4.616928 12.003971 16 C 4.105929 3.687605 3.426786 5.547964 12.852817 17 C 4.704436 4.245045 4.375078 6.593129 13.642949 18 C 5.412911 4.433620 4.861380 6.833092 13.613022 19 C 5.455846 3.959127 4.426220 6.114027 12.848974 20 C 4.903096 3.283754 3.448178 5.019275 12.063037 21 C 5.695690 4.534415 3.753941 2.374380 9.904354 22 C 6.711320 5.799152 4.863634 1.335660 8.877601 23 C 8.501380 7.970784 6.863681 2.299955 7.750606 24 C 8.871701 7.989654 7.031748 1.340902 6.842422 25 C 10.289107 9.285022 8.389403 2.432669 5.374358 26 C 11.310496 10.463341 9.483653 3.708945 4.818798 27 C 12.621123 11.673877 10.744359 4.846357 3.499171 28 C 13.000668 11.837054 11.031784 5.046300 2.586861 29 C 12.128735 10.814253 10.111919 4.202460 3.503208 30 C 10.761186 9.499668 8.764431 2.821173 4.821625 31 C 14.401598 13.182334 12.410794 6.442531 1.158704 32 H 2.145537 2.092127 3.114874 8.855027 16.306432 33 H 2.144224 3.227642 2.127913 6.643752 14.106407 34 H 3.949486 4.088819 3.569109 5.754398 13.085391 35 H 6.223940 5.331315 5.868828 7.741043 14.256591 36 H 6.175003 4.658642 4.145979 2.549178 9.697108 37 H 9.242557 8.881210 7.718666 3.332259 7.688035 38 H 11.178170 10.536907 9.464324 4.064019 5.616910 39 H 13.433997 12.586103 11.606029 5.807212 3.477361 40 H 12.605836 11.144106 10.552594 4.838318 3.483999 41 H 10.139411 8.737000 8.110067 2.453996 5.639727 42 H 4.200587 2.485971 2.044989 4.783585 11.976794 43 H 4.005090 3.236683 2.078637 4.667757 11.943453 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237132 3.203534 1.543401 0.000000 15 C 3.950534 3.585913 2.540773 1.563545 0.000000 16 C 4.040531 3.694710 3.549095 2.561729 1.394291 17 C 4.425982 4.635067 4.678866 3.828765 2.392340 18 C 4.793667 5.407211 5.066414 4.355815 2.792672 19 C 4.661732 5.280879 4.386247 3.830242 2.393626 20 C 4.232511 4.445221 3.129100 2.573288 1.390436 21 C 5.579797 4.614344 2.511039 1.468418 2.417426 22 C 6.775352 5.534415 3.599564 2.560171 3.594805 23 C 8.822367 7.251945 5.671788 4.726472 5.816637 24 C 8.984426 7.652590 5.718233 4.781010 5.730798 25 C 10.335726 9.076482 7.034710 6.144089 6.998087 26 C 11.465740 10.063801 8.150912 7.278056 8.207477 27 C 12.719249 11.381341 9.383350 8.532275 9.396838 28 C 12.955019 11.801455 9.641641 8.811634 9.543700 29 C 11.971825 10.977882 8.723346 7.906396 8.531120 30 C 10.634786 9.607644 7.385565 6.537024 7.205293 31 C 14.322274 13.208074 11.012221 10.203689 10.894496 32 H 1.077003 3.123351 4.435884 5.183141 4.686862 33 H 3.141021 1.076066 2.845904 3.323047 4.000191 34 H 4.240334 3.472703 3.777328 2.786059 2.171806 35 H 5.568189 6.355560 6.137498 5.434057 3.870562 36 H 5.825745 5.203849 2.912634 2.183773 2.663009 37 H 9.668010 7.987094 6.583062 5.670558 6.774464 38 H 11.460151 9.911750 8.189034 7.324066 8.347381 39 H 13.599882 12.176749 10.261524 9.419154 10.328385 40 H 12.340597 11.502805 9.173409 8.396888 8.898914 41 H 9.905712 9.042264 6.747613 5.921361 6.465510 42 H 3.735132 3.332663 1.083611 2.172116 2.846417 43 H 4.123495 2.791763 1.088563 2.146575 3.470659 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372408 0.000000 20 C 2.396845 2.733360 2.383584 1.360014 0.000000 21 C 3.540303 4.676917 4.975107 4.246231 2.979547 22 C 4.472547 5.647166 6.065092 5.450804 4.267660 23 C 6.403442 7.596305 8.192000 7.743242 6.631938 24 C 6.511719 7.600272 7.965192 7.351639 6.274719 25 C 7.810237 8.809534 9.052848 8.381111 7.380218 26 C 8.931474 9.966683 10.302736 9.698608 8.690233 27 C 10.150802 11.123076 11.367414 10.721491 9.768417 28 C 10.383567 11.254631 11.328194 10.592490 9.718863 29 C 9.442409 10.249524 10.209046 9.404580 8.571362 30 C 8.121469 8.986238 9.014910 8.226869 7.325917 31 C 11.740360 12.563243 12.574845 11.821175 10.999272 32 H 4.678252 4.772818 4.967127 4.919564 4.755406 33 H 4.032482 5.125724 6.056072 5.984778 5.062850 34 H 1.079096 2.123119 3.389660 3.841936 3.391140 35 H 3.388475 2.139664 1.084475 2.167183 3.380484 36 H 3.944485 4.864120 4.852864 3.892029 2.678719 37 H 7.254629 8.451295 9.125471 8.748497 7.655319 38 H 8.976620 10.080033 10.554145 10.035331 8.985720 39 H 11.031962 12.028150 12.332327 11.727534 10.763995 40 H 9.854962 10.564252 10.383341 9.517992 8.774121 41 H 7.452808 8.249806 8.165823 7.306556 6.442602 42 H 4.060847 5.011509 5.103505 4.177008 2.931620 43 H 4.391987 5.617635 6.104355 5.447402 4.159512 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793676 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798737 3.597925 2.544072 1.468298 0.000000 26 C 6.015366 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398641 6.315927 5.202706 4.255584 2.787500 29 C 6.453193 5.531303 4.952760 3.747542 2.414460 30 C 5.091321 4.150268 3.779558 2.472148 1.397651 31 C 8.775980 7.727995 6.605745 5.683723 4.215656 32 H 6.483434 7.727959 9.833641 9.944390 11.271183 33 H 4.653914 5.333433 6.746669 7.322665 8.772084 34 H 3.866927 4.577209 6.213423 6.550971 7.915285 35 H 5.999164 7.045108 9.116243 8.855880 9.879612 36 H 1.080493 2.085921 4.455653 3.866039 4.915662 37 H 4.836455 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930718 6.169791 5.894539 4.613053 3.395227 41 H 4.456358 3.755467 4.047438 2.657423 2.139827 42 H 2.695819 3.897800 6.110171 5.919061 7.109627 43 H 2.833101 3.577489 5.319572 5.504451 6.824515 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435283 13.668742 13.850005 12.820176 11.500741 33 H 9.647433 10.996089 11.533901 10.819163 9.446585 34 H 8.922505 10.197877 10.571110 9.742701 8.401198 35 H 11.125412 12.142449 12.048335 10.912550 9.774961 36 H 6.239735 7.306051 7.292044 6.200295 4.906167 37 H 2.878885 4.208804 5.252323 5.286706 4.298919 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398430 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306952 9.453786 9.565341 8.549987 7.267228 43 H 7.827263 9.079465 9.443483 8.635748 7.310764 31 32 33 34 35 31 C 0.000000 32 H 15.200549 0.000000 33 H 12.953367 4.152037 0.000000 34 H 11.955267 4.960942 3.559176 0.000000 35 H 13.250223 5.575911 7.023547 4.254335 0.000000 36 H 8.606514 6.628856 5.417394 4.505782 5.822952 37 H 6.583054 10.696680 7.377593 6.956332 10.033106 38 H 4.568981 12.464723 9.390112 8.838466 11.407125 39 H 2.663520 14.570508 11.726227 11.011561 13.108699 40 H 2.667009 13.134242 11.431833 10.255607 11.027546 41 H 4.587230 10.723896 8.990747 7.845914 8.912895 42 H 10.886434 4.573895 3.830071 4.516619 6.137466 43 H 10.818472 5.148610 2.784521 4.423666 7.181925 36 37 38 39 40 36 H 0.000000 37 H 5.529844 0.000000 38 H 6.592708 2.210452 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521220 6.307551 4.943575 4.288181 0.000000 41 H 4.095058 4.776089 4.284039 4.943076 2.476325 42 H 2.679640 7.083308 8.472458 10.382569 8.888120 43 H 3.386477 6.145458 7.774590 9.896389 9.167258 41 42 43 41 H 0.000000 42 H 6.529745 0.000000 43 H 6.794904 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367590 0.0584598 0.0557289 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5433824612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5081331625 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000027 0.000016 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1950 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1934. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2479 2403. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000542 -0.000000073 -0.000000119 2 9 -0.000000939 0.000001041 0.000000302 3 9 0.000000591 -0.000000088 0.000000145 4 8 -0.000000882 -0.000000110 -0.000000197 5 1 -0.000000754 0.000000234 -0.000000052 6 7 -0.000001229 -0.000000529 -0.000000494 7 7 -0.000000503 -0.000000551 -0.000000395 8 7 -0.000000587 -0.000000566 -0.000000410 9 7 0.000000344 -0.000000059 0.000000139 10 7 0.000001903 0.000000185 0.000000499 11 6 -0.000000812 -0.000000505 -0.000000421 12 6 -0.000001160 -0.000000583 -0.000000524 13 6 -0.000000356 -0.000000645 -0.000000285 14 6 -0.000000507 -0.000000047 -0.000000320 15 6 -0.000000235 0.000000043 0.000000081 16 6 -0.000000556 0.000000557 0.000000171 17 6 -0.000000526 0.000000920 0.000000327 18 6 -0.000000185 0.000000761 0.000000306 19 6 0.000000249 0.000000467 0.000000283 20 6 0.000000010 0.000000089 0.000000070 21 6 -0.000000008 -0.000000127 0.000000114 22 6 -0.000000127 -0.000000038 -0.000000211 23 6 -0.000000333 -0.000000056 -0.000000059 24 6 0.000000179 0.000000058 -0.000000043 25 6 0.000000545 -0.000000011 0.000000148 26 6 0.000000436 0.000000030 0.000000055 27 6 0.000000755 0.000000084 0.000000202 28 6 0.000001250 0.000000102 0.000000317 29 6 0.000001358 0.000000113 0.000000371 30 6 0.000001032 0.000000043 0.000000230 31 6 0.000001614 0.000000107 0.000000283 32 1 -0.000000810 -0.000000474 -0.000000395 33 1 -0.000001321 -0.000000519 -0.000000540 34 1 -0.000000979 0.000000529 0.000000043 35 1 -0.000000050 0.000001045 0.000000485 36 1 0.000000379 -0.000000161 0.000000016 37 1 -0.000000407 0.000000007 -0.000000104 38 1 0.000000086 -0.000000001 0.000000014 39 1 0.000000700 0.000000070 0.000000151 40 1 0.000001744 0.000000120 0.000000413 41 1 0.000001125 0.000000074 0.000000250 42 1 -0.000000005 -0.000000718 -0.000000353 43 1 -0.000000485 -0.000000818 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 225 out of a maximum of 236 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 225 DE= 2.91D-11 DEPred=-1.91D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.00186156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91660 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63640 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94267 A23 1.95929 0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00001 0.00001 1.84492 A27 2.09273 0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 -0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 -0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 -0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 -0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 0.00000 0.00000 0.00001 0.00001 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86442 D6 -0.79349 -0.00000 0.00000 -0.00001 -0.00001 -0.79350 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14080 -0.00000 0.00000 -0.00001 -0.00001 -3.14081 D30 1.21063 0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00001 -0.00001 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85433 -0.00000 0.00000 -0.00001 -0.00001 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24703 -0.00000 0.00000 -0.00001 -0.00001 1.24702 D39 -0.07126 -0.00000 0.00000 -0.00001 -0.00001 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00001 -0.00001 -3.11461 D41 1.94956 -0.00000 0.00000 -0.00001 -0.00001 1.94955 D42 -1.09379 0.00000 0.00000 -0.00001 -0.00001 -1.09379 D43 -2.20305 -0.00000 0.00000 -0.00001 -0.00001 -2.20307 D44 1.03679 -0.00000 0.00000 -0.00001 -0.00001 1.03678 D45 0.08880 -0.00000 0.00000 0.00001 0.00001 0.08882 D46 -3.02924 -0.00000 0.00000 0.00001 0.00001 -3.02923 D47 -1.97923 0.00000 0.00000 0.00002 0.00002 -1.97921 D48 1.18592 -0.00000 0.00000 0.00001 0.00001 1.18593 D49 2.20989 0.00000 0.00000 0.00002 0.00002 2.20991 D50 -0.90815 -0.00000 0.00000 0.00001 0.00001 -0.90814 D51 -3.07554 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05185 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06910 D61 0.07364 0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00001 -0.00001 -2.96394 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00001 -0.00001 0.09396 D72 -3.10405 -0.00000 0.00000 -0.00001 -0.00001 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01438 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00001 0.00001 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00008 -0.00008 -3.05953 D80 0.08192 -0.00000 0.00000 -0.00008 -0.00008 0.08184 D81 0.09468 -0.00000 0.00000 -0.00009 -0.00009 0.09459 D82 -3.04715 -0.00000 0.00000 -0.00009 -0.00009 -3.04723 D83 -3.13843 -0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 0.00001 0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.066478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230138 5.329648 7.763650 2 9 0 -0.202188 7.355338 1.467755 3 9 0 3.056390 10.102790 4.835385 4 8 0 2.796158 5.892596 5.092506 5 1 0 1.848816 5.714510 5.058415 6 7 0 4.823097 6.250515 1.485243 7 7 0 4.793582 8.246675 2.542670 8 7 0 4.713246 7.233154 3.432945 9 7 0 1.924698 7.702227 8.771193 10 7 0 -0.168739 9.200844 15.905149 11 6 0 4.861758 7.604485 1.395137 12 6 0 4.718904 6.055222 2.782132 13 6 0 4.478848 7.502954 4.825545 14 6 0 2.993702 7.285389 5.184841 15 6 0 2.087078 8.056256 4.170708 16 6 0 1.292218 7.347446 3.270801 17 6 0 0.558522 8.047940 2.330398 18 6 0 0.530556 9.442666 2.312180 19 6 0 1.358781 10.109758 3.179669 20 6 0 2.142529 9.441786 4.068032 21 6 0 2.642647 7.810301 6.510542 22 6 0 2.259797 7.094264 7.630107 23 6 0 1.764506 5.490336 9.380838 24 6 0 1.654688 6.828315 9.751698 25 6 0 1.266119 7.316116 11.080970 26 6 0 1.071128 6.442368 12.153569 27 6 0 0.701845 6.923076 13.395558 28 6 0 0.522767 8.296409 13.582292 29 6 0 0.718297 9.178829 12.516174 30 6 0 1.087166 8.688148 11.278281 31 6 0 0.141134 8.796493 14.864441 32 1 0 4.948578 8.130797 0.459513 33 1 0 4.647522 5.110864 3.293023 34 1 0 1.282545 6.268980 3.235233 35 1 0 -0.184767 9.941763 1.667742 36 1 0 2.662048 8.883326 6.635866 37 1 0 1.583630 4.618165 9.986176 38 1 0 1.213121 5.378374 12.028442 39 1 0 0.553224 6.244520 14.222605 40 1 0 0.579400 10.239679 12.664877 41 1 0 1.240866 9.359633 10.446733 42 1 0 4.764446 8.531469 5.012102 43 1 0 5.076202 6.831579 5.439867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046838 0.000000 3 F 5.660416 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758954 4.448794 4.556860 0.964538 0.000000 6 N 6.854913 5.145331 5.402289 4.153183 4.679872 7 N 6.506837 5.187258 3.423381 4.004129 4.627362 8 N 5.342674 5.295129 3.598168 2.868181 3.626761 9 N 2.595683 7.614735 4.747000 4.191294 4.212066 10 N 9.328707 14.554909 11.565234 11.689670 11.570510 11 C 7.256602 5.070591 4.619111 4.568129 5.105823 12 C 5.615687 5.256903 4.833488 3.010187 3.678988 13 C 4.290970 5.762694 2.963550 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409760 1.947925 15 C 4.512659 3.610814 2.360013 2.456406 2.515664 16 C 5.013671 2.341855 3.626588 2.774353 2.484320 17 C 6.301082 1.342583 4.091053 4.157134 3.814686 18 C 7.037331 2.367890 3.630725 5.046401 4.814433 19 C 6.679940 3.599180 2.371354 4.848654 4.805000 20 C 5.529462 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807734 2.869292 2.389975 2.670427 22 C 1.769911 6.641093 4.182853 2.858515 2.947241 23 C 1.690541 8.364389 6.603396 4.428985 4.329054 24 C 2.555285 8.505848 6.071003 4.887392 4.827541 25 C 3.984971 9.724781 7.069508 6.342644 6.259061 26 C 4.674702 10.800068 8.419962 7.289485 7.174663 27 C 6.049221 11.969821 9.430324 8.624889 8.502007 28 C 6.750806 12.172641 9.283891 9.111701 9.004504 29 C 6.299869 11.235657 8.081764 8.380196 8.300467 30 C 4.993850 9.984250 6.884037 6.999970 6.936092 31 C 8.173382 13.478352 10.525544 10.534348 10.419834 32 H 8.281713 5.305495 5.159204 5.577372 6.049535 33 H 5.087055 5.647031 5.461676 2.697554 3.363593 34 H 4.720893 2.551193 4.517201 2.425314 1.987986 35 H 8.016450 2.594204 4.534864 6.083640 5.788073 36 H 3.753275 6.103111 2.210052 3.368147 3.631955 37 H 2.421529 9.123856 7.666862 5.200231 5.055208 38 H 4.384649 10.836955 8.801012 7.132856 7.007023 39 H 6.735513 12.825395 10.453324 9.408152 9.270483 40 H 7.131295 11.589040 8.213109 9.008438 8.941300 41 H 4.941495 9.312446 5.944378 6.565594 6.533797 42 H 4.923962 6.213947 2.327602 3.293065 4.054418 43 H 3.969363 6.626718 3.891768 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351395 0.000000 9 N 7.974538 6.879057 6.040937 0.000000 10 N 15.542090 14.286039 13.537410 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440036 12 C 1.315643 2.205761 1.345776 6.810952 14.352616 13 C 3.583954 2.421506 1.437730 4.704417 12.134271 14 C 4.254959 3.338369 2.455341 3.765428 11.339974 15 C 4.237714 3.164164 2.849307 4.616944 12.003996 16 C 4.105921 3.687593 3.426775 5.547992 12.852869 17 C 4.704426 4.245031 4.375067 6.593163 13.643019 18 C 5.412907 4.433612 4.861373 6.833127 13.613094 19 C 5.455852 3.959129 4.426221 6.114051 12.849020 20 C 4.903106 3.283763 3.448184 5.019287 12.063058 21 C 5.695693 4.534418 3.753941 2.374379 9.904351 22 C 6.711317 5.799149 4.863628 1.335660 8.877600 23 C 8.501368 7.970774 6.863666 2.299955 7.750610 24 C 8.871694 7.989648 7.031736 1.340902 6.842422 25 C 10.289100 9.285015 8.389389 2.432669 5.374358 26 C 11.310493 10.463344 9.483651 3.708947 4.818798 27 C 12.621119 11.673876 10.744354 4.846359 3.499171 28 C 13.000658 11.837043 11.031767 5.046299 2.586861 29 C 12.128720 10.814233 10.111890 4.202456 3.503208 30 C 10.761172 9.499648 8.764403 2.821168 4.821625 31 C 14.401587 13.182321 12.410775 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855030 16.306429 33 H 2.144224 3.227642 2.127913 6.643741 14.106384 34 H 3.949470 4.088802 3.569093 5.754425 13.085443 35 H 6.223932 5.331302 5.868819 7.741085 14.256682 36 H 6.175010 4.658649 4.145984 2.549177 9.697102 37 H 9.242541 8.881197 7.718646 3.332259 7.688042 38 H 11.178175 10.536922 9.464336 4.064025 5.616909 39 H 13.433996 12.586109 11.606030 5.807214 3.477360 40 H 12.605817 11.144078 10.552556 4.838312 3.484000 41 H 10.139393 8.736971 8.110028 2.453987 5.639726 42 H 4.200586 2.485970 2.044989 4.783574 11.976764 43 H 4.005090 3.236683 2.078638 4.667734 11.943407 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237135 3.203536 1.543401 0.000000 15 C 3.950537 3.585915 2.540771 1.563544 0.000000 16 C 4.040520 3.694701 3.549088 2.561728 1.394290 17 C 4.425969 4.635058 4.678859 3.828764 2.392340 18 C 4.793661 5.407207 5.066409 4.355814 2.792673 19 C 4.661737 5.280882 4.386245 3.830240 2.393626 20 C 4.232522 4.445229 3.129102 2.573287 1.390436 21 C 5.579801 4.614345 2.511038 1.468419 2.417431 22 C 6.775351 5.534409 3.599554 2.560170 3.594816 23 C 8.822359 7.251930 5.671771 4.726471 5.816653 24 C 8.984423 7.652578 5.718217 4.781010 5.730816 25 C 10.335721 9.076469 7.034691 6.144089 6.998107 26 C 11.465742 10.063796 8.150910 7.278059 8.207488 27 C 12.719249 11.381333 9.383344 8.532277 9.396852 28 C 12.955013 11.801438 9.641617 8.811633 9.543724 29 C 11.971813 10.977858 8.723307 7.906392 8.531151 30 C 10.634774 9.607621 7.385527 6.537020 7.205325 31 C 14.322266 13.208055 11.012195 10.203687 10.894520 32 H 1.077003 3.123351 4.435884 5.183144 4.686865 33 H 3.141021 1.076066 2.845904 3.323050 4.000193 34 H 4.240317 3.472687 3.777318 2.786057 2.171806 35 H 5.568177 6.355553 6.137492 5.434057 3.870563 36 H 5.825753 5.203854 2.912637 2.183774 2.663014 37 H 9.667998 7.987073 6.583040 5.670556 6.774481 38 H 11.460161 9.911755 8.189050 7.324073 8.347385 39 H 13.599886 12.176746 10.261527 9.419157 10.328395 40 H 12.340579 11.502775 9.173358 8.396882 8.898952 41 H 9.905695 9.042233 6.747558 5.921353 6.465551 42 H 3.735131 3.332663 1.083611 2.172116 2.846414 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540313 4.676928 4.975117 4.246237 2.979550 22 C 4.472568 5.647190 6.065115 5.450820 4.267668 23 C 6.403473 7.596344 8.192037 7.743266 6.631951 24 C 6.511752 7.600313 7.965233 7.351666 6.274734 25 C 7.810276 8.809584 9.052898 8.381145 7.380235 26 C 8.931496 9.966711 10.302764 9.698628 8.690243 27 C 10.150829 11.123112 11.367451 10.721516 9.768429 28 C 10.383614 11.254694 11.328257 10.592532 9.718882 29 C 9.442472 10.249609 10.209132 9.404637 8.571388 30 C 8.121531 8.986320 9.014993 8.226924 7.325944 31 C 11.740409 12.563311 12.574913 11.821219 10.999292 32 H 4.678242 4.772805 4.967121 4.919570 4.755419 33 H 4.032476 5.125718 6.056069 5.984781 5.062856 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944493 4.864129 4.852874 3.892036 2.678722 37 H 7.254665 8.451340 9.125513 8.748525 7.655333 38 H 8.976624 10.080037 10.554152 10.035337 8.985724 39 H 11.031980 12.028173 12.332351 11.727550 10.764003 40 H 9.855039 10.564356 10.383447 9.518062 8.774153 41 H 7.452887 8.249911 8.165929 7.306628 6.442637 42 H 4.060838 5.011500 5.103497 4.177004 2.931619 43 H 4.391982 5.617629 6.104351 5.447400 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222169 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015370 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767573 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091314 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605749 5.683723 4.215656 32 H 6.483439 7.727960 9.833636 9.944389 11.271183 33 H 4.653913 5.333424 6.746649 7.322649 8.772066 34 H 3.866936 4.577230 6.213455 6.551004 7.915324 35 H 5.999176 7.045136 9.116289 8.855930 9.879674 36 H 1.080493 2.085920 4.455652 3.866038 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197180 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930708 6.169787 5.894544 4.613053 3.395227 41 H 4.456346 3.755462 4.047443 2.657422 2.139827 42 H 2.695818 3.897792 6.110155 5.919046 7.109609 43 H 2.833095 3.577470 5.319541 5.504422 6.824482 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435287 13.668745 13.850003 12.820169 11.500735 33 H 9.647424 10.996076 11.533880 10.819135 9.446558 34 H 8.922526 10.197904 10.571157 9.742764 8.401260 35 H 11.125449 12.142497 12.048415 10.912657 9.775062 36 H 6.239739 7.306053 7.292039 6.200284 4.906156 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863347 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453782 9.565316 8.549942 7.267183 43 H 7.827253 9.079448 9.443442 8.635685 7.310700 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953344 4.152037 0.000000 34 H 11.955317 4.960926 3.559163 0.000000 35 H 13.250310 5.575899 7.023542 4.254336 0.000000 36 H 8.606508 6.628866 5.417396 4.505789 5.822964 37 H 6.583061 10.696671 7.377567 6.956369 10.033159 38 H 4.568980 12.464734 9.390113 8.838468 11.407135 39 H 2.663520 14.570514 11.726220 11.011578 13.108731 40 H 2.667009 13.134231 11.431799 10.255684 11.027679 41 H 4.587230 10.723886 8.990713 7.845992 8.913023 42 H 10.886406 4.573894 3.830071 4.516608 6.137457 43 H 10.818428 5.148610 2.784522 4.423658 7.181919 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210440 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521203 6.307562 4.943575 4.288181 0.000000 41 H 4.095037 4.776099 4.284040 4.943075 2.476325 42 H 2.679644 7.083287 8.472482 10.382577 8.888057 43 H 3.386476 6.145420 7.774607 9.896386 9.167178 41 42 43 41 H 0.000000 42 H 6.529677 0.000000 43 H 6.794819 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367602 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5426314871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5073821897 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000053 -0.000031 0.000015 Rot= 1.000000 0.000001 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3304 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2124 382. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000609 -0.000000042 -0.000000237 2 9 -0.000000924 0.000001081 0.000000349 3 9 0.000000417 -0.000000174 -0.000000018 4 8 -0.000000832 0.000000016 -0.000000221 5 1 -0.000000937 0.000000184 -0.000000092 6 7 -0.000001298 -0.000000456 -0.000000520 7 7 -0.000000395 -0.000000568 -0.000000308 8 7 -0.000000747 -0.000000565 -0.000000421 9 7 0.000000246 -0.000000005 0.000000011 10 7 0.000001875 0.000000161 0.000000405 11 6 -0.000000872 -0.000000583 -0.000000391 12 6 -0.000001030 -0.000000496 -0.000000459 13 6 -0.000000310 -0.000000539 -0.000000382 14 6 -0.000000284 -0.000000378 -0.000000029 15 6 -0.000000295 0.000000353 0.000000030 16 6 -0.000000707 0.000000377 0.000000091 17 6 -0.000000530 0.000000666 0.000000263 18 6 -0.000000076 0.000000918 0.000000381 19 6 0.000000272 0.000000411 0.000000384 20 6 0.000000186 0.000000315 0.000000051 21 6 0.000000036 -0.000000091 -0.000000093 22 6 0.000000084 -0.000000160 0.000000038 23 6 -0.000000256 -0.000000054 -0.000000048 24 6 0.000000259 0.000000020 0.000000009 25 6 0.000000556 0.000000075 0.000000112 26 6 0.000000446 0.000000014 0.000000144 27 6 0.000000825 0.000000001 0.000000176 28 6 0.000001257 0.000000091 0.000000245 29 6 0.000001365 0.000000112 0.000000245 30 6 0.000000999 0.000000084 0.000000233 31 6 0.000001588 0.000000192 0.000000527 32 1 -0.000000834 -0.000000481 -0.000000386 33 1 -0.000001350 -0.000000588 -0.000000537 34 1 -0.000000980 0.000000509 0.000000056 35 1 -0.000000105 0.000001091 0.000000492 36 1 0.000000360 -0.000000152 -0.000000016 37 1 -0.000000514 -0.000000036 -0.000000086 38 1 0.000000096 -0.000000037 0.000000005 39 1 0.000000700 0.000000050 0.000000174 40 1 0.000001696 0.000000154 0.000000412 41 1 0.000001074 0.000000059 0.000000263 42 1 0.000000023 -0.000000700 -0.000000339 43 1 -0.000000474 -0.000000829 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000039 Search for a local minimum. Step number 226 out of a maximum of 236 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 226 DE= 9.09D-13 DEPred=-2.07D-11 R=-4.40D-02 Trust test=-4.40D-02 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.80229991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46513 0.53487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 -0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 -0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 -0.00000 0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 0.00000 1.82271 R6 2.66406 -0.00000 -0.00000 0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 -0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 -0.00000 -0.00000 0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 -0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 -0.00000 -0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 -0.00000 0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 -0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 0.00000 0.00000 -0.00000 0.00000 2.03347 R18 2.91661 -0.00000 -0.00000 0.00000 -0.00000 2.91661 R19 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 -0.00000 0.00000 2.95467 R22 2.77491 -0.00000 -0.00000 0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 -0.00000 0.00000 2.62754 R25 2.61395 -0.00000 -0.00000 0.00000 -0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63640 0.00000 0.00000 -0.00000 0.00000 2.63641 R28 2.59348 0.00000 -0.00000 0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 -0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 0.00000 2.04184 R33 2.63194 0.00000 -0.00000 0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 -0.00000 0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 -0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 -0.00000 0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 0.00000 0.00000 -0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 -0.00000 0.00000 2.04054 A1 1.55282 -0.00000 -0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A3 1.78824 -0.00000 -0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 -0.00000 0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 -0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 -0.00000 0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 -0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 -0.00000 0.00000 -0.00000 2.15001 A11 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 -0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 -0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 -0.00000 -0.00000 0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 0.00000 1.87749 A17 1.91923 0.00000 -0.00000 0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 -0.00000 -0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 0.00000 1.83264 A22 1.94267 -0.00000 -0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 -0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 0.00000 1.97124 A26 1.84492 -0.00000 -0.00000 0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 -0.00000 0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 -0.00000 0.00000 2.13466 A32 2.07026 0.00000 -0.00000 0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 0.00000 2.06703 A34 2.08976 0.00000 -0.00000 0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 -0.00000 0.00000 2.05509 A37 2.07267 -0.00000 -0.00000 0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 -0.00000 0.00000 -0.00000 2.15313 A39 2.11990 0.00000 -0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 -0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 0.00000 2.11239 A42 2.11142 -0.00000 -0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 0.00000 2.22931 A44 2.04364 -0.00000 -0.00000 0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 -0.00000 -0.00000 0.00000 -0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 -0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 -0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 0.00000 -0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 -0.00000 0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 -0.00000 0.00000 2.08039 A57 2.08023 0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 -0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 -0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 -0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 -0.00000 0.00000 -0.00000 2.09037 A68 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 -0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 0.00000 2.07546 A72 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D2 3.08637 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D4 3.13000 -0.00000 -0.00001 0.00000 -0.00001 3.13000 D5 -2.86442 0.00000 0.00000 -0.00000 0.00000 -2.86441 D6 -0.79350 0.00000 0.00000 -0.00000 0.00000 -0.79349 D7 1.27067 -0.00000 -0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 -0.00000 0.00000 -0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 -0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 -0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 -0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 0.00000 0.00000 -0.00000 0.00000 -3.12481 D18 3.01583 -0.00000 -0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 -0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 -0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 0.00000 -0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 -0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 -0.00000 0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 -0.00000 -0.00000 0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 -0.00000 0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 -0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 -0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 -0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00001 -0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 0.00000 -1.09379 D43 -2.20307 0.00000 0.00001 -0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 0.00000 1.03678 D45 0.08882 0.00000 -0.00001 0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 -0.00000 0.00000 -0.00000 -3.02923 D47 -1.97921 -0.00000 -0.00001 0.00000 -0.00001 -1.97921 D48 1.18593 0.00000 -0.00001 0.00000 -0.00000 1.18593 D49 2.20991 0.00000 -0.00001 0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 -0.00000 0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 -0.00000 0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 -0.00000 0.00000 -0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 0.00000 -0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 -0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 0.00000 0.00000 -0.00000 0.00000 0.09031 D59 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 D60 -0.06910 -0.00000 -0.00000 0.00000 -0.00000 -0.06910 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D63 -3.10282 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 0.00000 0.00000 -0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 -0.00000 0.00000 0.10737 D66 -2.96394 0.00000 0.00000 -0.00000 0.00000 -2.96393 D67 -0.04636 0.00000 -0.00000 0.00000 0.00000 -0.04636 D68 3.02144 -0.00000 -0.00000 0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 -0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 -0.00000 0.00000 -0.00000 -0.05169 D71 0.09396 0.00000 0.00000 -0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00001 -0.00000 0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 -0.00000 0.00000 -0.00000 3.13756 D77 -3.12377 0.00000 0.00001 -0.00000 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05953 0.00000 0.00004 0.00000 0.00004 -3.05948 D80 0.08184 0.00000 0.00004 0.00000 0.00004 0.08188 D81 0.09459 0.00000 0.00005 0.00000 0.00005 0.09464 D82 -3.04723 0.00000 0.00005 0.00000 0.00005 -3.04719 D83 -3.13843 0.00000 0.00000 -0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 -0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 -0.00000 0.00000 0.00339 D86 -3.13081 -0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D88 -0.00180 -0.00000 -0.00000 0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 -0.00000 0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 -0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 -0.00000 0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 -0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 -0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D97 3.13786 0.00000 -0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 -0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.591016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230129 5.329646 7.763648 2 9 0 -0.202198 7.355360 1.467770 3 9 0 3.056415 10.102786 4.835387 4 8 0 2.796155 5.892594 5.092504 5 1 0 1.848812 5.714514 5.058414 6 7 0 4.823083 6.250507 1.485236 7 7 0 4.793586 8.246666 2.542668 8 7 0 4.713247 7.233144 3.432941 9 7 0 1.924706 7.702227 8.771194 10 7 0 -0.168755 9.200843 15.905144 11 6 0 4.861752 7.604477 1.395133 12 6 0 4.718895 6.055213 2.782125 13 6 0 4.478855 7.502942 4.825541 14 6 0 2.993709 7.285385 5.184842 15 6 0 2.087086 8.056259 4.170712 16 6 0 1.292216 7.347456 3.270809 17 6 0 0.558522 8.047956 2.330409 18 6 0 0.530565 9.442682 2.312193 19 6 0 1.358799 10.109767 3.179679 20 6 0 2.142547 9.441789 4.068037 21 6 0 2.642660 7.810298 6.510543 22 6 0 2.259803 7.094263 7.630108 23 6 0 1.764496 5.490336 9.380835 24 6 0 1.654688 6.828316 9.751697 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071171 6.442373 12.153578 27 6 0 0.701884 6.923080 13.395566 28 6 0 0.522759 8.296409 13.582289 29 6 0 0.718247 9.178825 12.516160 30 6 0 1.087121 8.688145 11.278268 31 6 0 0.141122 8.796493 14.864436 32 1 0 4.948571 8.130791 0.459509 33 1 0 4.647510 5.110854 3.293014 34 1 0 1.282536 6.268990 3.235240 35 1 0 -0.184758 9.941785 1.667760 36 1 0 2.662069 8.883322 6.635869 37 1 0 1.583607 4.618166 9.986171 38 1 0 1.213203 5.378383 12.028461 39 1 0 0.553297 6.244528 14.222622 40 1 0 0.579315 10.239672 12.664854 41 1 0 1.240789 9.359627 10.446711 42 1 0 4.764460 8.531455 5.012100 43 1 0 5.076206 6.831561 5.439860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046830 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448791 4.556861 0.964538 0.000000 6 N 6.854914 5.145333 5.402284 4.153182 4.679869 7 N 6.506839 5.187261 3.423376 4.004129 4.627360 8 N 5.342678 5.295132 3.598165 2.868182 3.626760 9 N 2.595683 7.614725 4.747001 4.191295 4.212066 10 N 9.328706 14.554886 11.565238 11.689670 11.570506 11 C 7.256603 5.070594 4.619105 4.568128 5.105820 12 C 5.615690 5.256906 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484317 17 C 6.301076 1.342583 4.091053 4.157133 3.814683 18 C 7.037325 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599180 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807732 2.869293 2.389975 2.670428 22 C 1.769911 6.641086 4.182854 2.858516 2.947241 23 C 1.690541 8.364377 6.603397 4.428986 4.329052 24 C 2.555285 8.505836 6.071004 4.887392 4.827540 25 C 3.984971 9.724767 7.069510 6.342644 6.259060 26 C 4.674702 10.800070 8.419961 7.289485 7.174668 27 C 6.049220 11.969819 9.430324 8.624889 8.502011 28 C 6.750805 12.172621 9.283894 9.111701 9.004501 29 C 6.299867 11.235621 8.081770 8.380196 8.300458 30 C 4.993849 9.984214 6.884043 6.999970 6.936082 31 C 8.173381 13.478331 10.525548 10.534347 10.419831 32 H 8.281714 5.305497 5.159198 5.577371 6.049531 33 H 5.087059 5.647033 5.461673 2.697554 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016443 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368147 3.631956 37 H 2.421529 9.123842 7.666863 5.200232 5.055206 38 H 4.384648 10.836973 8.801007 7.132856 7.007035 39 H 6.735512 12.825404 10.453322 9.408152 9.270490 40 H 7.131294 11.588991 8.213118 9.008437 8.941287 41 H 4.941494 9.312394 5.944387 6.565593 6.533780 42 H 4.923965 6.213949 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542093 14.286044 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849306 4.616940 12.003990 16 C 4.105921 3.687595 3.426777 5.547985 12.852856 17 C 4.704426 4.245033 4.375069 6.593155 13.643002 18 C 5.412906 4.433612 4.861374 6.833119 13.613076 19 C 5.455849 3.959128 4.426220 6.114045 12.849009 20 C 4.903103 3.283760 3.448182 5.019284 12.063053 21 C 5.695691 4.534417 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970776 6.863670 2.299955 7.750608 24 C 8.871694 7.989649 7.031738 1.340902 6.842422 25 C 10.289101 9.285016 8.389392 2.432669 5.374358 26 C 11.310490 10.463338 9.483647 3.708946 4.818798 27 C 12.621117 11.673873 10.744351 4.846358 3.499171 28 C 13.000661 11.837046 11.031771 5.046300 2.586861 29 C 12.128726 10.814243 10.111902 4.202458 3.503208 30 C 10.761178 9.499658 8.764415 2.821171 4.821625 31 C 14.401590 13.182325 12.410780 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643743 14.106390 34 H 3.949472 4.088805 3.569097 5.754419 13.085430 35 H 6.223931 5.331304 5.868820 7.741075 14.256660 36 H 6.175007 4.658647 4.145982 2.549177 9.697105 37 H 9.242545 8.881200 7.718652 3.332259 7.688038 38 H 11.178167 10.536909 9.464323 4.064022 5.616910 39 H 13.433991 12.586101 11.606023 5.807213 3.477361 40 H 12.605826 11.144093 10.552574 4.838315 3.483999 41 H 10.139403 8.736987 8.110047 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976773 43 H 4.005090 3.236683 2.078638 4.667740 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040520 3.694703 3.549089 2.561728 1.394291 17 C 4.425969 4.635059 4.678861 3.828764 2.392340 18 C 4.793660 5.407207 5.066410 4.355814 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468419 2.417430 22 C 6.775351 5.534410 3.599556 2.560170 3.594814 23 C 8.822360 7.251933 5.671775 4.726471 5.816649 24 C 8.984423 7.652580 5.718221 4.781010 5.730812 25 C 10.335722 9.076472 7.034696 6.144088 6.998102 26 C 11.465738 10.063793 8.150905 7.278057 8.207488 27 C 12.719246 11.381331 9.383340 8.532275 9.396851 28 C 12.955014 11.801443 9.641624 8.811633 9.543718 29 C 11.971819 10.977867 8.723323 7.906394 8.531141 30 C 10.634780 9.607630 7.385543 6.537022 7.205314 31 C 14.322269 13.208060 11.012203 10.203688 10.894514 32 H 1.077003 3.123351 4.435884 5.183142 4.686863 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240319 3.472690 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663013 37 H 9.668001 7.987078 6.583046 5.670557 6.774477 38 H 11.460152 9.911745 8.189034 7.324069 8.347389 39 H 13.599880 12.176741 10.261518 9.419155 10.328396 40 H 12.340589 11.502789 9.173381 8.396886 8.898938 41 H 9.905705 9.042248 6.747585 5.921357 6.465535 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395125 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540311 4.676926 4.975115 4.246236 2.979549 22 C 4.472563 5.647184 6.065110 5.450816 4.267666 23 C 6.403465 7.596335 8.192029 7.743260 6.631948 24 C 6.511744 7.600303 7.965224 7.351660 6.274730 25 C 7.810266 8.809572 9.052886 8.381137 7.380231 26 C 8.931497 9.966712 10.302765 9.698628 8.690243 27 C 10.150828 11.123111 11.367450 10.721514 9.768429 28 C 10.383602 11.254679 11.328242 10.592522 9.718878 29 C 9.442450 10.249580 10.209103 9.404618 8.571380 30 C 8.121509 8.986291 9.014964 8.226905 7.325935 31 C 11.740397 12.563294 12.574897 11.821209 10.999288 32 H 4.678242 4.772804 4.967119 4.919566 4.755414 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254655 8.451328 9.125502 8.748518 7.655329 38 H 8.976634 10.080051 10.554164 10.035344 8.985727 39 H 11.031984 12.028180 12.332357 11.727554 10.764004 40 H 9.855010 10.564317 10.383408 9.518036 8.774142 41 H 7.452855 8.249868 8.165886 7.306599 6.442623 42 H 4.060840 5.011502 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453190 5.531302 4.952762 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333426 6.746654 7.322652 8.772071 34 H 3.866934 4.577225 6.213448 6.550996 7.915314 35 H 5.999174 7.045130 9.116278 8.855919 9.879660 36 H 1.080493 2.085920 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894542 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657422 2.139827 42 H 2.695818 3.897794 6.110158 5.919049 7.109613 43 H 2.833096 3.577475 5.319548 5.504428 6.824490 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435282 13.668741 13.850003 12.820173 11.500738 33 H 9.647422 10.996076 11.533885 10.819146 9.446569 34 H 8.922528 10.197903 10.571145 9.742743 8.401238 35 H 11.125450 12.142494 12.048396 10.912622 9.775027 36 H 6.239736 7.306051 7.292041 6.200289 4.906162 37 H 2.878884 4.208805 5.252326 5.286710 4.298923 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306946 9.453777 9.565323 8.549961 7.267203 43 H 7.827247 9.079445 9.443453 8.635709 7.310726 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955304 4.960927 3.559166 0.000000 35 H 13.250289 5.575898 7.023543 4.254336 0.000000 36 H 8.606511 6.628862 5.417395 4.505788 5.822962 37 H 6.583057 10.696673 7.377574 6.956360 10.033145 38 H 4.568981 12.464725 9.390105 8.838479 11.407149 39 H 2.663520 14.570508 11.726216 11.011583 13.108738 40 H 2.667009 13.134238 11.431813 10.255655 11.027630 41 H 4.587230 10.723893 8.990728 7.845960 8.912972 42 H 10.886414 4.573895 3.830071 4.516611 6.137459 43 H 10.818440 5.148610 2.784522 4.423660 7.181920 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210447 0.000000 39 H 8.304757 4.653398 2.449495 0.000000 40 H 6.521212 6.307556 4.943575 4.288181 0.000000 41 H 4.095048 4.776094 4.284039 4.943075 2.476325 42 H 2.679642 7.083293 8.472462 10.382565 8.888087 43 H 3.386476 6.145430 7.774586 9.896375 9.167212 41 42 43 41 H 0.000000 42 H 6.529711 0.000000 43 H 6.794858 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428929783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076436778 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000034 0.000020 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2046 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2849 2706. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 -0.000000070 -0.000000129 2 9 -0.000000917 0.000001069 0.000000330 3 9 0.000000511 -0.000000130 0.000000052 4 8 -0.000000809 -0.000000067 -0.000000197 5 1 -0.000000890 0.000000207 -0.000000068 6 7 -0.000001235 -0.000000526 -0.000000498 7 7 -0.000000477 -0.000000566 -0.000000358 8 7 -0.000000653 -0.000000600 -0.000000441 9 7 0.000000323 -0.000000032 0.000000008 10 7 0.000001892 0.000000176 0.000000460 11 6 -0.000000843 -0.000000472 -0.000000400 12 6 -0.000001125 -0.000000544 -0.000000461 13 6 -0.000000365 -0.000000588 -0.000000333 14 6 -0.000000330 -0.000000152 -0.000000168 15 6 -0.000000260 0.000000164 0.000000065 16 6 -0.000000617 0.000000499 0.000000128 17 6 -0.000000554 0.000000835 0.000000283 18 6 -0.000000114 0.000000825 0.000000382 19 6 0.000000199 0.000000478 0.000000251 20 6 0.000000102 0.000000158 0.000000076 21 6 0.000000006 -0.000000138 -0.000000078 22 6 -0.000000030 -0.000000062 -0.000000026 23 6 -0.000000266 -0.000000024 -0.000000070 24 6 0.000000200 -0.000000067 0.000000044 25 6 0.000000550 0.000000016 0.000000124 26 6 0.000000441 0.000000007 0.000000095 27 6 0.000000776 0.000000085 0.000000187 28 6 0.000001245 0.000000107 0.000000303 29 6 0.000001364 0.000000102 0.000000357 30 6 0.000001021 0.000000078 0.000000239 31 6 0.000001611 0.000000127 0.000000346 32 1 -0.000000818 -0.000000476 -0.000000404 33 1 -0.000001342 -0.000000557 -0.000000536 34 1 -0.000000986 0.000000502 0.000000058 35 1 -0.000000059 0.000001058 0.000000516 36 1 0.000000359 -0.000000141 0.000000002 37 1 -0.000000470 0.000000004 -0.000000109 38 1 0.000000077 -0.000000016 0.000000005 39 1 0.000000692 0.000000050 0.000000157 40 1 0.000001726 0.000000138 0.000000405 41 1 0.000001106 0.000000076 0.000000248 42 1 0.000000009 -0.000000710 -0.000000342 43 1 -0.000000458 -0.000000825 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000013 Search for a local minimum. Step number 227 out of a maximum of 236 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 227 DE= -2.36D-11 DEPred=-1.59D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.27038637D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 -0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 -0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 -0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 -0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 -0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 -0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 -0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 -0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 -0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 -0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97921 -0.00000 0.00000 -0.00000 -0.00000 -1.97921 D48 1.18593 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06910 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01438 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 -0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00004 -0.00004 -3.05952 D80 0.08188 -0.00000 0.00000 -0.00004 -0.00004 0.08184 D81 0.09464 -0.00000 0.00000 -0.00004 -0.00004 0.09460 D82 -3.04719 -0.00000 0.00000 -0.00004 -0.00004 -3.04722 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00315 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00121 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.405440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230142 5.329647 7.763650 2 9 0 -0.202201 7.355342 1.467774 3 9 0 3.056403 10.102787 4.835384 4 8 0 2.796165 5.892594 5.092506 5 1 0 1.848823 5.714509 5.058417 6 7 0 4.823089 6.250515 1.485235 7 7 0 4.793581 8.246674 2.542665 8 7 0 4.713247 7.233153 3.432939 9 7 0 1.924708 7.702226 8.771194 10 7 0 -0.168757 9.200846 15.905141 11 6 0 4.861751 7.604486 1.395131 12 6 0 4.718901 6.055221 2.782124 13 6 0 4.478856 7.502951 4.825540 14 6 0 2.993711 7.285387 5.184842 15 6 0 2.087083 8.056255 4.170713 16 6 0 1.292216 7.347447 3.270811 17 6 0 0.558516 8.047942 2.330412 18 6 0 0.530552 9.442668 2.312195 19 6 0 1.358783 10.109759 3.179679 20 6 0 2.142537 9.441785 4.068037 21 6 0 2.642661 7.810299 6.510543 22 6 0 2.259808 7.094263 7.630109 23 6 0 1.764508 5.490335 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316116 11.080968 26 6 0 1.071130 6.442370 12.153568 27 6 0 0.701843 6.923078 13.395555 28 6 0 0.522759 8.296411 13.582287 29 6 0 0.718287 9.178829 12.516168 30 6 0 1.087161 8.688148 11.278277 31 6 0 0.141120 8.796495 14.864434 32 1 0 4.948567 8.130799 0.459507 33 1 0 4.647521 5.110863 3.293014 34 1 0 1.282541 6.268981 3.235243 35 1 0 -0.184776 9.941767 1.667763 36 1 0 2.662064 8.883324 6.635868 37 1 0 1.583625 4.618165 9.986174 38 1 0 1.213127 5.378376 12.028443 39 1 0 0.553222 6.244523 14.222603 40 1 0 0.579386 10.239679 12.664870 41 1 0 1.240861 9.359633 10.446728 42 1 0 4.764456 8.531466 5.012097 43 1 0 5.076211 6.831574 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145336 5.402284 4.153183 4.679871 7 N 6.506839 5.187263 3.423376 4.004129 4.627361 8 N 5.342678 5.295133 3.598164 2.868181 3.626760 9 N 2.595683 7.614723 4.747001 4.191295 4.212065 10 N 9.328707 14.554882 11.565236 11.689670 11.570505 11 C 7.256604 5.070597 4.619105 4.568129 5.105822 12 C 5.615691 5.256907 4.833484 3.010187 3.678987 13 C 4.290974 5.762696 2.963548 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428986 4.329050 24 C 2.555285 8.505833 6.071004 4.887392 4.827539 25 C 3.984971 9.724763 7.069509 6.342644 6.259058 26 C 4.674702 10.800050 8.419963 7.289485 7.174661 27 C 6.049221 11.969800 9.430325 8.624889 8.502004 28 C 6.750806 12.172617 9.283893 9.111701 9.004500 29 C 6.299868 11.235632 8.081765 8.380196 8.300463 30 C 4.993850 9.984227 6.884038 6.999970 6.936088 31 C 8.173382 13.478327 10.525545 10.534348 10.419830 32 H 8.281715 5.305501 5.159198 5.577372 6.049533 33 H 5.087059 5.647034 5.461673 2.697553 3.363592 34 H 4.720887 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055204 38 H 4.384649 10.836940 8.801012 7.132857 7.007022 39 H 6.735513 12.825375 10.453325 9.408152 9.270480 40 H 7.131295 11.589013 8.213111 9.008438 8.941295 41 H 4.941495 9.312423 5.944379 6.565594 6.533792 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542093 14.286042 13.537415 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440038 12 C 1.315643 2.205761 1.345776 6.810954 14.352621 13 C 3.583954 2.421506 1.437730 4.704420 12.134279 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852853 17 C 4.704429 4.245034 4.375070 6.593153 13.642997 18 C 5.412909 4.433614 4.861375 6.833116 13.613071 19 C 5.455851 3.959129 4.426221 6.114043 12.849004 20 C 4.903104 3.283761 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310496 10.463346 9.483656 3.708947 4.818798 27 C 12.621122 11.673879 10.744358 4.846359 3.499171 28 C 13.000661 11.837046 11.031772 5.046299 2.586861 29 C 12.128722 10.814236 10.111895 4.202457 3.503208 30 C 10.761174 9.499650 8.764408 2.821169 4.821625 31 C 14.401590 13.182324 12.410780 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106390 34 H 3.949474 4.088806 3.569097 5.754417 13.085428 35 H 6.223935 5.331306 5.868822 7.741072 14.256653 36 H 6.175008 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881200 7.718652 3.332259 7.688042 38 H 11.178178 10.536924 9.464339 4.064025 5.616909 39 H 13.433999 12.586112 11.606035 5.807214 3.477360 40 H 12.605819 11.144080 10.552561 4.838313 3.483999 41 H 10.139394 8.736973 8.110032 2.453988 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976772 43 H 4.005090 3.236683 2.078638 4.667741 11.943420 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585915 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407209 5.066410 4.355814 2.792673 19 C 4.661736 5.280882 4.386246 3.830241 2.393626 20 C 4.232520 4.445227 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534410 3.599557 2.560171 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998101 26 C 11.465744 10.063800 8.150916 7.278059 8.207482 27 C 12.719251 11.381338 9.383350 8.532277 9.396845 28 C 12.955014 11.801443 9.641624 8.811633 9.543716 29 C 11.971814 10.977862 8.723314 7.906392 8.531143 30 C 10.634774 9.607624 7.385533 6.537020 7.205317 31 C 14.322268 13.208060 11.012202 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240321 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355556 6.137494 5.434057 3.870563 36 H 5.825751 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987078 6.583046 5.670556 6.774476 38 H 11.460163 9.911759 8.189055 7.324073 8.347380 39 H 13.599889 12.176751 10.261532 9.419157 10.328388 40 H 12.340580 11.502779 9.173366 8.396882 8.898943 41 H 9.905695 9.042237 6.747565 5.921353 6.465543 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631946 24 C 6.511742 7.600301 7.965220 7.351657 6.274729 25 C 7.810264 8.809569 9.052882 8.381133 7.380229 26 C 8.931485 9.966696 10.302749 9.698617 8.690237 27 C 10.150817 11.123096 11.367434 10.721504 9.768423 28 C 10.383600 11.254675 11.328237 10.592518 9.718875 29 C 9.442457 10.249588 10.209110 9.404621 8.571380 30 C 8.121517 8.986301 9.014973 8.226910 7.325937 31 C 11.740394 12.563290 12.574891 11.821204 10.999284 32 H 4.678245 4.772808 4.967123 4.919570 4.755416 33 H 4.032478 5.125719 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944491 4.864126 4.852871 3.892033 2.678721 37 H 7.254654 8.451326 9.125500 8.748516 7.655328 38 H 8.976615 10.080025 10.554139 10.035329 8.985720 39 H 11.031968 12.028157 12.332334 11.727538 10.763997 40 H 9.855023 10.564334 10.383423 9.518045 8.774144 41 H 7.452873 8.249891 8.165908 7.306613 6.442629 42 H 4.060841 5.011503 5.103499 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722246 3.012504 2.501696 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453187 5.531300 4.952764 3.747542 2.414461 30 C 5.091315 4.150265 3.779561 2.472148 1.397651 31 C 8.775977 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333426 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855915 9.879654 36 H 1.080493 2.085920 4.455652 3.866039 4.915660 37 H 4.836454 3.484154 1.076955 2.223689 2.928878 38 H 6.197179 4.835820 2.706727 2.735118 2.157627 39 H 8.142069 6.862615 5.047644 4.641449 3.395056 40 H 6.930709 6.169788 5.894544 4.613053 3.395227 41 H 4.456347 3.755462 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435288 13.668746 13.850003 12.820169 11.500734 33 H 9.647429 10.996083 11.533886 10.819141 9.446563 34 H 8.922515 10.197892 10.571143 9.742750 8.401246 35 H 11.125430 12.142475 12.048389 10.912630 9.775038 36 H 6.239739 7.306053 7.292040 6.200285 4.906157 37 H 2.878884 4.208805 5.252329 5.286714 4.298927 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306960 9.453788 9.565323 8.549950 7.267190 43 H 7.827263 9.079460 9.443454 8.635698 7.310713 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953350 4.152037 0.000000 34 H 11.955302 4.960930 3.559166 0.000000 35 H 13.250282 5.575903 7.023544 4.254335 0.000000 36 H 8.606509 6.628863 5.417395 4.505787 5.822960 37 H 6.583060 10.696673 7.377574 6.956358 10.033142 38 H 4.568980 12.464735 9.390119 8.838459 11.407119 39 H 2.663520 14.570515 11.726226 11.011566 13.108710 40 H 2.667009 13.134230 11.431804 10.255668 11.027649 41 H 4.587230 10.723885 8.990717 7.845978 8.912998 42 H 10.886414 4.573895 3.830071 4.516611 6.137460 43 H 10.818441 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592719 2.210441 0.000000 39 H 8.304760 4.653397 2.449495 0.000000 40 H 6.521205 6.307561 4.943575 4.288181 0.000000 41 H 4.095039 4.776098 4.284040 4.943075 2.476325 42 H 2.679643 7.083294 8.472486 10.382582 8.888067 43 H 3.386476 6.145431 7.774616 9.896397 9.167192 41 42 43 41 H 0.000000 42 H 6.529685 0.000000 43 H 6.794832 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584596 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5428916746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076423764 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3276 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2273 1822. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000055 -0.000000183 2 9 -0.000000918 0.000001087 0.000000356 3 9 0.000000461 -0.000000153 0.000000007 4 8 -0.000000830 -0.000000040 -0.000000200 5 1 -0.000000864 0.000000214 -0.000000077 6 7 -0.000001290 -0.000000487 -0.000000497 7 7 -0.000000427 -0.000000570 -0.000000333 8 7 -0.000000665 -0.000000552 -0.000000408 9 7 0.000000316 -0.000000019 0.000000099 10 7 0.000001880 0.000000179 0.000000463 11 6 -0.000000848 -0.000000554 -0.000000427 12 6 -0.000001068 -0.000000537 -0.000000496 13 6 -0.000000325 -0.000000584 -0.000000400 14 6 -0.000000376 -0.000000269 -0.000000087 15 6 -0.000000299 0.000000301 -0.000000006 16 6 -0.000000651 0.000000463 0.000000132 17 6 -0.000000549 0.000000753 0.000000273 18 6 -0.000000134 0.000000812 0.000000342 19 6 0.000000254 0.000000478 0.000000326 20 6 0.000000162 0.000000184 0.000000125 21 6 0.000000019 -0.000000105 -0.000000023 22 6 -0.000000041 -0.000000130 -0.000000094 23 6 -0.000000291 -0.000000039 -0.000000036 24 6 0.000000194 0.000000000 -0.000000026 25 6 0.000000560 0.000000031 0.000000125 26 6 0.000000436 0.000000020 0.000000140 27 6 0.000000793 0.000000072 0.000000182 28 6 0.000001233 0.000000120 0.000000327 29 6 0.000001352 0.000000073 0.000000325 30 6 0.000001008 0.000000094 0.000000246 31 6 0.000001631 0.000000118 0.000000330 32 1 -0.000000823 -0.000000478 -0.000000385 33 1 -0.000001333 -0.000000561 -0.000000545 34 1 -0.000000975 0.000000516 0.000000040 35 1 -0.000000065 0.000001076 0.000000495 36 1 0.000000377 -0.000000147 -0.000000002 37 1 -0.000000468 -0.000000008 -0.000000090 38 1 0.000000100 -0.000000021 0.000000004 39 1 0.000000705 0.000000059 0.000000154 40 1 0.000001716 0.000000133 0.000000403 41 1 0.000001095 0.000000061 0.000000251 42 1 0.000000004 -0.000000709 -0.000000335 43 1 -0.000000476 -0.000000829 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 228 out of a maximum of 236 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 228 DE= 1.86D-11 DEPred=-3.41D-12 R=-5.47D+00 Trust test=-5.47D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.85571759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 -0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 -0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 -0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 -0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87881 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01438 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05952 0.00000 0.00000 0.00004 0.00004 -3.05948 D80 0.08184 0.00000 0.00000 0.00004 0.00004 0.08189 D81 0.09460 0.00000 0.00000 0.00005 0.00005 0.09464 D82 -3.04722 0.00000 0.00000 0.00005 0.00005 -3.04718 D83 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.187876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230128 5.329646 7.763648 2 9 0 -0.202201 7.355362 1.467775 3 9 0 3.056420 10.102785 4.835387 4 8 0 2.796157 5.892593 5.092504 5 1 0 1.848814 5.714513 5.058414 6 7 0 4.823081 6.250507 1.485234 7 7 0 4.793585 8.246665 2.542666 8 7 0 4.713247 7.233143 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200844 15.905141 11 6 0 4.861750 7.604477 1.395131 12 6 0 4.718895 6.055212 2.782123 13 6 0 4.478858 7.502941 4.825540 14 6 0 2.993712 7.285384 5.184842 15 6 0 2.087088 8.056259 4.170714 16 6 0 1.292216 7.347457 3.270812 17 6 0 0.558520 8.047957 2.330414 18 6 0 0.530564 9.442683 2.312197 19 6 0 1.358800 10.109768 3.179682 20 6 0 2.142549 9.441789 4.068039 21 6 0 2.642664 7.810297 6.510544 22 6 0 2.259805 7.094262 7.630108 23 6 0 1.764494 5.490336 9.380835 24 6 0 1.654689 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071174 6.442374 12.153579 27 6 0 0.701886 6.923081 13.395566 28 6 0 0.522757 8.296410 13.582287 29 6 0 0.718242 9.178825 12.516157 30 6 0 1.087117 8.688145 11.278266 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948567 8.130791 0.459507 33 1 0 4.647510 5.110853 3.293012 34 1 0 1.282535 6.268991 3.235243 35 1 0 -0.184760 9.941787 1.667766 36 1 0 2.662075 8.883321 6.635870 37 1 0 1.583602 4.618166 9.986170 38 1 0 1.213209 5.378385 12.028462 39 1 0 0.553301 6.244529 14.222623 40 1 0 0.579307 10.239671 12.664850 41 1 0 1.240782 9.359627 10.446708 42 1 0 4.764463 8.531453 5.012099 43 1 0 5.076209 6.831559 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046826 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448790 4.556861 0.964538 0.000000 6 N 6.854916 5.145335 5.402283 4.153182 4.679868 7 N 6.506840 5.187263 3.423375 4.004129 4.627360 8 N 5.342679 5.295134 3.598164 2.868182 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212066 10 N 9.328706 14.554878 11.565238 11.689669 11.570506 11 C 7.256604 5.070595 4.619104 4.568128 5.105819 12 C 5.615692 5.256908 4.833483 3.010187 3.678986 13 C 4.290976 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037322 2.367890 3.630725 5.046401 4.814430 19 C 6.679934 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364372 6.603397 4.428986 4.329052 24 C 2.555285 8.505831 6.071005 4.887392 4.827540 25 C 3.984971 9.724761 7.069510 6.342644 6.259059 26 C 4.674701 10.800066 8.419961 7.289485 7.174669 27 C 6.049220 11.969814 9.430324 8.624889 8.502011 28 C 6.750805 12.172614 9.283895 9.111701 9.004501 29 C 6.299867 11.235612 8.081770 8.380196 8.300457 30 C 4.993849 9.984206 6.884043 6.999970 6.936081 31 C 8.173381 13.478323 10.525548 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577371 6.049530 33 H 5.087062 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016439 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123836 7.666864 5.200233 5.055205 38 H 4.384648 10.836970 8.801006 7.132857 7.007035 39 H 6.735512 12.825399 10.453322 9.408152 9.270491 40 H 7.131294 11.588981 8.213119 9.008437 8.941285 41 H 4.941494 9.312385 5.944388 6.565593 6.533779 42 H 4.923967 6.213950 2.327600 3.293065 4.054418 43 H 3.969373 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352623 13 C 3.583954 2.421506 1.437730 4.704421 12.134281 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003987 16 C 4.105922 3.687595 3.426778 5.547983 12.852851 17 C 4.704427 4.245034 4.375070 6.593152 13.642995 18 C 5.412906 4.433613 4.861375 6.833115 13.613070 19 C 5.455849 3.959127 4.426220 6.114043 12.849004 20 C 4.903102 3.283759 3.448182 5.019283 12.063051 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863672 2.299955 7.750608 24 C 8.871695 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310491 10.463339 9.483648 3.708946 4.818798 27 C 12.621118 11.673873 10.744352 4.846358 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128727 10.814244 10.111904 4.202459 3.503208 30 C 10.761179 9.499659 8.764417 2.821171 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643745 14.106392 34 H 3.949473 4.088806 3.569098 5.754417 13.085425 35 H 6.223932 5.331305 5.868821 7.741071 14.256652 36 H 6.175006 4.658646 4.145981 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688038 38 H 11.178168 10.536909 9.464323 4.064021 5.616910 39 H 13.433992 12.586102 11.606024 5.807213 3.477360 40 H 12.605827 11.144094 10.552577 4.838315 3.483999 41 H 10.139404 8.736989 8.110050 2.453992 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078637 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585915 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635061 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661734 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129102 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417430 22 C 6.775351 5.534411 3.599557 2.560170 3.594812 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034698 6.144088 6.998100 26 C 11.465738 10.063794 8.150906 7.278057 8.207487 27 C 12.719246 11.381333 9.383342 8.532275 9.396849 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971819 10.977869 8.723326 7.906394 8.531138 30 C 10.634780 9.607632 7.385546 6.537022 7.205311 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568178 6.355555 6.137494 5.434057 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774475 38 H 11.460151 9.911746 8.189034 7.324068 8.347388 39 H 13.599880 12.176742 10.261519 9.419154 10.328395 40 H 12.340589 11.502791 9.173384 8.396886 8.898935 41 H 9.905706 9.042250 6.747588 5.921358 6.465532 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065107 5.450814 4.267665 23 C 6.403462 7.596330 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351657 6.274728 25 C 7.810262 8.809568 9.052881 8.381133 7.380229 26 C 8.931494 9.966709 10.302762 9.698625 8.690241 27 C 10.150824 11.123107 11.367445 10.721511 9.768427 28 C 10.383598 11.254673 11.328236 10.592518 9.718875 29 C 9.442445 10.249573 10.209096 9.404613 8.571377 30 C 8.121504 8.986285 9.014958 8.226900 7.325933 31 C 11.740392 12.563288 12.574890 11.821204 10.999285 32 H 4.678242 4.772805 4.967119 4.919566 4.755413 33 H 4.032479 5.125721 6.056071 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451323 9.125498 8.748514 7.655327 38 H 8.976632 10.080048 10.554161 10.035342 8.985726 39 H 11.031981 12.028176 12.332353 11.727551 10.764003 40 H 9.855004 10.564309 10.383400 9.518031 8.774139 41 H 7.452849 8.249860 8.165879 7.306594 6.442620 42 H 4.060841 5.011503 5.103500 4.177005 2.931620 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015367 4.722244 3.012504 2.501695 1.397113 27 C 7.208142 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787501 29 C 6.453190 5.531302 4.952761 3.747542 2.414461 30 C 5.091318 4.150267 3.779559 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483436 7.727959 9.833637 9.944388 11.271182 33 H 4.653914 5.333428 6.746657 7.322654 8.772073 34 H 3.866933 4.577223 6.213444 6.550993 7.915311 35 H 5.999173 7.045127 9.116273 8.855914 9.879654 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928876 38 H 6.197174 4.835816 2.706728 2.735117 2.157626 39 H 8.142066 6.862613 5.047644 4.641449 3.395056 40 H 6.930714 6.169790 5.894541 4.613053 3.395227 41 H 4.456353 3.755465 4.047440 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577477 5.319552 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435282 13.668741 13.850003 12.820173 11.500738 33 H 9.647424 10.996078 11.533887 10.819148 9.446571 34 H 8.922525 10.197900 10.571141 9.742738 8.401233 35 H 11.125445 12.142489 12.048389 10.912613 9.775019 36 H 6.239736 7.306051 7.292041 6.200290 4.906163 37 H 2.878885 4.208804 5.252325 5.286709 4.298922 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306947 9.453778 9.565325 8.549964 7.267206 43 H 7.827249 9.079448 9.443457 8.635714 7.310731 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250281 5.575898 7.023545 4.254335 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583057 10.696674 7.377577 6.956356 10.033140 38 H 4.568981 12.464724 9.390106 8.838478 11.407146 39 H 2.663520 14.570508 11.726217 11.011581 13.108733 40 H 2.667009 13.134238 11.431816 10.255649 11.027620 41 H 4.587230 10.723893 8.990731 7.845955 8.912963 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592712 2.210448 0.000000 39 H 8.304756 4.653398 2.449495 0.000000 40 H 6.521213 6.307555 4.943575 4.288181 0.000000 41 H 4.095049 4.776093 4.284039 4.943075 2.476325 42 H 2.679641 7.083296 8.472461 10.382565 8.888090 43 H 3.386475 6.145435 7.774586 9.896377 9.167218 41 42 43 41 H 0.000000 42 H 6.529715 0.000000 43 H 6.794864 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429627390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077134388 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000037 0.000021 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2839. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2459 2426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2839. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2439 2414. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000079 -0.000000104 2 9 -0.000000894 0.000001090 0.000000348 3 9 0.000000472 -0.000000169 0.000000017 4 8 -0.000000801 -0.000000141 -0.000000203 5 1 -0.000000880 0.000000220 -0.000000062 6 7 -0.000001217 -0.000000496 -0.000000490 7 7 -0.000000498 -0.000000558 -0.000000376 8 7 -0.000000637 -0.000000624 -0.000000423 9 7 0.000000327 -0.000000054 0.000000011 10 7 0.000001891 0.000000178 0.000000469 11 6 -0.000000836 -0.000000480 -0.000000417 12 6 -0.000001165 -0.000000544 -0.000000472 13 6 -0.000000349 -0.000000625 -0.000000348 14 6 -0.000000348 -0.000000066 -0.000000181 15 6 -0.000000234 0.000000119 0.000000098 16 6 -0.000000636 0.000000524 0.000000083 17 6 -0.000000586 0.000000762 0.000000262 18 6 -0.000000123 0.000000792 0.000000369 19 6 0.000000234 0.000000536 0.000000282 20 6 0.000000156 0.000000210 0.000000122 21 6 -0.000000006 -0.000000138 -0.000000084 22 6 -0.000000058 -0.000000059 -0.000000008 23 6 -0.000000273 -0.000000007 -0.000000129 24 6 0.000000198 -0.000000040 0.000000087 25 6 0.000000551 0.000000027 0.000000108 26 6 0.000000448 0.000000011 0.000000074 27 6 0.000000771 0.000000090 0.000000195 28 6 0.000001252 0.000000090 0.000000300 29 6 0.000001367 0.000000108 0.000000341 30 6 0.000001021 0.000000056 0.000000233 31 6 0.000001602 0.000000133 0.000000353 32 1 -0.000000816 -0.000000476 -0.000000399 33 1 -0.000001344 -0.000000561 -0.000000524 34 1 -0.000000986 0.000000500 0.000000065 35 1 -0.000000075 0.000001069 0.000000504 36 1 0.000000359 -0.000000130 0.000000006 37 1 -0.000000461 -0.000000004 -0.000000102 38 1 0.000000081 -0.000000018 0.000000009 39 1 0.000000697 0.000000049 0.000000157 40 1 0.000001725 0.000000140 0.000000405 41 1 0.000001107 0.000000075 0.000000253 42 1 0.000000005 -0.000000687 -0.000000341 43 1 -0.000000455 -0.000000826 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 229 out of a maximum of 236 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 229 DE= 6.37D-12 DEPred=-4.19D-12 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.43347383D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 -0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 -0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05948 -0.00000 0.00000 -0.00003 -0.00003 -3.05951 D80 0.08189 -0.00000 0.00000 -0.00003 -0.00003 0.08186 D81 0.09464 -0.00000 0.00000 -0.00003 -0.00003 0.09461 D82 -3.04718 -0.00000 0.00000 -0.00003 -0.00003 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.203496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329647 7.763650 2 9 0 -0.202202 7.355348 1.467776 3 9 0 3.056409 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200846 15.905140 11 6 0 4.861750 7.604484 1.395130 12 6 0 4.718899 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087085 8.056256 4.170714 16 6 0 1.292216 7.347450 3.270812 17 6 0 0.558517 8.047946 2.330414 18 6 0 0.530555 9.442673 2.312197 19 6 0 1.358788 10.109761 3.179680 20 6 0 2.142541 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764504 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071143 6.442371 12.153571 27 6 0 0.701855 6.923079 13.395558 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718274 9.178828 12.516165 30 6 0 1.087149 8.688147 11.278274 31 6 0 0.141119 8.796495 14.864433 32 1 0 4.948567 8.130797 0.459506 33 1 0 4.647517 5.110860 3.293013 34 1 0 1.282539 6.268984 3.235244 35 1 0 -0.184772 9.941773 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583619 4.618166 9.986173 38 1 0 1.213150 5.378379 12.028448 39 1 0 0.553244 6.244525 14.222608 40 1 0 0.579363 10.239677 12.664864 41 1 0 1.240839 9.359631 10.446722 42 1 0 4.764459 8.531462 5.012097 43 1 0 5.076211 6.831569 5.439857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448791 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004129 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554878 11.565237 11.689669 11.570505 11 C 7.256604 5.070597 4.619104 4.568129 5.105821 12 C 5.615691 5.256908 4.833483 3.010187 3.678987 13 C 4.290975 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157134 3.814683 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389976 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800053 8.419963 7.289485 7.174662 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172614 9.283894 9.111701 9.004500 29 C 6.299868 11.235625 8.081767 8.380196 8.300461 30 C 4.993850 9.984220 6.884040 6.999970 6.936086 31 C 8.173382 13.478323 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647034 5.461672 2.697553 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987983 35 H 8.016440 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836947 8.801011 7.132857 7.007025 39 H 6.735512 12.825380 10.453324 9.408152 9.270482 40 H 7.131294 11.589003 8.213114 9.008437 8.941292 41 H 4.941494 9.312411 5.944382 6.565593 6.533788 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040940 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704421 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616938 12.003986 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374380 9.904351 22 C 6.711318 5.799150 4.863630 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389394 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621121 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306429 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085425 35 H 6.223934 5.331306 5.868821 7.741071 14.256650 36 H 6.175007 4.658646 4.145982 2.549177 9.697103 37 H 9.242547 8.881201 7.718653 3.332259 7.688040 38 H 11.178176 10.536920 9.464335 4.064024 5.616909 39 H 13.433998 12.586109 11.606032 5.807214 3.477360 40 H 12.605821 11.144084 10.552566 4.838313 3.483999 41 H 10.139397 8.736978 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425972 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232518 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560171 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816647 24 C 8.984424 7.652582 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034698 6.144088 6.998100 26 C 11.465743 10.063799 8.150913 7.278058 8.207483 27 C 12.719250 11.381337 9.383348 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971816 10.977864 8.723318 7.906393 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205315 31 C 14.322268 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323049 4.000192 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668002 7.987079 6.583047 5.670556 6.774475 38 H 11.460160 9.911756 8.189049 7.324072 8.347382 39 H 13.599886 12.176749 10.261529 9.419156 10.328389 40 H 12.340582 11.502783 9.173371 8.396883 8.898940 41 H 9.905698 9.042241 6.747572 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403462 7.596331 8.192025 7.743258 6.631946 24 C 6.511740 7.600299 7.965219 7.351657 6.274728 25 C 7.810262 8.809567 9.052881 8.381133 7.380229 26 C 8.931486 9.966698 10.302752 9.698619 8.690238 27 C 10.150818 11.123097 11.367436 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249583 10.209105 9.404618 8.571379 30 C 8.121512 8.986296 9.014968 8.226907 7.325935 31 C 11.740392 12.563287 12.574890 11.821203 10.999284 32 H 4.678245 4.772808 4.967123 4.919568 4.755415 33 H 4.032478 5.125719 6.056070 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852871 3.892033 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976619 10.080030 10.554144 10.035332 8.985721 39 H 11.031970 12.028161 12.332338 11.727541 10.763998 40 H 9.855016 10.564326 10.383415 9.518040 8.774143 41 H 7.452865 8.249881 8.165899 7.306607 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213444 6.550993 7.915311 35 H 5.999172 7.045127 9.116273 8.855913 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504432 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435286 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533887 10.819143 9.446566 34 H 8.922517 10.197893 10.571141 9.742745 8.401241 35 H 11.125433 12.142477 12.048387 10.912624 9.775031 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306956 9.453785 9.565324 8.549954 7.267195 43 H 7.827260 9.079457 9.443456 8.635703 7.310719 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960930 3.559167 0.000000 35 H 13.250280 5.575902 7.023544 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822960 37 H 6.583059 10.696674 7.377575 6.956356 10.033140 38 H 4.568980 12.464732 9.390116 8.838463 11.407125 39 H 2.663520 14.570514 11.726224 11.011569 13.108715 40 H 2.667009 13.134232 11.431808 10.255661 11.027639 41 H 4.587230 10.723887 8.990722 7.845971 8.912987 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307559 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679642 7.083294 8.472479 10.382578 8.888074 43 H 3.386476 6.145433 7.774608 9.896392 9.167200 41 42 43 41 H 0.000000 42 H 6.529694 0.000000 43 H 6.794842 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429407363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076914373 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2701 1698. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000060 -0.000000186 2 9 -0.000000917 0.000001087 0.000000352 3 9 0.000000445 -0.000000163 -0.000000005 4 8 -0.000000825 -0.000000057 -0.000000203 5 1 -0.000000867 0.000000216 -0.000000074 6 7 -0.000001287 -0.000000496 -0.000000492 7 7 -0.000000433 -0.000000553 -0.000000344 8 7 -0.000000657 -0.000000567 -0.000000407 9 7 0.000000317 -0.000000037 0.000000076 10 7 0.000001886 0.000000175 0.000000455 11 6 -0.000000845 -0.000000537 -0.000000422 12 6 -0.000001081 -0.000000554 -0.000000490 13 6 -0.000000326 -0.000000586 -0.000000381 14 6 -0.000000379 -0.000000231 -0.000000103 15 6 -0.000000305 0.000000276 -0.000000006 16 6 -0.000000640 0.000000483 0.000000138 17 6 -0.000000546 0.000000782 0.000000278 18 6 -0.000000121 0.000000806 0.000000358 19 6 0.000000235 0.000000462 0.000000303 20 6 0.000000173 0.000000189 0.000000137 21 6 0.000000015 -0.000000109 -0.000000029 22 6 -0.000000030 -0.000000099 -0.000000091 23 6 -0.000000290 -0.000000040 -0.000000032 24 6 0.000000190 0.000000011 -0.000000002 25 6 0.000000559 0.000000025 0.000000121 26 6 0.000000441 0.000000022 0.000000119 27 6 0.000000801 0.000000038 0.000000175 28 6 0.000001243 0.000000113 0.000000296 29 6 0.000001355 0.000000099 0.000000299 30 6 0.000001010 0.000000078 0.000000239 31 6 0.000001604 0.000000147 0.000000402 32 1 -0.000000822 -0.000000476 -0.000000390 33 1 -0.000001332 -0.000000555 -0.000000545 34 1 -0.000000976 0.000000510 0.000000044 35 1 -0.000000059 0.000001072 0.000000503 36 1 0.000000374 -0.000000153 -0.000000001 37 1 -0.000000468 -0.000000017 -0.000000087 38 1 0.000000098 -0.000000020 0.000000008 39 1 0.000000704 0.000000054 0.000000167 40 1 0.000001714 0.000000140 0.000000408 41 1 0.000001094 0.000000065 0.000000252 42 1 0.000000005 -0.000000713 -0.000000341 43 1 -0.000000475 -0.000000827 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001886 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000013 Search for a local minimum. Step number 230 out of a maximum of 236 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 230 DE= -1.36D-12 DEPred=-2.20D-12 R= 6.19D-01 Trust test= 6.19D-01 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.90764136D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00004 0.00004 0.08190 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09466 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.631209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230124 5.329646 7.763647 2 9 0 -0.202200 7.355369 1.467774 3 9 0 3.056425 10.102784 4.835388 4 8 0 2.796154 5.892593 5.092504 5 1 0 1.848810 5.714515 5.058413 6 7 0 4.823079 6.250504 1.485234 7 7 0 4.793587 8.246662 2.542667 8 7 0 4.713247 7.233139 3.432939 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861750 7.604474 1.395131 12 6 0 4.718892 6.055209 2.782123 13 6 0 4.478857 7.502937 4.825540 14 6 0 2.993711 7.285384 5.184842 15 6 0 2.087089 8.056261 4.170714 16 6 0 1.292216 7.347460 3.270811 17 6 0 0.558522 8.047962 2.330413 18 6 0 0.530569 9.442689 2.312197 19 6 0 1.358806 10.109771 3.179682 20 6 0 2.142553 9.441791 4.068039 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259804 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071189 6.442376 12.153583 27 6 0 0.701902 6.923082 13.395570 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718227 9.178823 12.516154 30 6 0 1.087101 8.688144 11.278262 31 6 0 0.141119 8.796493 14.864434 32 1 0 4.948569 8.130788 0.459508 33 1 0 4.647505 5.110850 3.293011 34 1 0 1.282533 6.268994 3.235242 35 1 0 -0.184754 9.941794 1.667765 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986169 38 1 0 1.213238 5.378387 12.028469 39 1 0 0.553329 6.244531 14.222630 40 1 0 0.579279 10.239669 12.664844 41 1 0 1.240755 9.359624 10.446702 42 1 0 4.764465 8.531449 5.012100 43 1 0 5.076207 6.831554 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423374 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554878 11.565239 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256908 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774353 2.484316 17 C 6.301073 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555285 8.505833 6.071005 4.887392 4.827540 25 C 3.984971 9.724762 7.069510 6.342644 6.259060 26 C 4.674701 10.800073 8.419960 7.289485 7.174671 27 C 6.049220 11.969820 9.430324 8.624889 8.502013 28 C 6.750805 12.172615 9.283895 9.111701 9.004501 29 C 6.299867 11.235607 8.081772 8.380195 8.300455 30 C 4.993849 9.984201 6.884045 6.999969 6.936079 31 C 8.173381 13.478324 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049530 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720885 2.551193 4.517201 2.425314 1.987981 35 H 8.016440 2.594204 4.534864 6.083640 5.788070 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123837 7.666864 5.200233 5.055205 38 H 4.384648 10.836983 8.801004 7.132856 7.007040 39 H 6.735512 12.825410 10.453321 9.408152 9.270494 40 H 7.131293 11.588972 8.213122 9.008437 8.941282 41 H 4.941494 9.312374 5.944391 6.565593 6.533774 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040940 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547983 12.852851 17 C 4.704426 4.245033 4.375070 6.593153 13.642996 18 C 5.412906 4.433612 4.861375 6.833116 13.613071 19 C 5.455848 3.959127 4.426220 6.114043 12.849005 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989650 7.031739 1.340901 6.842422 25 C 10.289101 9.285017 8.389393 2.432669 5.374358 26 C 11.310489 10.463336 9.483645 3.708945 4.818798 27 C 12.621116 11.673871 10.744349 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111907 4.202459 3.503208 30 C 10.761181 9.499662 8.764420 2.821172 4.821624 31 C 14.401590 13.182326 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741072 14.256653 36 H 6.175006 4.658646 4.145981 2.549177 9.697105 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178163 10.536904 9.464317 4.064020 5.616910 39 H 13.433989 12.586098 11.606020 5.807212 3.477360 40 H 12.605830 11.144099 10.552581 4.838316 3.483999 41 H 10.139407 8.736994 8.110055 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667742 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355815 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251935 5.671777 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465736 10.063791 8.150902 7.278056 8.207489 27 C 12.719244 11.381330 9.383338 8.532275 9.396851 28 C 12.955015 11.801444 9.641626 8.811633 9.543716 29 C 11.971822 10.977871 8.723329 7.906395 8.531137 30 C 10.634782 9.607634 7.385550 6.537023 7.205310 31 C 14.322269 13.208062 11.012205 10.203688 10.894512 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355555 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460147 9.911741 8.189027 7.324066 8.347391 39 H 13.599877 12.176739 10.261513 9.419154 10.328398 40 H 12.340593 11.502794 9.173390 8.396887 8.898933 41 H 9.905710 9.042254 6.747596 5.921359 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631947 24 C 6.511741 7.600300 7.965221 7.351658 6.274729 25 C 7.810263 8.809569 9.052883 8.381134 7.380230 26 C 8.931498 9.966715 10.302768 9.698629 8.690243 27 C 10.150828 11.123112 11.367451 10.721515 9.768429 28 C 10.383598 11.254674 11.328237 10.592519 9.718876 29 C 9.442443 10.249570 10.209093 9.404612 8.571377 30 C 8.121501 8.986280 9.014954 8.226898 7.325932 31 C 11.740393 12.563289 12.574892 11.821206 10.999286 32 H 4.678242 4.772804 4.967118 4.919565 4.755413 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678721 37 H 7.254652 8.451324 9.125499 8.748515 7.655328 38 H 8.976639 10.080058 10.554171 10.035348 8.985728 39 H 11.031987 12.028184 12.332362 11.727556 10.764006 40 H 9.854999 10.564302 10.383393 9.518027 8.774138 41 H 7.452842 8.249851 8.165870 7.306588 6.442618 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779559 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915312 35 H 5.999173 7.045128 9.116275 8.855915 9.879656 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197172 4.835815 2.706729 2.735117 2.157626 39 H 8.142065 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755466 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919050 7.109614 43 H 2.833097 3.577477 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668740 13.850003 12.820175 11.500740 33 H 9.647421 10.996075 11.533887 10.819150 9.446573 34 H 8.922530 10.197904 10.571141 9.742735 8.401230 35 H 11.125452 12.142496 12.048390 10.912609 9.775015 36 H 6.239735 7.306050 7.292042 6.200292 4.906164 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306942 9.453774 9.565325 8.549969 7.267210 43 H 7.827243 9.079443 9.443456 8.635718 7.310736 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953352 4.152037 0.000000 34 H 11.955300 4.960927 3.559168 0.000000 35 H 13.250283 5.575897 7.023544 4.254336 0.000000 36 H 8.606511 6.628861 5.417395 4.505788 5.822961 37 H 6.583055 10.696674 7.377577 6.956356 10.033141 38 H 4.568981 12.464721 9.390100 8.838486 11.407158 39 H 2.663520 14.570506 11.726213 11.011587 13.108744 40 H 2.667009 13.134242 11.431819 10.255644 11.027612 41 H 4.587230 10.723897 8.990735 7.845948 8.912953 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818444 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307554 4.943575 4.288181 0.000000 41 H 4.095053 4.776091 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472452 10.382559 8.888098 43 H 3.386475 6.145435 7.774575 9.896369 9.167226 41 42 43 41 H 0.000000 42 H 6.529724 0.000000 43 H 6.794874 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429617777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077124769 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000040 0.000023 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2503. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2043 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2565 1351. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000583 -0.000000088 -0.000000102 2 9 -0.000000896 0.000001086 0.000000345 3 9 0.000000500 -0.000000150 0.000000040 4 8 -0.000000799 -0.000000133 -0.000000203 5 1 -0.000000885 0.000000214 -0.000000060 6 7 -0.000001212 -0.000000499 -0.000000495 7 7 -0.000000503 -0.000000560 -0.000000387 8 7 -0.000000631 -0.000000623 -0.000000420 9 7 0.000000335 -0.000000051 -0.000000012 10 7 0.000001894 0.000000176 0.000000463 11 6 -0.000000836 -0.000000475 -0.000000408 12 6 -0.000001170 -0.000000543 -0.000000480 13 6 -0.000000371 -0.000000628 -0.000000332 14 6 -0.000000339 -0.000000036 -0.000000200 15 6 -0.000000227 0.000000075 0.000000111 16 6 -0.000000626 0.000000532 0.000000092 17 6 -0.000000580 0.000000796 0.000000266 18 6 -0.000000117 0.000000790 0.000000379 19 6 0.000000203 0.000000537 0.000000246 20 6 0.000000133 0.000000183 0.000000110 21 6 -0.000000006 -0.000000145 -0.000000101 22 6 -0.000000066 -0.000000043 0.000000014 23 6 -0.000000271 -0.000000016 -0.000000130 24 6 0.000000199 -0.000000043 0.000000086 25 6 0.000000549 0.000000025 0.000000118 26 6 0.000000448 0.000000011 0.000000067 27 6 0.000000767 0.000000091 0.000000197 28 6 0.000001253 0.000000088 0.000000298 29 6 0.000001368 0.000000114 0.000000351 30 6 0.000001026 0.000000052 0.000000228 31 6 0.000001600 0.000000135 0.000000359 32 1 -0.000000816 -0.000000478 -0.000000398 33 1 -0.000001344 -0.000000561 -0.000000522 34 1 -0.000000988 0.000000501 0.000000067 35 1 -0.000000069 0.000001062 0.000000513 36 1 0.000000356 -0.000000129 0.000000010 37 1 -0.000000461 -0.000000003 -0.000000104 38 1 0.000000077 -0.000000019 0.000000009 39 1 0.000000694 0.000000049 0.000000158 40 1 0.000001726 0.000000142 0.000000406 41 1 0.000001109 0.000000078 0.000000252 42 1 0.000000007 -0.000000687 -0.000000341 43 1 -0.000000452 -0.000000826 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 Search for a local minimum. Step number 231 out of a maximum of 236 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 231 DE= -7.28D-12 DEPred=-4.63D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.75921773D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 -0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 -0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 -0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 -0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 -0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08185 D81 0.09466 -0.00000 0.00000 -0.00005 -0.00005 0.09461 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.046660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230140 5.329647 7.763650 2 9 0 -0.202202 7.355347 1.467775 3 9 0 3.056408 10.102786 4.835385 4 8 0 2.796163 5.892594 5.092506 5 1 0 1.848821 5.714510 5.058417 6 7 0 4.823087 6.250514 1.485234 7 7 0 4.793582 8.246672 2.542665 8 7 0 4.713247 7.233150 3.432938 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905140 11 6 0 4.861751 7.604484 1.395130 12 6 0 4.718899 6.055219 2.782123 13 6 0 4.478857 7.502948 4.825539 14 6 0 2.993712 7.285386 5.184842 15 6 0 2.087084 8.056256 4.170714 16 6 0 1.292216 7.347450 3.270812 17 6 0 0.558517 8.047946 2.330413 18 6 0 0.530555 9.442672 2.312197 19 6 0 1.358788 10.109761 3.179680 20 6 0 2.142540 9.441786 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259808 7.094263 7.630108 23 6 0 1.764505 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071141 6.442371 12.153571 27 6 0 0.701853 6.923078 13.395558 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718276 9.178828 12.516165 30 6 0 1.087150 8.688148 11.278274 31 6 0 0.141119 8.796495 14.864433 32 1 0 4.948567 8.130797 0.459507 33 1 0 4.647517 5.110860 3.293013 34 1 0 1.282539 6.268983 3.235244 35 1 0 -0.184772 9.941772 1.667765 36 1 0 2.662067 8.883323 6.635868 37 1 0 1.583621 4.618165 9.986173 38 1 0 1.213148 5.378378 12.028447 39 1 0 0.553241 6.244524 14.222608 40 1 0 0.579366 10.239677 12.664865 41 1 0 1.240842 9.359631 10.446723 42 1 0 4.764458 8.531462 5.012097 43 1 0 5.076211 6.831570 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423375 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212065 10 N 9.328707 14.554879 11.565237 11.689669 11.570505 11 C 7.256604 5.070598 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833483 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301074 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364373 6.603397 4.428986 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724761 7.069510 6.342644 6.259058 26 C 4.674702 10.800053 8.419963 7.289485 7.174662 27 C 6.049221 11.969802 9.430325 8.624889 8.502005 28 C 6.750806 12.172615 9.283894 9.111701 9.004500 29 C 6.299868 11.235626 8.081767 8.380196 8.300461 30 C 4.993850 9.984221 6.884040 6.999970 6.936086 31 C 8.173382 13.478324 10.525546 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123838 7.666863 5.200232 5.055204 38 H 4.384649 10.836947 8.801011 7.132857 7.007024 39 H 6.735512 12.825380 10.453324 9.408152 9.270482 40 H 7.131294 11.589004 8.213114 9.008437 8.941292 41 H 4.941494 9.312412 5.944382 6.565593 6.533788 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642995 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959129 4.426220 6.114042 12.849003 20 C 4.903103 3.283760 3.448182 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863671 2.299955 7.750609 24 C 8.871696 7.989650 7.031740 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310495 10.463344 9.483654 3.708947 4.818798 27 C 12.621122 11.673878 10.744357 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046299 2.586861 29 C 12.128724 10.814238 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764410 2.821169 4.821624 31 C 14.401590 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697103 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178176 10.536920 9.464336 4.064024 5.616909 39 H 13.433998 12.586109 11.606033 5.807214 3.477360 40 H 12.605821 11.144084 10.552565 4.838313 3.483999 41 H 10.139397 8.736977 8.110037 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976773 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694704 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661736 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465743 10.063799 8.150913 7.278058 8.207483 27 C 12.719250 11.381337 9.383348 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543715 29 C 11.971815 10.977864 8.723318 7.906392 8.531141 30 C 10.634776 9.607627 7.385537 6.537020 7.205316 31 C 14.322269 13.208061 11.012203 10.203687 10.894511 32 H 1.077003 3.123351 4.435884 5.183143 4.686865 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774475 38 H 11.460161 9.911756 8.189050 7.324072 8.347381 39 H 13.599887 12.176749 10.261529 9.419156 10.328389 40 H 12.340582 11.502782 9.173371 8.396883 8.898941 41 H 9.905698 9.042240 6.747571 5.921355 6.465540 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647182 6.065108 5.450815 4.267666 23 C 6.403463 7.596331 8.192025 7.743258 6.631946 24 C 6.511741 7.600300 7.965219 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931486 9.966698 10.302751 9.698619 8.690238 27 C 10.150818 11.123097 11.367436 10.721505 9.768424 28 C 10.383598 11.254673 11.328235 10.592517 9.718875 29 C 9.442453 10.249584 10.209106 9.404619 8.571380 30 C 8.121513 8.986296 9.014968 8.226907 7.325936 31 C 11.740392 12.563288 12.574890 11.821203 10.999284 32 H 4.678245 4.772809 4.967123 4.919569 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976618 10.080030 10.554144 10.035332 8.985721 39 H 11.031970 12.028160 12.332338 11.727541 10.763998 40 H 9.855017 10.564327 10.383416 9.518041 8.774143 41 H 7.452866 8.249883 8.165900 7.306608 6.442627 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544074 1.468298 0.000000 26 C 6.015369 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202709 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944390 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550993 7.915311 35 H 5.999172 7.045127 9.116274 8.855914 9.879653 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197178 4.835819 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930710 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110160 5.919051 7.109615 43 H 2.833097 3.577476 5.319551 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421158 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435287 13.668745 13.850003 12.820170 11.500735 33 H 9.647428 10.996082 11.533886 10.819143 9.446565 34 H 8.922517 10.197893 10.571141 9.742746 8.401242 35 H 11.125432 12.142477 12.048388 10.912624 9.775032 36 H 6.239738 7.306053 7.292040 6.200286 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298926 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306957 9.453786 9.565324 8.549954 7.267194 43 H 7.827260 9.079457 9.443456 8.635702 7.310718 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254336 0.000000 36 H 8.606510 6.628863 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033141 38 H 4.568980 12.464733 9.390116 8.838463 11.407124 39 H 2.663520 14.570514 11.726224 11.011568 13.108714 40 H 2.667009 13.134232 11.431808 10.255662 11.027640 41 H 4.587230 10.723887 8.990721 7.845972 8.912988 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818442 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592717 2.210443 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521207 6.307560 4.943575 4.288181 0.000000 41 H 4.095042 4.776097 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472480 10.382579 8.888073 43 H 3.386477 6.145432 7.774609 9.896392 9.167199 41 42 43 41 H 0.000000 42 H 6.529693 0.000000 43 H 6.794840 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429372156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076879167 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2100 397. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000056 -0.000000201 2 9 -0.000000922 0.000001086 0.000000353 3 9 0.000000435 -0.000000164 -0.000000012 4 8 -0.000000830 -0.000000044 -0.000000203 5 1 -0.000000864 0.000000217 -0.000000076 6 7 -0.000001301 -0.000000501 -0.000000488 7 7 -0.000000421 -0.000000552 -0.000000335 8 7 -0.000000659 -0.000000554 -0.000000408 9 7 0.000000308 -0.000000030 0.000000103 10 7 0.000001884 0.000000177 0.000000458 11 6 -0.000000847 -0.000000544 -0.000000421 12 6 -0.000001065 -0.000000557 -0.000000492 13 6 -0.000000318 -0.000000575 -0.000000393 14 6 -0.000000386 -0.000000277 -0.000000091 15 6 -0.000000321 0.000000323 -0.000000030 16 6 -0.000000649 0.000000471 0.000000142 17 6 -0.000000538 0.000000775 0.000000284 18 6 -0.000000125 0.000000809 0.000000350 19 6 0.000000248 0.000000444 0.000000323 20 6 0.000000180 0.000000193 0.000000138 21 6 0.000000022 -0.000000100 -0.000000016 22 6 -0.000000023 -0.000000117 -0.000000111 23 6 -0.000000295 -0.000000038 -0.000000010 24 6 0.000000192 0.000000010 -0.000000022 25 6 0.000000562 0.000000022 0.000000120 26 6 0.000000438 0.000000025 0.000000134 27 6 0.000000805 0.000000038 0.000000171 28 6 0.000001240 0.000000119 0.000000300 29 6 0.000001352 0.000000089 0.000000300 30 6 0.000001005 0.000000087 0.000000245 31 6 0.000001612 0.000000140 0.000000387 32 1 -0.000000823 -0.000000474 -0.000000389 33 1 -0.000001329 -0.000000555 -0.000000550 34 1 -0.000000973 0.000000512 0.000000040 35 1 -0.000000059 0.000001075 0.000000499 36 1 0.000000376 -0.000000153 -0.000000002 37 1 -0.000000468 -0.000000014 -0.000000087 38 1 0.000000102 -0.000000020 0.000000007 39 1 0.000000706 0.000000057 0.000000165 40 1 0.000001713 0.000000137 0.000000407 41 1 0.000001092 0.000000063 0.000000251 42 1 0.000000004 -0.000000717 -0.000000341 43 1 -0.000000479 -0.000000828 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 232 out of a maximum of 236 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 232 DE= 7.73D-12 DEPred=-5.05D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.77760929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 -0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 -0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 -0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 -0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 -0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00001 -0.00001 3.12999 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00006 0.00006 -3.05945 D80 0.08185 0.00000 0.00000 0.00006 0.00006 0.08191 D81 0.09461 0.00000 0.00000 0.00006 0.00006 0.09467 D82 -3.04721 0.00000 0.00000 0.00006 0.00006 -3.04715 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00001 0.00001 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00001 -0.00001 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.631121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230120 5.329646 7.763646 2 9 0 -0.202200 7.355374 1.467773 3 9 0 3.056429 10.102784 4.835389 4 8 0 2.796151 5.892593 5.092503 5 1 0 1.848807 5.714516 5.058412 6 7 0 4.823077 6.250502 1.485234 7 7 0 4.793588 8.246659 2.542667 8 7 0 4.713247 7.233137 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200842 15.905142 11 6 0 4.861751 7.604472 1.395132 12 6 0 4.718890 6.055207 2.782123 13 6 0 4.478857 7.502935 4.825541 14 6 0 2.993710 7.285383 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347463 3.270811 17 6 0 0.558524 8.047966 2.330412 18 6 0 0.530573 9.442693 2.312197 19 6 0 1.358810 10.109774 3.179682 20 6 0 2.142556 9.441792 4.068040 21 6 0 2.642664 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630107 23 6 0 1.764488 5.490336 9.380834 24 6 0 1.654687 6.828316 9.751696 25 6 0 1.266118 7.316117 11.080968 26 6 0 1.071201 6.442377 12.153585 27 6 0 0.701914 6.923083 13.395573 28 6 0 0.522757 8.296409 13.582288 29 6 0 0.718215 9.178822 12.516151 30 6 0 1.087090 8.688143 11.278260 31 6 0 0.141119 8.796492 14.864435 32 1 0 4.948570 8.130786 0.459508 33 1 0 4.647502 5.110847 3.293011 34 1 0 1.282531 6.268997 3.235241 35 1 0 -0.184749 9.941799 1.667764 36 1 0 2.662079 8.883321 6.635870 37 1 0 1.583591 4.618167 9.986169 38 1 0 1.213260 5.378389 12.028474 39 1 0 0.553350 6.244533 14.222635 40 1 0 0.579258 10.239666 12.664839 41 1 0 1.240735 9.359623 10.446697 42 1 0 4.764466 8.531446 5.012101 43 1 0 5.076206 6.831551 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046827 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145333 5.402283 4.153182 4.679868 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342679 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554879 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105819 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839683 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515663 16 C 5.013663 2.341855 3.626588 2.774352 2.484316 17 C 6.301074 1.342583 4.091053 4.157133 3.814682 18 C 7.037323 2.367890 3.630725 5.046401 4.814430 19 C 6.679935 3.599181 2.371354 4.848654 4.804998 20 C 5.529459 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869294 2.389975 2.670428 22 C 1.769911 6.641084 4.182854 2.858516 2.947241 23 C 1.690541 8.364374 6.603397 4.428986 4.329052 24 C 2.555284 8.505833 6.071005 4.887392 4.827541 25 C 3.984971 9.724763 7.069511 6.342644 6.259060 26 C 4.674701 10.800079 8.419959 7.289485 7.174673 27 C 6.049220 11.969825 9.430323 8.624889 8.502015 28 C 6.750804 12.172616 9.283896 9.111701 9.004501 29 C 6.299867 11.235604 8.081773 8.380195 8.300453 30 C 4.993849 9.984197 6.884046 6.999969 6.936077 31 C 8.173380 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305497 5.159196 5.577370 6.049529 33 H 5.087061 5.647035 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987981 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123838 7.666864 5.200233 5.055206 38 H 4.384648 10.836992 8.801003 7.132856 7.007044 39 H 6.735512 12.825418 10.453320 9.408152 9.270497 40 H 7.131293 11.588965 8.213124 9.008437 8.941279 41 H 4.941493 9.312365 5.944393 6.565592 6.533771 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969372 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184306 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939903 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164162 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412905 4.433612 4.861375 6.833117 13.613072 19 C 5.455848 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063053 21 C 5.695691 4.534416 3.753941 2.374379 9.904353 22 C 6.711317 5.799150 4.863630 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750606 24 C 8.871694 7.989649 7.031739 1.340901 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310487 10.463334 9.483642 3.708945 4.818798 27 C 12.621115 11.673869 10.744347 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128730 10.814249 10.111909 4.202460 3.503208 30 C 10.761182 9.499664 8.764423 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106392 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331303 5.868821 7.741073 14.256655 36 H 6.175006 4.658646 4.145981 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688035 38 H 11.178160 10.536899 9.464312 4.064019 5.616910 39 H 13.433987 12.586095 11.606016 5.807212 3.477360 40 H 12.605832 11.144102 10.552585 4.838317 3.483999 41 H 10.139409 8.736998 8.110060 2.453995 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976776 43 H 4.005090 3.236683 2.078637 4.667741 11.943424 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563545 0.000000 16 C 4.040520 3.694704 3.549090 2.561728 1.394291 17 C 4.425969 4.635060 4.678861 3.828764 2.392340 18 C 4.793659 5.407207 5.066410 4.355815 2.792672 19 C 4.661732 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573288 1.390435 21 C 5.579798 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534411 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816648 24 C 8.984422 7.652581 5.718221 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465734 10.063789 8.150899 7.278056 8.207490 27 C 12.719243 11.381328 9.383336 8.532274 9.396853 28 C 12.955015 11.801444 9.641626 8.811633 9.543717 29 C 11.971823 10.977872 8.723332 7.906396 8.531136 30 C 10.634784 9.607636 7.385552 6.537024 7.205309 31 C 14.322269 13.208062 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240319 3.472691 3.777321 2.786058 2.171806 35 H 5.568176 6.355554 6.137494 5.434058 3.870563 36 H 5.825749 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987081 6.583049 5.670557 6.774476 38 H 11.460144 9.911737 8.189021 7.324065 8.347393 39 H 13.599875 12.176736 10.261509 9.419153 10.328400 40 H 12.340596 11.502797 9.173395 8.396888 8.898931 41 H 9.905713 9.042257 6.747601 5.921361 6.465526 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192027 7.743259 6.631947 24 C 6.511741 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809570 9.052883 8.381135 7.380230 26 C 8.931501 9.966719 10.302772 9.698632 8.690244 27 C 10.150831 11.123116 11.367455 10.721518 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442440 10.249567 10.209091 9.404610 8.571377 30 C 8.121498 8.986277 9.014951 8.226896 7.325931 31 C 11.740393 12.563289 12.574893 11.821207 10.999287 32 H 4.678241 4.772803 4.967117 4.919564 4.755412 33 H 4.032479 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892035 2.678722 37 H 7.254653 8.451325 9.125499 8.748516 7.655328 38 H 8.976645 10.080065 10.554178 10.035353 8.985730 39 H 11.031992 12.028191 12.332368 11.727560 10.764008 40 H 9.854995 10.564297 10.383388 9.518024 8.774137 41 H 7.452837 8.249844 8.165863 7.306584 6.442616 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015365 4.722243 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531303 4.952760 3.747542 2.414460 30 C 5.091320 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727994 6.605746 5.683722 4.215656 32 H 6.483436 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322654 8.772072 34 H 3.866933 4.577223 6.213446 6.550995 7.915312 35 H 5.999174 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197170 4.835814 2.706729 2.735116 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930717 6.169791 5.894540 4.613053 3.395227 41 H 4.456357 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110160 5.919049 7.109614 43 H 2.833096 3.577476 5.319551 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708856 2.445753 1.428157 2.448193 3.710425 32 H 12.435279 13.668739 13.850003 12.820176 11.500741 33 H 9.647418 10.996073 11.533886 10.819151 9.446575 34 H 8.922533 10.197907 10.571142 9.742733 8.401227 35 H 11.125458 12.142501 12.048392 10.912606 9.775011 36 H 6.239734 7.306050 7.292042 6.200293 4.906166 37 H 2.878885 4.208804 5.252324 5.286706 4.298920 38 H 1.080695 2.125209 3.377272 3.863443 3.396057 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306939 9.453771 9.565325 8.549972 7.267214 43 H 7.827238 9.079439 9.443456 8.635722 7.310740 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960926 3.559168 0.000000 35 H 13.250284 5.575896 7.023544 4.254336 0.000000 36 H 8.606512 6.628861 5.417395 4.505788 5.822962 37 H 6.583054 10.696674 7.377577 6.956357 10.033142 38 H 4.568981 12.464718 9.390096 8.838491 11.407166 39 H 2.663520 14.570504 11.726210 11.011591 13.108751 40 H 2.667009 13.134244 11.431822 10.255639 11.027606 41 H 4.587230 10.723899 8.990738 7.845942 8.912945 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784521 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592707 2.210451 0.000000 39 H 8.304754 4.653398 2.449496 0.000000 40 H 6.521218 6.307552 4.943575 4.288181 0.000000 41 H 4.095055 4.776090 4.284039 4.943075 2.476325 42 H 2.679641 7.083295 8.472445 10.382554 8.888104 43 H 3.386475 6.145434 7.774567 9.896362 9.167232 41 42 43 41 H 0.000000 42 H 6.529732 0.000000 43 H 6.794882 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429659174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5077166159 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000051 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1709 537. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000095 -0.000000117 2 9 -0.000000896 0.000001085 0.000000342 3 9 0.000000481 -0.000000171 0.000000022 4 8 -0.000000799 -0.000000153 -0.000000205 5 1 -0.000000881 0.000000218 -0.000000057 6 7 -0.000001201 -0.000000507 -0.000000500 7 7 -0.000000515 -0.000000568 -0.000000388 8 7 -0.000000628 -0.000000635 -0.000000428 9 7 0.000000339 -0.000000064 -0.000000026 10 7 0.000001898 0.000000171 0.000000451 11 6 -0.000000835 -0.000000456 -0.000000406 12 6 -0.000001185 -0.000000532 -0.000000468 13 6 -0.000000364 -0.000000635 -0.000000330 14 6 -0.000000336 -0.000000017 -0.000000200 15 6 -0.000000226 0.000000087 0.000000114 16 6 -0.000000627 0.000000537 0.000000080 17 6 -0.000000582 0.000000779 0.000000268 18 6 -0.000000110 0.000000804 0.000000385 19 6 0.000000225 0.000000510 0.000000268 20 6 0.000000138 0.000000213 0.000000112 21 6 -0.000000012 -0.000000147 -0.000000100 22 6 -0.000000069 -0.000000023 0.000000022 23 6 -0.000000272 -0.000000010 -0.000000136 24 6 0.000000197 -0.000000021 0.000000112 25 6 0.000000548 0.000000032 0.000000111 26 6 0.000000457 0.000000014 0.000000046 27 6 0.000000774 0.000000046 0.000000193 28 6 0.000001267 0.000000072 0.000000258 29 6 0.000001377 0.000000144 0.000000306 30 6 0.000001027 0.000000035 0.000000217 31 6 0.000001568 0.000000174 0.000000458 32 1 -0.000000815 -0.000000479 -0.000000402 33 1 -0.000001346 -0.000000562 -0.000000520 34 1 -0.000000989 0.000000499 0.000000070 35 1 -0.000000077 0.000001063 0.000000508 36 1 0.000000354 -0.000000132 0.000000009 37 1 -0.000000463 -0.000000019 -0.000000096 38 1 0.000000077 -0.000000023 0.000000012 39 1 0.000000693 0.000000045 0.000000172 40 1 0.000001721 0.000000151 0.000000413 41 1 0.000001107 0.000000078 0.000000257 42 1 0.000000006 -0.000000683 -0.000000340 43 1 -0.000000451 -0.000000824 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 233 out of a maximum of 236 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 233 DE= 9.09D-13 DEPred=-7.63D-12 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.45997147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 -0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 -0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 -0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23328 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 -0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.12999 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 -0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 -0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D77 -3.12376 0.00000 0.00000 -0.00000 -0.00000 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05945 -0.00000 0.00000 -0.00004 -0.00004 -3.05949 D80 0.08191 -0.00000 0.00000 -0.00004 -0.00004 0.08187 D81 0.09467 -0.00000 0.00000 -0.00004 -0.00004 0.09463 D82 -3.04715 -0.00000 0.00000 -0.00004 -0.00004 -3.04720 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.748619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230135 5.329646 7.763649 2 9 0 -0.202201 7.355356 1.467774 3 9 0 3.056415 10.102785 4.835386 4 8 0 2.796159 5.892593 5.092505 5 1 0 1.848816 5.714512 5.058416 6 7 0 4.823084 6.250510 1.485234 7 7 0 4.793584 8.246668 2.542666 8 7 0 4.713246 7.233146 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200844 15.905141 11 6 0 4.861751 7.604480 1.395131 12 6 0 4.718895 6.055215 2.782123 13 6 0 4.478856 7.502944 4.825540 14 6 0 2.993711 7.285385 5.184842 15 6 0 2.087086 8.056258 4.170713 16 6 0 1.292215 7.347454 3.270811 17 6 0 0.558519 8.047952 2.330413 18 6 0 0.530561 9.442679 2.312196 19 6 0 1.358795 10.109765 3.179680 20 6 0 2.142546 9.441788 4.068038 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259806 7.094263 7.630108 23 6 0 1.764501 5.490336 9.380836 24 6 0 1.654691 6.828316 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071160 6.442373 12.153575 27 6 0 0.701872 6.923080 13.395563 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718257 9.178826 12.516161 30 6 0 1.087131 8.688146 11.278270 31 6 0 0.141119 8.796494 14.864434 32 1 0 4.948570 8.130794 0.459508 33 1 0 4.647511 5.110856 3.293012 34 1 0 1.282536 6.268988 3.235243 35 1 0 -0.184764 9.941781 1.667764 36 1 0 2.662069 8.883323 6.635868 37 1 0 1.583613 4.618166 9.986172 38 1 0 1.213183 5.378382 12.028456 39 1 0 0.553276 6.244527 14.222617 40 1 0 0.579332 10.239674 12.664857 41 1 0 1.240808 9.359629 10.446715 42 1 0 4.764460 8.531457 5.012098 43 1 0 5.076209 6.831563 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046829 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854915 5.145335 5.402282 4.153183 4.679871 7 N 6.506839 5.187263 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212065 10 N 9.328706 14.554879 11.565238 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615690 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515664 16 C 5.013665 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679936 3.599181 2.371354 4.848655 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364375 6.603397 4.428985 4.329051 24 C 2.555285 8.505833 6.071005 4.887392 4.827539 25 C 3.984971 9.724763 7.069510 6.342644 6.259058 26 C 4.674702 10.800062 8.419962 7.289485 7.174665 27 C 6.049220 11.969810 9.430325 8.624889 8.502007 28 C 6.750805 12.172616 9.283895 9.111701 9.004499 29 C 6.299868 11.235619 8.081769 8.380195 8.300458 30 C 4.993850 9.984214 6.884042 6.999970 6.936082 31 C 8.173381 13.478325 10.525548 10.534347 10.419829 32 H 8.281715 5.305501 5.159196 5.577372 6.049533 33 H 5.087059 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016442 2.594204 4.534864 6.083640 5.788072 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123840 7.666863 5.200232 5.055204 38 H 4.384648 10.836962 8.801008 7.132856 7.007030 39 H 6.735512 12.825393 10.453323 9.408152 9.270486 40 H 7.131294 11.588992 8.213117 9.008437 8.941287 41 H 4.941494 9.312398 5.944386 6.565593 6.533782 42 H 4.923965 6.213950 2.327599 3.293065 4.054418 43 H 3.969370 6.626720 3.891766 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286044 13.537417 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134281 14 C 4.254958 3.338368 2.455340 3.765428 11.339975 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547984 12.852852 17 C 4.704428 4.245035 4.375070 6.593153 13.642996 18 C 5.412907 4.433614 4.861374 6.833116 13.613071 19 C 5.455849 3.959128 4.426220 6.114043 12.849005 20 C 4.903102 3.283760 3.448181 5.019283 12.063051 21 C 5.695692 4.534417 3.753941 2.374379 9.904352 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750608 24 C 8.871695 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285016 8.389393 2.432669 5.374358 26 C 11.310493 10.463341 9.483650 3.708946 4.818798 27 C 12.621119 11.673875 10.744354 4.846358 3.499171 28 C 13.000662 11.837047 11.031772 5.046300 2.586861 29 C 12.128726 10.814241 10.111901 4.202458 3.503208 30 C 10.761178 9.499656 8.764414 2.821170 4.821624 31 C 14.401591 13.182325 12.410781 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754417 13.085426 35 H 6.223933 5.331306 5.868821 7.741072 14.256653 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688039 38 H 11.178171 10.536913 9.464328 4.064023 5.616910 39 H 13.433994 12.586105 11.606027 5.807213 3.477360 40 H 12.605825 11.144090 10.552572 4.838314 3.483999 41 H 10.139401 8.736984 8.110044 2.453991 5.639726 42 H 4.200586 2.485970 2.044989 4.783577 11.976774 43 H 4.005090 3.236683 2.078638 4.667741 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950535 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425972 4.635059 4.678861 3.828764 2.392340 18 C 4.793662 5.407207 5.066410 4.355814 2.792673 19 C 4.661734 5.280880 4.386246 3.830241 2.393626 20 C 4.232518 4.445225 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534410 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984423 7.652581 5.718222 4.781010 5.730810 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465740 10.063795 8.150908 7.278057 8.207485 27 C 12.719248 11.381334 9.383344 8.532276 9.396848 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971818 10.977866 8.723322 7.906393 8.531140 30 C 10.634779 9.607629 7.385541 6.537021 7.205314 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240322 3.472691 3.777321 2.786058 2.171806 35 H 5.568180 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460155 9.911750 8.189040 7.324070 8.347385 39 H 13.599883 12.176745 10.261523 9.419155 10.328393 40 H 12.340587 11.502787 9.173378 8.396885 8.898938 41 H 9.905703 9.042245 6.747580 5.921356 6.465536 42 H 3.735131 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146576 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975114 4.246235 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192026 7.743259 6.631947 24 C 6.511742 7.600301 7.965221 7.351658 6.274729 25 C 7.810264 8.809569 9.052882 8.381134 7.380230 26 C 8.931491 9.966705 10.302759 9.698624 8.690240 27 C 10.150822 11.123104 11.367442 10.721510 9.768427 28 C 10.383599 11.254674 11.328237 10.592519 9.718876 29 C 9.442449 10.249579 10.209101 9.404617 8.571379 30 C 8.121509 8.986291 9.014964 8.226904 7.325935 31 C 11.740393 12.563289 12.574891 11.821205 10.999286 32 H 4.678245 4.772808 4.967122 4.919568 4.755414 33 H 4.032477 5.125718 6.056069 5.984779 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944490 4.864126 4.852870 3.892033 2.678720 37 H 7.254654 8.451326 9.125500 8.748517 7.655328 38 H 8.976627 10.080042 10.554155 10.035339 8.985724 39 H 11.031977 12.028171 12.332348 11.727548 10.764002 40 H 9.855010 10.564318 10.383408 9.518036 8.774141 41 H 7.452857 8.249871 8.165889 7.306601 6.442624 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208142 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453189 5.531301 4.952762 3.747542 2.414461 30 C 5.091317 4.150266 3.779560 2.472148 1.397651 31 C 8.775978 7.727994 6.605747 5.683723 4.215656 32 H 6.483437 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550994 7.915311 35 H 5.999172 7.045128 9.116276 8.855915 9.879655 36 H 1.080493 2.085921 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197175 4.835817 2.706728 2.735117 2.157627 39 H 8.142067 6.862613 5.047644 4.641449 3.395056 40 H 6.930712 6.169789 5.894542 4.613053 3.395227 41 H 4.456351 3.755464 4.047441 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919050 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435284 13.668743 13.850003 12.820172 11.500737 33 H 9.647425 10.996079 11.533886 10.819145 9.446568 34 H 8.922522 10.197897 10.571141 9.742742 8.401237 35 H 11.125441 12.142485 12.048390 10.912619 9.775026 36 H 6.239737 7.306052 7.292041 6.200288 4.906161 37 H 2.878884 4.208805 5.252327 5.286711 4.298924 38 H 1.080695 2.125209 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306951 9.453781 9.565324 8.549960 7.267200 43 H 7.827253 9.079451 9.443455 8.635708 7.310724 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250282 5.575902 7.023543 4.254336 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583058 10.696674 7.377575 6.956357 10.033143 38 H 4.568981 12.464728 9.390109 8.838472 11.407138 39 H 2.663520 14.570511 11.726220 11.011576 13.108727 40 H 2.667009 13.134236 11.431812 10.255655 11.027630 41 H 4.587230 10.723891 8.990726 7.845962 8.912975 42 H 10.886416 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592714 2.210445 0.000000 39 H 8.304758 4.653397 2.449495 0.000000 40 H 6.521210 6.307557 4.943575 4.288181 0.000000 41 H 4.095046 4.776095 4.284039 4.943075 2.476325 42 H 2.679643 7.083293 8.472469 10.382571 8.888083 43 H 3.386477 6.145431 7.774595 9.896382 9.167209 41 42 43 41 H 0.000000 42 H 6.529705 0.000000 43 H 6.794853 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367599 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429429035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076936035 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2830 1362. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000062 -0.000000178 2 9 -0.000000920 0.000001084 0.000000352 3 9 0.000000478 -0.000000131 0.000000025 4 8 -0.000000820 -0.000000034 -0.000000202 5 1 -0.000000874 0.000000208 -0.000000076 6 7 -0.000001296 -0.000000497 -0.000000495 7 7 -0.000000427 -0.000000558 -0.000000347 8 7 -0.000000656 -0.000000551 -0.000000408 9 7 0.000000314 -0.000000025 0.000000079 10 7 0.000001888 0.000000173 0.000000449 11 6 -0.000000845 -0.000000535 -0.000000417 12 6 -0.000001068 -0.000000561 -0.000000490 13 6 -0.000000342 -0.000000583 -0.000000377 14 6 -0.000000375 -0.000000226 -0.000000121 15 6 -0.000000312 0.000000248 -0.000000010 16 6 -0.000000632 0.000000486 0.000000155 17 6 -0.000000534 0.000000823 0.000000285 18 6 -0.000000121 0.000000806 0.000000365 19 6 0.000000202 0.000000447 0.000000267 20 6 0.000000140 0.000000156 0.000000116 21 6 0.000000023 -0.000000112 -0.000000039 22 6 -0.000000031 -0.000000103 -0.000000086 23 6 -0.000000291 -0.000000052 -0.000000016 24 6 0.000000193 -0.000000003 -0.000000023 25 6 0.000000558 0.000000018 0.000000135 26 6 0.000000438 0.000000024 0.000000120 27 6 0.000000800 0.000000035 0.000000173 28 6 0.000001242 0.000000114 0.000000298 29 6 0.000001354 0.000000101 0.000000310 30 6 0.000001014 0.000000079 0.000000235 31 6 0.000001606 0.000000146 0.000000400 32 1 -0.000000823 -0.000000476 -0.000000388 33 1 -0.000001329 -0.000000557 -0.000000546 34 1 -0.000000976 0.000000513 0.000000041 35 1 -0.000000047 0.000001063 0.000000513 36 1 0.000000374 -0.000000150 0.000000002 37 1 -0.000000464 -0.000000007 -0.000000093 38 1 0.000000097 -0.000000016 0.000000009 39 1 0.000000702 0.000000057 0.000000167 40 1 0.000001715 0.000000141 0.000000411 41 1 0.000001096 0.000000068 0.000000249 42 1 0.000000008 -0.000000720 -0.000000342 43 1 -0.000000473 -0.000000829 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000013 Search for a local minimum. Step number 234 out of a maximum of 236 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 234 DE= -2.96D-11 DEPred=-3.75D-12 R= 7.89D+00 Trust test= 7.89D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.67359927D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 -0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 -0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 0.00000 0.00000 2.57005 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 -0.00000 -0.00000 2.69883 R44 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 -0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 -0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 -0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23329 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 -0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 -0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 -0.00000 -0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D41 1.94955 -0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 -0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00000 0.00000 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05949 0.00000 0.00000 0.00003 0.00003 -3.05946 D80 0.08187 0.00000 0.00000 0.00003 0.00003 0.08190 D81 0.09463 0.00000 0.00000 0.00003 0.00003 0.09466 D82 -3.04720 0.00000 0.00000 0.00003 0.00003 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13080 0.00000 0.00000 0.00000 0.00000 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.469389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230123 5.329646 7.763647 2 9 0 -0.202200 7.355371 1.467773 3 9 0 3.056426 10.102784 4.835388 4 8 0 2.796152 5.892593 5.092504 5 1 0 1.848808 5.714516 5.058413 6 7 0 4.823078 6.250503 1.485234 7 7 0 4.793588 8.246661 2.542667 8 7 0 4.713247 7.233138 3.432940 9 7 0 1.924709 7.702227 8.771194 10 7 0 -0.168759 9.200843 15.905142 11 6 0 4.861751 7.604473 1.395132 12 6 0 4.718891 6.055208 2.782123 13 6 0 4.478857 7.502936 4.825541 14 6 0 2.993710 7.285384 5.184842 15 6 0 2.087089 8.056262 4.170714 16 6 0 1.292216 7.347461 3.270810 17 6 0 0.558523 8.047964 2.330412 18 6 0 0.530571 9.442690 2.312196 19 6 0 1.358807 10.109772 3.179682 20 6 0 2.142554 9.441791 4.068039 21 6 0 2.642663 7.810296 6.510544 22 6 0 2.259803 7.094262 7.630108 23 6 0 1.764491 5.490336 9.380834 24 6 0 1.654688 6.828316 9.751696 25 6 0 1.266119 7.316117 11.080968 26 6 0 1.071193 6.442376 12.153584 27 6 0 0.701906 6.923082 13.395571 28 6 0 0.522758 8.296409 13.582288 29 6 0 0.718223 9.178823 12.516153 30 6 0 1.087097 8.688143 11.278261 31 6 0 0.141119 8.796493 14.864435 32 1 0 4.948571 8.130787 0.459508 33 1 0 4.647503 5.110849 3.293011 34 1 0 1.282532 6.268995 3.235241 35 1 0 -0.184752 9.941796 1.667764 36 1 0 2.662077 8.883321 6.635870 37 1 0 1.583596 4.618167 9.986169 38 1 0 1.213246 5.378388 12.028471 39 1 0 0.553337 6.244532 14.222632 40 1 0 0.579272 10.239668 12.664842 41 1 0 1.240748 9.359624 10.446700 42 1 0 4.764465 8.531448 5.012100 43 1 0 5.076206 6.831553 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758952 4.448790 4.556861 0.964538 0.000000 6 N 6.854915 5.145334 5.402283 4.153182 4.679869 7 N 6.506839 5.187262 3.423375 4.004129 4.627360 8 N 5.342678 5.295133 3.598164 2.868182 3.626760 9 N 2.595683 7.614723 4.747002 4.191295 4.212066 10 N 9.328705 14.554880 11.565240 11.689669 11.570505 11 C 7.256603 5.070594 4.619104 4.568128 5.105820 12 C 5.615691 5.256907 4.833483 3.010187 3.678986 13 C 4.290975 5.762697 2.963548 2.344349 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512656 3.610814 2.360013 2.456406 2.515663 16 C 5.013664 2.341855 3.626588 2.774353 2.484317 17 C 6.301074 1.342583 4.091053 4.157133 3.814683 18 C 7.037324 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848654 4.804999 20 C 5.529460 4.075832 1.364147 3.751470 3.867778 21 C 2.809641 5.807731 2.869293 2.389975 2.670428 22 C 1.769911 6.641085 4.182854 2.858516 2.947241 23 C 1.690541 8.364375 6.603397 4.428986 4.329052 24 C 2.555285 8.505834 6.071005 4.887392 4.827540 25 C 3.984971 9.724763 7.069510 6.342644 6.259059 26 C 4.674701 10.800076 8.419960 7.289485 7.174672 27 C 6.049220 11.969823 9.430324 8.624889 8.502013 28 C 6.750805 12.172616 9.283896 9.111701 9.004500 29 C 6.299867 11.235607 8.081773 8.380195 8.300454 30 C 4.993849 9.984200 6.884045 6.999969 6.936078 31 C 8.173381 13.478325 10.525549 10.534347 10.419830 32 H 8.281714 5.305498 5.159196 5.577371 6.049530 33 H 5.087060 5.647034 5.461673 2.697554 3.363592 34 H 4.720886 2.551193 4.517201 2.425314 1.987982 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103109 2.210053 3.368146 3.631956 37 H 2.421530 9.123839 7.666864 5.200233 5.055206 38 H 4.384648 10.836987 8.801004 7.132856 7.007041 39 H 6.735512 12.825414 10.453321 9.408152 9.270495 40 H 7.131293 11.588970 8.213123 9.008437 8.941280 41 H 4.941493 9.312371 5.944392 6.565592 6.533773 42 H 4.923966 6.213950 2.327600 3.293065 4.054418 43 H 3.969371 6.626720 3.891767 2.490170 3.436477 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974538 6.879057 6.040939 0.000000 10 N 15.542094 14.286045 13.537418 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440040 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134282 14 C 4.254957 3.338368 2.455340 3.765428 11.339975 15 C 4.237712 3.164163 2.849307 4.616939 12.003988 16 C 4.105921 3.687595 3.426778 5.547984 12.852852 17 C 4.704426 4.245033 4.375070 6.593153 13.642997 18 C 5.412906 4.433613 4.861375 6.833117 13.613072 19 C 5.455849 3.959127 4.426220 6.114044 12.849006 20 C 4.903102 3.283759 3.448182 5.019283 12.063052 21 C 5.695691 4.534416 3.753941 2.374379 9.904352 22 C 6.711317 5.799150 4.863629 1.335660 8.877601 23 C 8.501371 7.970777 6.863671 2.299955 7.750607 24 C 8.871695 7.989649 7.031739 1.340902 6.842422 25 C 10.289101 9.285016 8.389393 2.432669 5.374358 26 C 11.310488 10.463335 9.483643 3.708945 4.818798 27 C 12.621115 11.673870 10.744348 4.846357 3.499171 28 C 13.000661 11.837047 11.031773 5.046300 2.586861 29 C 12.128729 10.814247 10.111908 4.202459 3.503208 30 C 10.761181 9.499662 8.764421 2.821172 4.821624 31 C 14.401590 13.182327 12.410782 6.442530 1.158704 32 H 2.145537 2.092127 3.114875 8.855028 16.306431 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949472 4.088805 3.569098 5.754417 13.085426 35 H 6.223931 5.331304 5.868821 7.741073 14.256655 36 H 6.175007 4.658646 4.145982 2.549177 9.697106 37 H 9.242547 8.881202 7.718654 3.332259 7.688036 38 H 11.178162 10.536902 9.464315 4.064020 5.616910 39 H 13.433988 12.586097 11.606018 5.807212 3.477361 40 H 12.605831 11.144100 10.552583 4.838316 3.483999 41 H 10.139408 8.736995 8.110057 2.453994 5.639726 42 H 4.200587 2.485971 2.044989 4.783577 11.976775 43 H 4.005090 3.236683 2.078638 4.667741 11.943423 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237133 3.203535 1.543401 0.000000 15 C 3.950534 3.585914 2.540772 1.563544 0.000000 16 C 4.040521 3.694704 3.549090 2.561728 1.394291 17 C 4.425970 4.635060 4.678861 3.828764 2.392340 18 C 4.793660 5.407208 5.066410 4.355814 2.792672 19 C 4.661733 5.280881 4.386246 3.830241 2.393626 20 C 4.232517 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614344 2.511038 1.468418 2.417430 22 C 6.775350 5.534410 3.599557 2.560170 3.594813 23 C 8.822360 7.251934 5.671776 4.726471 5.816649 24 C 8.984423 7.652581 5.718221 4.781010 5.730811 25 C 10.335722 9.076473 7.034697 6.144088 6.998101 26 C 11.465735 10.063790 8.150900 7.278056 8.207490 27 C 12.719244 11.381329 9.383337 8.532275 9.396852 28 C 12.955015 11.801444 9.641625 8.811633 9.543717 29 C 11.971822 10.977871 8.723330 7.906395 8.531137 30 C 10.634783 9.607634 7.385550 6.537023 7.205310 31 C 14.322269 13.208061 11.012205 10.203688 10.894513 32 H 1.077003 3.123351 4.435884 5.183142 4.686862 33 H 3.141021 1.076066 2.845904 3.323049 4.000193 34 H 4.240320 3.472691 3.777321 2.786058 2.171806 35 H 5.568177 6.355554 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912635 2.183774 2.663012 37 H 9.668002 7.987080 6.583048 5.670557 6.774476 38 H 11.460146 9.911739 8.189025 7.324066 8.347392 39 H 13.599877 12.176737 10.261511 9.419153 10.328399 40 H 12.340594 11.502795 9.173392 8.396888 8.898933 41 H 9.905711 9.042255 6.747597 5.921360 6.465528 42 H 3.735132 3.332663 1.083611 2.172116 2.846415 43 H 4.123495 2.791763 1.088563 2.146575 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676925 4.975115 4.246236 2.979549 22 C 4.472562 5.647183 6.065108 5.450815 4.267666 23 C 6.403464 7.596333 8.192027 7.743259 6.631947 24 C 6.511742 7.600301 7.965222 7.351658 6.274729 25 C 7.810264 8.809570 9.052884 8.381135 7.380230 26 C 8.931500 9.966717 10.302770 9.698631 8.690244 27 C 10.150830 11.123114 11.367453 10.721517 9.768430 28 C 10.383599 11.254675 11.328238 10.592520 9.718877 29 C 9.442442 10.249569 10.209093 9.404611 8.571377 30 C 8.121501 8.986280 9.014953 8.226898 7.325932 31 C 11.740394 12.563290 12.574893 11.821207 10.999287 32 H 4.678242 4.772804 4.967119 4.919566 4.755413 33 H 4.032478 5.125720 6.056070 5.984781 5.062855 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139664 1.084475 2.167184 3.380485 36 H 3.944491 4.864127 4.852872 3.892034 2.678721 37 H 7.254654 8.451325 9.125500 8.748516 7.655328 38 H 8.976642 10.080062 10.554174 10.035350 8.985729 39 H 11.031990 12.028187 12.332365 11.727558 10.764007 40 H 9.854998 10.564301 10.383392 9.518026 8.774137 41 H 7.452841 8.249849 8.165868 7.306587 6.442617 42 H 4.060841 5.011503 5.103499 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527811 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015366 4.722244 3.012504 2.501695 1.397113 27 C 7.208141 5.974690 4.393172 3.767572 2.414581 28 C 7.398640 6.315927 5.202707 4.255584 2.787500 29 C 6.453192 5.531302 4.952761 3.747542 2.414461 30 C 5.091319 4.150268 3.779558 2.472148 1.397651 31 C 8.775979 7.727995 6.605746 5.683723 4.215656 32 H 6.483437 7.727959 9.833636 9.944388 11.271182 33 H 4.653914 5.333427 6.746656 7.322653 8.772072 34 H 3.866933 4.577224 6.213446 6.550995 7.915312 35 H 5.999173 7.045129 9.116276 8.855916 9.879657 36 H 1.080493 2.085921 4.455652 3.866038 4.915661 37 H 4.836454 3.484154 1.076955 2.223688 2.928875 38 H 6.197171 4.835815 2.706729 2.735117 2.157626 39 H 8.142064 6.862612 5.047644 4.641448 3.395056 40 H 6.930716 6.169791 5.894540 4.613053 3.395227 41 H 4.456356 3.755467 4.047439 2.657423 2.139827 42 H 2.695818 3.897794 6.110159 5.919049 7.109614 43 H 2.833097 3.577476 5.319550 5.504430 6.824492 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448193 3.710425 32 H 12.435280 13.668739 13.850003 12.820176 11.500741 33 H 9.647419 10.996074 11.533886 10.819150 9.446573 34 H 8.922531 10.197905 10.571142 9.742735 8.401229 35 H 11.125455 12.142498 12.048392 10.912609 9.775014 36 H 6.239735 7.306050 7.292042 6.200292 4.906165 37 H 2.878885 4.208804 5.252324 5.286707 4.298921 38 H 1.080695 2.125209 3.377272 3.863443 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384160 3.863021 3.387897 2.142045 1.079810 42 H 8.306941 9.453773 9.565325 8.549970 7.267212 43 H 7.827241 9.079441 9.443456 8.635719 7.310737 31 32 33 34 35 31 C 0.000000 32 H 15.200548 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955301 4.960927 3.559167 0.000000 35 H 13.250284 5.575898 7.023544 4.254336 0.000000 36 H 8.606512 6.628862 5.417395 4.505787 5.822961 37 H 6.583055 10.696674 7.377576 6.956358 10.033142 38 H 4.568981 12.464720 9.390099 8.838488 11.407161 39 H 2.663520 14.570505 11.726212 11.011589 13.108747 40 H 2.667009 13.134243 11.431820 10.255642 11.027610 41 H 4.587230 10.723898 8.990736 7.845946 8.912951 42 H 10.886417 4.573895 3.830071 4.516611 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592709 2.210450 0.000000 39 H 8.304755 4.653398 2.449496 0.000000 40 H 6.521216 6.307553 4.943575 4.288181 0.000000 41 H 4.095054 4.776091 4.284039 4.943076 2.476325 42 H 2.679642 7.083295 8.472450 10.382557 8.888100 43 H 3.386476 6.145433 7.774572 9.896366 9.167228 41 42 43 41 H 0.000000 42 H 6.529727 0.000000 43 H 6.794876 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367600 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429376169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076883162 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2043 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3029 2901. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000088 -0.000000126 2 9 -0.000000899 0.000001084 0.000000347 3 9 0.000000503 -0.000000147 0.000000043 4 8 -0.000000807 -0.000000121 -0.000000203 5 1 -0.000000883 0.000000213 -0.000000062 6 7 -0.000001219 -0.000000503 -0.000000495 7 7 -0.000000496 -0.000000562 -0.000000380 8 7 -0.000000633 -0.000000605 -0.000000422 9 7 0.000000329 -0.000000044 0.000000003 10 7 0.000001893 0.000000175 0.000000460 11 6 -0.000000839 -0.000000484 -0.000000402 12 6 -0.000001159 -0.000000543 -0.000000485 13 6 -0.000000369 -0.000000616 -0.000000340 14 6 -0.000000342 -0.000000070 -0.000000186 15 6 -0.000000235 0.000000108 0.000000094 16 6 -0.000000631 0.000000522 0.000000096 17 6 -0.000000572 0.000000795 0.000000271 18 6 -0.000000118 0.000000799 0.000000376 19 6 0.000000211 0.000000506 0.000000260 20 6 0.000000124 0.000000184 0.000000099 21 6 -0.000000001 -0.000000142 -0.000000093 22 6 -0.000000062 -0.000000050 0.000000005 23 6 -0.000000274 -0.000000018 -0.000000110 24 6 0.000000203 -0.000000032 0.000000066 25 6 0.000000548 0.000000025 0.000000121 26 6 0.000000447 0.000000013 0.000000070 27 6 0.000000771 0.000000066 0.000000191 28 6 0.000001253 0.000000090 0.000000292 29 6 0.000001372 0.000000121 0.000000332 30 6 0.000001026 0.000000055 0.000000225 31 6 0.000001594 0.000000146 0.000000389 32 1 -0.000000817 -0.000000478 -0.000000397 33 1 -0.000001342 -0.000000561 -0.000000526 34 1 -0.000000985 0.000000503 0.000000063 35 1 -0.000000068 0.000001062 0.000000511 36 1 0.000000358 -0.000000129 0.000000009 37 1 -0.000000463 -0.000000007 -0.000000100 38 1 0.000000079 -0.000000021 0.000000008 39 1 0.000000693 0.000000050 0.000000163 40 1 0.000001725 0.000000144 0.000000409 41 1 0.000001109 0.000000076 0.000000253 42 1 0.000000007 -0.000000689 -0.000000340 43 1 -0.000000455 -0.000000827 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 235 out of a maximum of 236 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 235 DE= 5.91D-12 DEPred=-2.47D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.10580991D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 0.00000 0.00000 0.00000 0.00000 3.34465 R2 3.19466 -0.00000 0.00000 -0.00000 -0.00000 3.19466 R3 2.53711 -0.00000 0.00000 -0.00000 -0.00000 2.53711 R4 2.57786 0.00000 0.00000 0.00000 0.00000 2.57786 R5 1.82271 0.00000 0.00000 0.00000 0.00000 1.82271 R6 2.66406 0.00000 0.00000 0.00000 0.00000 2.66406 R7 2.56533 0.00000 0.00000 0.00000 0.00000 2.56533 R8 2.48620 0.00000 0.00000 0.00000 0.00000 2.48620 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48834 -0.00000 0.00000 -0.00000 -0.00000 2.48834 R11 2.54315 -0.00000 0.00000 -0.00000 -0.00000 2.54315 R12 2.71692 0.00000 0.00000 0.00000 0.00000 2.71692 R13 2.52403 -0.00000 0.00000 -0.00000 -0.00000 2.52403 R14 2.53394 0.00000 0.00000 0.00000 0.00000 2.53394 R15 2.18963 0.00000 0.00000 0.00000 0.00000 2.18963 R16 2.03524 0.00000 0.00000 0.00000 0.00000 2.03524 R17 2.03347 0.00000 0.00000 0.00000 0.00000 2.03347 R18 2.91661 -0.00000 0.00000 -0.00000 -0.00000 2.91661 R19 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R20 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R21 2.95467 -0.00000 0.00000 -0.00000 -0.00000 2.95467 R22 2.77491 -0.00000 0.00000 0.00000 0.00000 2.77491 R23 2.63483 0.00000 0.00000 0.00000 0.00000 2.63483 R24 2.62754 0.00000 0.00000 0.00000 0.00000 2.62754 R25 2.61395 0.00000 0.00000 -0.00000 -0.00000 2.61395 R26 2.03920 0.00000 0.00000 0.00000 0.00000 2.03920 R27 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R28 2.59348 -0.00000 0.00000 0.00000 0.00000 2.59348 R29 2.04936 -0.00000 0.00000 0.00000 0.00000 2.04936 R30 2.57005 0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R33 2.63194 -0.00000 0.00000 0.00000 0.00000 2.63194 R34 2.03515 -0.00000 0.00000 -0.00000 -0.00000 2.03515 R35 2.77468 -0.00000 0.00000 0.00000 0.00000 2.77468 R36 2.64016 -0.00000 0.00000 0.00000 0.00000 2.64016 R37 2.64118 -0.00000 0.00000 0.00000 0.00000 2.64118 R38 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R39 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04222 R40 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R41 2.04102 0.00000 0.00000 0.00000 0.00000 2.04102 R42 2.64123 0.00000 0.00000 -0.00000 -0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R45 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 R46 2.04054 0.00000 0.00000 -0.00000 -0.00000 2.04054 A1 1.55282 -0.00000 0.00000 -0.00000 -0.00000 1.55282 A2 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A3 1.78824 0.00000 0.00000 0.00000 0.00000 1.78824 A4 1.78383 0.00000 0.00000 0.00000 0.00000 1.78383 A5 1.91517 0.00000 0.00000 0.00000 0.00000 1.91517 A6 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A7 2.25668 0.00000 0.00000 0.00000 0.00000 2.25668 A8 1.95905 -0.00000 0.00000 0.00000 0.00000 1.95905 A9 2.01209 -0.00000 0.00000 -0.00000 -0.00000 2.01209 A10 2.15001 -0.00000 0.00000 -0.00000 -0.00000 2.15001 A11 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21872 0.00000 0.00000 0.00000 0.00000 2.21872 A14 2.13918 -0.00000 0.00000 -0.00000 -0.00000 2.13918 A15 1.93469 -0.00000 0.00000 -0.00000 -0.00000 1.93469 A16 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A17 1.91923 0.00000 0.00000 0.00000 0.00000 1.91923 A18 1.92552 -0.00000 0.00000 0.00000 0.00000 1.92552 A19 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A20 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94266 -0.00000 0.00000 0.00000 0.00000 1.94266 A23 1.95929 -0.00000 0.00000 -0.00000 -0.00000 1.95929 A24 1.91503 0.00000 0.00000 0.00000 0.00000 1.91503 A25 1.97124 -0.00000 0.00000 0.00000 0.00000 1.97124 A26 1.84492 0.00000 0.00000 -0.00000 -0.00000 1.84492 A27 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A28 2.11304 -0.00000 0.00000 -0.00000 -0.00000 2.11304 A29 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 A30 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A31 2.13466 -0.00000 0.00000 -0.00000 -0.00000 2.13466 A32 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A33 2.06703 -0.00000 0.00000 0.00000 0.00000 2.06703 A34 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A35 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A36 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 A37 2.07267 -0.00000 0.00000 -0.00000 -0.00000 2.07267 A38 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A39 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A40 2.05785 -0.00000 0.00000 -0.00000 -0.00000 2.05785 A41 2.11239 0.00000 0.00000 -0.00000 -0.00000 2.11239 A42 2.11142 0.00000 0.00000 0.00000 0.00000 2.11142 A43 2.22931 -0.00000 0.00000 0.00000 0.00000 2.22931 A44 2.04364 0.00000 0.00000 0.00000 0.00000 2.04364 A45 2.01002 -0.00000 0.00000 -0.00000 -0.00000 2.01002 A46 1.96617 0.00000 0.00000 -0.00000 -0.00000 1.96617 A47 2.19187 -0.00000 0.00000 -0.00000 -0.00000 2.19187 A48 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A49 1.94739 0.00000 0.00000 0.00000 0.00000 1.94739 A50 2.10247 -0.00000 0.00000 -0.00000 -0.00000 2.10247 A51 2.23329 -0.00000 0.00000 0.00000 0.00000 2.23329 A52 1.99930 -0.00000 0.00000 -0.00000 -0.00000 1.99930 A53 2.09296 -0.00000 0.00000 -0.00000 -0.00000 2.09296 A54 2.19086 0.00000 0.00000 0.00000 0.00000 2.19086 A55 2.12257 -0.00000 0.00000 0.00000 0.00000 2.12257 A56 2.08039 0.00000 0.00000 -0.00000 -0.00000 2.08039 A57 2.08023 0.00000 0.00000 -0.00000 -0.00000 2.08023 A58 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A59 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A60 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A61 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A62 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A63 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A64 2.09507 0.00000 0.00000 -0.00000 -0.00000 2.09507 A65 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A66 2.09567 -0.00000 0.00000 0.00000 0.00000 2.09567 A67 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09037 A68 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A69 2.10182 0.00000 0.00000 -0.00000 -0.00000 2.10182 A70 2.10513 0.00000 0.00000 0.00000 0.00000 2.10513 A71 2.07546 0.00000 0.00000 -0.00000 -0.00000 2.07546 A72 2.10259 -0.00000 0.00000 -0.00000 -0.00000 2.10259 A73 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D1 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D2 3.08637 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00252 -0.00000 0.00000 0.00000 0.00000 -0.00252 D4 3.13000 -0.00000 0.00000 0.00000 0.00000 3.13000 D5 -2.86441 -0.00000 0.00000 -0.00000 -0.00000 -2.86441 D6 -0.79349 -0.00000 0.00000 -0.00000 -0.00000 -0.79349 D7 1.27067 -0.00000 0.00000 -0.00000 -0.00000 1.27067 D8 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D9 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D10 -0.01320 -0.00000 0.00000 -0.00000 -0.00000 -0.01320 D11 3.12997 0.00000 0.00000 -0.00000 -0.00000 3.12997 D12 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D13 -3.02671 -0.00000 0.00000 -0.00000 -0.00000 -3.02671 D14 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D15 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12837 D16 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D17 -3.12481 0.00000 0.00000 0.00000 0.00000 -3.12481 D18 3.01583 0.00000 0.00000 0.00000 0.00000 3.01583 D19 -0.12726 0.00000 0.00000 0.00000 0.00000 -0.12726 D20 1.74022 -0.00000 0.00000 0.00000 0.00000 1.74022 D21 -0.36631 0.00000 0.00000 0.00000 0.00000 -0.36630 D22 -2.45897 0.00000 0.00000 0.00000 0.00000 -2.45897 D23 -1.24396 -0.00000 0.00000 -0.00000 -0.00000 -1.24396 D24 2.93270 0.00000 0.00000 -0.00000 -0.00000 2.93270 D25 0.84003 0.00000 0.00000 -0.00000 -0.00000 0.84003 D26 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D27 -3.08363 -0.00000 0.00000 -0.00000 -0.00000 -3.08363 D28 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D29 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D30 1.21063 0.00000 0.00000 0.00000 0.00000 1.21063 D31 -0.87881 0.00000 0.00000 0.00000 0.00000 -0.87880 D32 -2.93215 0.00000 0.00000 0.00000 0.00000 -2.93215 D33 -2.99474 -0.00000 0.00000 0.00000 0.00000 -2.99474 D34 1.19901 -0.00000 0.00000 0.00000 0.00000 1.19901 D35 -0.85434 -0.00000 0.00000 -0.00000 -0.00000 -0.85434 D36 -0.89338 0.00000 0.00000 0.00000 0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 0.00000 0.00000 -2.98281 D38 1.24702 -0.00000 0.00000 0.00000 0.00000 1.24702 D39 -0.07127 -0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 -0.00000 -0.00000 1.94955 D42 -1.09379 0.00000 0.00000 -0.00000 -0.00000 -1.09379 D43 -2.20306 0.00000 0.00000 0.00000 0.00000 -2.20306 D44 1.03678 0.00000 0.00000 0.00000 0.00000 1.03678 D45 0.08881 -0.00000 0.00000 0.00000 0.00000 0.08881 D46 -3.02923 -0.00000 0.00000 0.00000 0.00000 -3.02923 D47 -1.97922 -0.00000 0.00000 0.00000 0.00000 -1.97921 D48 1.18592 -0.00000 0.00000 0.00000 0.00000 1.18593 D49 2.20990 -0.00000 0.00000 0.00000 0.00000 2.20990 D50 -0.90814 -0.00000 0.00000 0.00000 0.00000 -0.90814 D51 -3.07553 -0.00000 0.00000 -0.00000 -0.00000 -3.07553 D52 -0.01186 0.00000 0.00000 0.00000 0.00000 -0.01186 D53 -0.02996 -0.00000 0.00000 -0.00000 -0.00000 -0.02996 D54 3.03371 0.00000 0.00000 0.00000 0.00000 3.03371 D55 0.05184 0.00000 0.00000 0.00000 0.00000 0.05184 D56 3.13472 0.00000 0.00000 0.00000 0.00000 3.13472 D57 -2.99257 0.00000 0.00000 0.00000 0.00000 -2.99257 D58 0.09031 0.00000 0.00000 0.00000 0.00000 0.09031 D59 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D60 -0.06911 -0.00000 0.00000 -0.00000 -0.00000 -0.06911 D61 0.07364 -0.00000 0.00000 -0.00000 -0.00000 0.07363 D62 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D63 -3.10282 0.00000 0.00000 0.00000 0.00000 -3.10281 D64 0.10907 0.00000 0.00000 0.00000 0.00000 0.10907 D65 0.10737 0.00000 0.00000 0.00000 0.00000 0.10737 D66 -2.96393 0.00000 0.00000 0.00000 0.00000 -2.96393 D67 -0.04636 -0.00000 0.00000 -0.00000 -0.00000 -0.04636 D68 3.02144 -0.00000 0.00000 -0.00000 -0.00000 3.02144 D69 3.02934 0.00000 0.00000 0.00000 0.00000 3.02934 D70 -0.05169 -0.00000 0.00000 -0.00000 -0.00000 -0.05169 D71 0.09396 -0.00000 0.00000 -0.00000 -0.00000 0.09396 D72 -3.10406 -0.00000 0.00000 0.00000 0.00000 -3.10406 D73 -3.07080 -0.00000 0.00000 -0.00000 -0.00000 -3.07080 D74 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D75 0.00791 0.00000 0.00000 -0.00000 -0.00000 0.00791 D76 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D77 -3.12376 0.00000 0.00000 -0.00001 -0.00001 -3.12377 D78 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00589 D79 -3.05946 -0.00000 0.00000 -0.00005 -0.00005 -3.05951 D80 0.08190 -0.00000 0.00000 -0.00005 -0.00005 0.08186 D81 0.09466 -0.00000 0.00000 -0.00005 -0.00005 0.09461 D82 -3.04716 -0.00000 0.00000 -0.00005 -0.00005 -3.04721 D83 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D84 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D85 0.00339 0.00000 0.00000 -0.00000 -0.00000 0.00339 D86 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D87 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D88 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D89 -0.00316 0.00000 0.00000 0.00000 0.00000 -0.00316 D90 3.13957 -0.00000 0.00000 0.00000 0.00000 3.13957 D91 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D92 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D93 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D94 -0.00596 0.00000 0.00000 0.00000 0.00000 -0.00596 D95 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D98 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D99 0.00145 0.00000 0.00000 -0.00000 -0.00000 0.00145 D100 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D101 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D102 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D103 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D104 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D105 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.743927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329647 7.763650 2 9 0 -0.202202 7.355350 1.467775 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796162 5.892594 5.092506 5 1 0 1.848819 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793583 8.246671 2.542665 8 7 0 4.713247 7.233149 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604483 1.395131 12 6 0 4.718898 6.055218 2.782123 13 6 0 4.478857 7.502947 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170713 16 6 0 1.292215 7.347451 3.270812 17 6 0 0.558517 8.047948 2.330413 18 6 0 0.530556 9.442674 2.312196 19 6 0 1.358790 10.109762 3.179680 20 6 0 2.142542 9.441787 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764504 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071146 6.442372 12.153572 27 6 0 0.701858 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718271 9.178828 12.516164 30 6 0 1.087145 8.688147 11.278273 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130796 0.459507 33 1 0 4.647515 5.110859 3.293012 34 1 0 1.282538 6.268985 3.235244 35 1 0 -0.184770 9.941775 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583619 4.618166 9.986173 38 1 0 1.213157 5.378379 12.028450 39 1 0 0.553250 6.244525 14.222610 40 1 0 0.579356 10.239676 12.664862 41 1 0 1.240832 9.359631 10.446721 42 1 0 4.764459 8.531461 5.012098 43 1 0 5.076211 6.831568 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259058 26 C 4.674702 10.800055 8.419962 7.289485 7.174663 27 C 6.049221 11.969804 9.430325 8.624889 8.502006 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235624 8.081768 8.380196 8.300460 30 C 4.993850 9.984219 6.884041 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836951 8.801010 7.132857 7.007026 39 H 6.735512 12.825383 10.453324 9.408152 9.270483 40 H 7.131294 11.589001 8.213115 9.008437 8.941290 41 H 4.941494 9.312408 5.944383 6.565593 6.533786 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642996 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128724 10.814239 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821624 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178175 10.536918 9.464334 4.064024 5.616910 39 H 13.433997 12.586108 11.606031 5.807214 3.477360 40 H 12.605822 11.144085 10.552567 4.838314 3.483999 41 H 10.139398 8.736979 8.110038 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465742 10.063798 8.150912 7.278058 8.207483 27 C 12.719249 11.381336 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634777 9.607627 7.385538 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460159 9.911755 8.189047 7.324071 8.347383 39 H 13.599886 12.176748 10.261527 9.419156 10.328390 40 H 12.340583 11.502783 9.173373 8.396883 8.898940 41 H 9.905699 9.042242 6.747574 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931488 9.966700 10.302753 9.698620 8.690239 27 C 10.150819 11.123099 11.367437 10.721506 9.768425 28 C 10.383598 11.254673 11.328236 10.592518 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740393 12.563288 12.574890 11.821204 10.999285 32 H 4.678245 4.772809 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976621 10.080033 10.554147 10.035334 8.985722 39 H 11.031972 12.028163 12.332341 11.727543 10.763999 40 H 9.855015 10.564324 10.383414 9.518040 8.774142 41 H 7.452864 8.249879 8.165897 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668744 13.850003 12.820171 11.500736 33 H 9.647427 10.996081 11.533886 10.819143 9.446566 34 H 8.922518 10.197894 10.571141 9.742745 8.401241 35 H 11.125435 12.142479 12.048388 10.912623 9.775030 36 H 6.239738 7.306052 7.292040 6.200287 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565324 8.549955 7.267196 43 H 7.827258 9.079456 9.443456 8.635704 7.310720 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033142 38 H 4.568980 12.464732 9.390114 8.838465 11.407128 39 H 2.663520 14.570513 11.726223 11.011570 13.108717 40 H 2.667009 13.134233 11.431809 10.255660 11.027637 41 H 4.587230 10.723888 8.990722 7.845969 8.912985 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472477 10.382576 8.888076 43 H 3.386477 6.145432 7.774605 9.896390 9.167202 41 42 43 41 H 0.000000 42 H 6.529696 0.000000 43 H 6.794844 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.5429383553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 off. Nuclear repulsion after empirical dispersion term = 2823.5076890560 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-97312.chk" B after Tr= 0.000041 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3259 3153. Error on total polarization charges = 0.00574 SCF Done: E(RPW6B95D3) = -1756.79136432 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0075 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000058 -0.000000195 2 9 -0.000000924 0.000001083 0.000000350 3 9 0.000000442 -0.000000158 -0.000000006 4 8 -0.000000826 -0.000000042 -0.000000203 5 1 -0.000000865 0.000000217 -0.000000076 6 7 -0.000001300 -0.000000500 -0.000000485 7 7 -0.000000421 -0.000000552 -0.000000337 8 7 -0.000000660 -0.000000555 -0.000000405 9 7 0.000000306 -0.000000036 0.000000107 10 7 0.000001884 0.000000176 0.000000456 11 6 -0.000000847 -0.000000544 -0.000000425 12 6 -0.000001063 -0.000000558 -0.000000496 13 6 -0.000000320 -0.000000574 -0.000000391 14 6 -0.000000385 -0.000000276 -0.000000095 15 6 -0.000000319 0.000000319 -0.000000026 16 6 -0.000000645 0.000000468 0.000000145 17 6 -0.000000539 0.000000782 0.000000281 18 6 -0.000000128 0.000000812 0.000000351 19 6 0.000000247 0.000000444 0.000000320 20 6 0.000000169 0.000000188 0.000000131 21 6 0.000000022 -0.000000104 -0.000000015 22 6 -0.000000024 -0.000000112 -0.000000109 23 6 -0.000000295 -0.000000036 -0.000000007 24 6 0.000000193 0.000000008 -0.000000025 25 6 0.000000561 0.000000020 0.000000122 26 6 0.000000439 0.000000027 0.000000125 27 6 0.000000805 0.000000029 0.000000169 28 6 0.000001242 0.000000117 0.000000293 29 6 0.000001355 0.000000095 0.000000295 30 6 0.000001008 0.000000080 0.000000243 31 6 0.000001607 0.000000146 0.000000402 32 1 -0.000000823 -0.000000474 -0.000000389 33 1 -0.000001329 -0.000000554 -0.000000549 34 1 -0.000000973 0.000000511 0.000000039 35 1 -0.000000059 0.000001073 0.000000499 36 1 0.000000377 -0.000000152 -0.000000002 37 1 -0.000000467 -0.000000010 -0.000000090 38 1 0.000000101 -0.000000017 0.000000008 39 1 0.000000704 0.000000057 0.000000168 40 1 0.000001713 0.000000140 0.000000410 41 1 0.000001093 0.000000064 0.000000252 42 1 0.000000004 -0.000000718 -0.000000340 43 1 -0.000000478 -0.000000829 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000016 Search for a local minimum. Step number 236 out of a maximum of 236 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 236 DE= 1.82D-12 DEPred=-4.74D-12 R=-3.83D-01 Trust test=-3.83D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00096 0.00401 0.00549 0.00675 0.01117 Eigenvalues --- 0.01189 0.01421 0.01527 0.01613 0.01825 Eigenvalues --- 0.01844 0.01880 0.01985 0.02089 0.02122 Eigenvalues --- 0.02123 0.02161 0.02183 0.02190 0.02198 Eigenvalues --- 0.02229 0.02233 0.02255 0.02261 0.02308 Eigenvalues --- 0.02333 0.02368 0.02432 0.02506 0.02524 Eigenvalues --- 0.02596 0.03537 0.04493 0.05418 0.05461 Eigenvalues --- 0.05629 0.06210 0.06378 0.07201 0.07494 Eigenvalues --- 0.08103 0.08149 0.09299 0.12800 0.13245 Eigenvalues --- 0.15316 0.15718 0.15831 0.15872 0.15988 Eigenvalues --- 0.16002 0.16005 0.16009 0.16032 0.16106 Eigenvalues --- 0.16243 0.16577 0.19741 0.21701 0.22029 Eigenvalues --- 0.22798 0.23070 0.23316 0.23358 0.23644 Eigenvalues --- 0.23916 0.24368 0.24786 0.24890 0.24943 Eigenvalues --- 0.25101 0.25586 0.25860 0.26224 0.26591 Eigenvalues --- 0.27674 0.31331 0.33053 0.34227 0.34659 Eigenvalues --- 0.34936 0.35412 0.35517 0.35799 0.35850 Eigenvalues --- 0.35882 0.35960 0.35996 0.36073 0.36208 Eigenvalues --- 0.36456 0.36548 0.37030 0.38457 0.39835 Eigenvalues --- 0.40553 0.41096 0.41775 0.42554 0.43008 Eigenvalues --- 0.43704 0.44669 0.45212 0.46124 0.46328 Eigenvalues --- 0.46855 0.47253 0.47459 0.47858 0.49421 Eigenvalues --- 0.50015 0.51729 0.52320 0.52821 0.53629 Eigenvalues --- 0.53736 0.54469 0.54743 0.55972 0.57001 Eigenvalues --- 0.60977 0.67723 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.34653085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63252990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34465 -0.00000 0.00000 -0.00000 -0.00000 3.34465 R2 3.19466 0.00000 0.00000 0.00000 0.00000 3.19466 R3 2.53711 0.00000 0.00000 0.00000 0.00000 2.53711 R4 2.57786 -0.00000 0.00000 -0.00000 -0.00000 2.57786 R5 1.82271 -0.00000 0.00000 -0.00000 -0.00000 1.82271 R6 2.66406 -0.00000 0.00000 -0.00000 -0.00000 2.66406 R7 2.56533 -0.00000 0.00000 -0.00000 -0.00000 2.56533 R8 2.48620 -0.00000 0.00000 -0.00000 -0.00000 2.48620 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48834 0.00000 0.00000 0.00000 0.00000 2.48834 R11 2.54315 0.00000 0.00000 0.00000 0.00000 2.54315 R12 2.71692 -0.00000 0.00000 -0.00000 -0.00000 2.71692 R13 2.52403 0.00000 0.00000 0.00000 0.00000 2.52403 R14 2.53394 -0.00000 0.00000 -0.00000 -0.00000 2.53394 R15 2.18963 -0.00000 0.00000 -0.00000 -0.00000 2.18963 R16 2.03524 -0.00000 0.00000 -0.00000 -0.00000 2.03524 R17 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 R18 2.91661 0.00000 0.00000 0.00000 0.00000 2.91661 R19 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 R20 2.05709 -0.00000 0.00000 -0.00000 -0.00000 2.05709 R21 2.95467 0.00000 0.00000 0.00000 0.00000 2.95467 R22 2.77491 0.00000 0.00000 -0.00000 -0.00000 2.77491 R23 2.63483 0.00000 0.00000 -0.00000 -0.00000 2.63483 R24 2.62754 -0.00000 0.00000 -0.00000 -0.00000 2.62754 R25 2.61395 -0.00000 0.00000 0.00000 0.00000 2.61395 R26 2.03920 -0.00000 0.00000 -0.00000 -0.00000 2.03920 R27 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R28 2.59348 0.00000 0.00000 -0.00000 -0.00000 2.59348 R29 2.04936 0.00000 0.00000 -0.00000 -0.00000 2.04936 R30 2.57005 -0.00000 0.00000 -0.00000 -0.00000 2.57005 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04184 -0.00000 0.00000 -0.00000 -0.00000 2.04184 R33 2.63194 -0.00000 0.00000 -0.00000 -0.00000 2.63194 R34 2.03515 0.00000 0.00000 0.00000 0.00000 2.03515 R35 2.77468 0.00000 0.00000 -0.00000 -0.00000 2.77468 R36 2.64016 0.00000 0.00000 -0.00000 -0.00000 2.64016 R37 2.64118 -0.00000 0.00000 -0.00000 -0.00000 2.64118 R38 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R39 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R40 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R41 2.04102 -0.00000 0.00000 -0.00000 -0.00000 2.04102 R42 2.64123 0.00000 0.00000 0.00000 0.00000 2.64123 R43 2.69883 0.00000 0.00000 0.00000 0.00000 2.69883 R44 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R45 2.04126 -0.00000 0.00000 -0.00000 -0.00000 2.04126 R46 2.04054 -0.00000 0.00000 0.00000 0.00000 2.04054 A1 1.55282 0.00000 0.00000 0.00000 0.00000 1.55282 A2 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A3 1.78824 -0.00000 0.00000 -0.00000 -0.00000 1.78824 A4 1.78383 -0.00000 0.00000 -0.00000 -0.00000 1.78383 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A7 2.25668 -0.00000 0.00000 -0.00000 -0.00000 2.25668 A8 1.95905 0.00000 0.00000 -0.00000 -0.00000 1.95905 A9 2.01209 0.00000 0.00000 0.00000 0.00000 2.01209 A10 2.15001 -0.00000 0.00000 0.00000 0.00000 2.15001 A11 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21872 -0.00000 0.00000 -0.00000 -0.00000 2.21872 A14 2.13918 0.00000 0.00000 0.00000 0.00000 2.13918 A15 1.93469 0.00000 0.00000 0.00000 0.00000 1.93469 A16 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A17 1.91923 -0.00000 0.00000 -0.00000 -0.00000 1.91923 A18 1.92552 -0.00000 0.00000 -0.00000 -0.00000 1.92552 A19 1.88570 -0.00000 0.00000 -0.00000 -0.00000 1.88570 A20 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94266 -0.00000 0.00000 -0.00000 -0.00000 1.94266 A23 1.95929 0.00000 0.00000 0.00000 0.00000 1.95929 A24 1.91503 -0.00000 0.00000 -0.00000 -0.00000 1.91503 A25 1.97124 -0.00000 0.00000 -0.00000 -0.00000 1.97124 A26 1.84492 0.00000 0.00000 0.00000 0.00000 1.84492 A27 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A28 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A29 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A30 2.07571 -0.00000 0.00000 -0.00000 -0.00000 2.07571 A31 2.13466 0.00000 0.00000 0.00000 0.00000 2.13466 A32 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A33 2.06703 0.00000 0.00000 -0.00000 -0.00000 2.06703 A34 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A35 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A36 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 A37 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 A38 2.15313 0.00000 0.00000 -0.00000 -0.00000 2.15313 A39 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A40 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 A41 2.11239 -0.00000 0.00000 0.00000 0.00000 2.11239 A42 2.11142 -0.00000 0.00000 -0.00000 -0.00000 2.11142 A43 2.22931 0.00000 0.00000 -0.00000 -0.00000 2.22931 A44 2.04364 -0.00000 0.00000 -0.00000 -0.00000 2.04364 A45 2.01002 0.00000 0.00000 0.00000 0.00000 2.01002 A46 1.96617 -0.00000 0.00000 0.00000 0.00000 1.96617 A47 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A48 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A49 1.94739 -0.00000 0.00000 -0.00000 -0.00000 1.94739 A50 2.10247 0.00000 0.00000 0.00000 0.00000 2.10247 A51 2.23329 0.00000 0.00000 -0.00000 -0.00000 2.23328 A52 1.99930 0.00000 0.00000 0.00000 0.00000 1.99930 A53 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A54 2.19086 -0.00000 0.00000 -0.00000 -0.00000 2.19086 A55 2.12257 0.00000 0.00000 -0.00000 -0.00000 2.12257 A56 2.08039 -0.00000 0.00000 0.00000 0.00000 2.08039 A57 2.08023 -0.00000 0.00000 0.00000 0.00000 2.08023 A58 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10563 A59 2.10424 -0.00000 0.00000 -0.00000 -0.00000 2.10424 A60 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A61 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A62 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A63 2.09145 -0.00000 0.00000 -0.00000 -0.00000 2.09145 A64 2.09507 -0.00000 0.00000 0.00000 0.00000 2.09507 A65 2.09244 0.00000 0.00000 -0.00000 -0.00000 2.09244 A66 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A67 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A68 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A69 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A70 2.10513 0.00000 0.00000 -0.00000 -0.00000 2.10513 A71 2.07546 -0.00000 0.00000 0.00000 0.00000 2.07546 A72 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A73 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 A74 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08637 D3 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D4 3.13000 0.00000 0.00000 -0.00000 -0.00000 3.13000 D5 -2.86441 0.00000 0.00000 0.00000 0.00000 -2.86441 D6 -0.79349 0.00000 0.00000 0.00000 0.00000 -0.79349 D7 1.27067 0.00000 0.00000 0.00000 0.00000 1.27067 D8 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D9 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D10 -0.01320 0.00000 0.00000 0.00000 0.00000 -0.01320 D11 3.12997 -0.00000 0.00000 0.00000 0.00000 3.12997 D12 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D13 -3.02671 0.00000 0.00000 0.00000 0.00000 -3.02671 D14 0.00635 -0.00000 0.00000 -0.00000 -0.00000 0.00635 D15 -3.12837 -0.00000 0.00000 -0.00000 -0.00000 -3.12837 D16 0.01828 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D17 -3.12481 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D18 3.01583 -0.00000 0.00000 -0.00000 -0.00000 3.01583 D19 -0.12726 -0.00000 0.00000 -0.00000 -0.00000 -0.12726 D20 1.74022 0.00000 0.00000 -0.00000 -0.00000 1.74022 D21 -0.36630 -0.00000 0.00000 -0.00000 -0.00000 -0.36631 D22 -2.45897 -0.00000 0.00000 -0.00000 -0.00000 -2.45897 D23 -1.24396 0.00000 0.00000 0.00000 0.00000 -1.24396 D24 2.93270 -0.00000 0.00000 0.00000 0.00000 2.93270 D25 0.84003 -0.00000 0.00000 0.00000 0.00000 0.84003 D26 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D27 -3.08363 0.00000 0.00000 0.00000 0.00000 -3.08363 D28 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D29 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D30 1.21063 -0.00000 0.00000 -0.00000 -0.00000 1.21063 D31 -0.87880 -0.00000 0.00000 -0.00000 -0.00000 -0.87881 D32 -2.93215 -0.00000 0.00000 -0.00000 -0.00000 -2.93215 D33 -2.99474 0.00000 0.00000 -0.00000 -0.00000 -2.99474 D34 1.19901 0.00000 0.00000 -0.00000 -0.00000 1.19901 D35 -0.85434 0.00000 0.00000 0.00000 0.00000 -0.85434 D36 -0.89338 -0.00000 0.00000 -0.00000 -0.00000 -0.89338 D37 -2.98281 0.00000 0.00000 -0.00000 -0.00000 -2.98281 D38 1.24702 0.00000 0.00000 -0.00000 -0.00000 1.24702 D39 -0.07127 0.00000 0.00000 0.00000 0.00000 -0.07127 D40 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D41 1.94955 0.00000 0.00000 0.00000 0.00000 1.94955 D42 -1.09379 0.00000 0.00000 0.00000 0.00000 -1.09379 D43 -2.20306 -0.00000 0.00000 -0.00000 -0.00000 -2.20306 D44 1.03678 -0.00000 0.00000 -0.00000 -0.00000 1.03678 D45 0.08881 0.00000 0.00000 -0.00000 -0.00000 0.08881 D46 -3.02923 0.00000 0.00000 -0.00000 -0.00000 -3.02923 D47 -1.97921 0.00000 0.00000 -0.00000 -0.00000 -1.97922 D48 1.18593 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20990 0.00000 0.00000 -0.00000 -0.00000 2.20990 D50 -0.90814 0.00000 0.00000 -0.00000 -0.00000 -0.90814 D51 -3.07553 0.00000 0.00000 0.00000 0.00000 -3.07553 D52 -0.01186 -0.00000 0.00000 -0.00000 -0.00000 -0.01186 D53 -0.02996 0.00000 0.00000 0.00000 0.00000 -0.02996 D54 3.03371 -0.00000 0.00000 -0.00000 -0.00000 3.03371 D55 0.05184 -0.00000 0.00000 -0.00000 -0.00000 0.05184 D56 3.13472 -0.00000 0.00000 -0.00000 -0.00000 3.13472 D57 -2.99257 -0.00000 0.00000 -0.00000 -0.00000 -2.99257 D58 0.09031 -0.00000 0.00000 -0.00000 -0.00000 0.09031 D59 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D60 -0.06911 0.00000 0.00000 0.00000 0.00000 -0.06911 D61 0.07363 0.00000 0.00000 0.00000 0.00000 0.07364 D62 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D63 -3.10281 -0.00000 0.00000 -0.00000 -0.00000 -3.10282 D64 0.10907 -0.00000 0.00000 -0.00000 -0.00000 0.10907 D65 0.10737 -0.00000 0.00000 -0.00000 -0.00000 0.10737 D66 -2.96393 -0.00000 0.00000 -0.00000 -0.00000 -2.96393 D67 -0.04636 0.00000 0.00000 0.00000 0.00000 -0.04636 D68 3.02144 0.00000 0.00000 0.00000 0.00000 3.02144 D69 3.02934 -0.00000 0.00000 -0.00000 -0.00000 3.02934 D70 -0.05169 0.00000 0.00000 0.00000 0.00000 -0.05169 D71 0.09396 0.00000 0.00000 0.00000 0.00000 0.09396 D72 -3.10406 0.00000 0.00000 -0.00000 -0.00000 -3.10406 D73 -3.07080 0.00000 0.00000 0.00000 0.00000 -3.07080 D74 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D75 0.00791 -0.00000 0.00000 0.00000 0.00000 0.00791 D76 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D77 -3.12377 -0.00000 0.00000 0.00001 0.00001 -3.12376 D78 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D79 -3.05951 0.00000 0.00000 0.00005 0.00005 -3.05946 D80 0.08186 0.00000 0.00000 0.00005 0.00005 0.08191 D81 0.09461 0.00000 0.00000 0.00005 0.00005 0.09467 D82 -3.04721 0.00000 0.00000 0.00005 0.00005 -3.04716 D83 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D84 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D85 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D86 -3.13081 0.00000 0.00000 0.00001 0.00001 -3.13080 D87 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D88 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D89 -0.00316 -0.00000 0.00000 -0.00000 -0.00000 -0.00316 D90 3.13957 0.00000 0.00000 -0.00000 -0.00000 3.13957 D91 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D92 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D93 3.13310 -0.00000 0.00000 -0.00000 -0.00000 3.13310 D94 -0.00596 -0.00000 0.00000 -0.00000 -0.00000 -0.00596 D95 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D98 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D99 0.00145 -0.00000 0.00000 0.00000 0.00000 0.00145 D100 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D101 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D102 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D103 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D104 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D105 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D106 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.705729D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7699 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6905 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3426 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3641 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9645 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4098 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3575 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3156 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3168 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3458 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4377 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3357 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3409 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1587 -DE/DX = 0.0 ! ! R16 R(11,32) 1.077 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0761 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5434 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0836 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0886 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5635 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4684 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3943 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3904 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3832 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0791 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3951 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3724 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0845 -DE/DX = 0.0 ! ! R30 R(19,20) 1.36 -DE/DX = 0.0 ! ! R31 R(21,22) 1.383 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0805 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3928 -DE/DX = 0.0 ! ! R34 R(23,37) 1.077 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4683 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3977 -DE/DX = 0.0 ! ! R38 R(26,27) 1.382 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0807 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3975 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0801 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3977 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4282 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3817 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0802 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0798 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9701 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.8054 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4587 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2058 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7313 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.4679 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.298 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2451 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2841 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1864 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5283 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3107 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1233 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5659 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.8495 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5721 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9637 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3242 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0426 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0968 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.0024 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3065 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2592 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.723 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.9437 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7062 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9044 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.0682 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.793 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9294 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3068 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6172 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4319 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7342 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7207 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.748 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.7554 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3651 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.4614 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.906 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.0312 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.9754 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7301 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0919 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1656 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6532 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5849 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.6936 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5771 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4627 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9578 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5517 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.918 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5268 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6142 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1976 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1882 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6437 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5641 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7909 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7448 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.424 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.831 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0386 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8883 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0731 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7695 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8049 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4256 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6149 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9153 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4698 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9279 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9849 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.1834 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8362 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1444 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3355 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1188 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.4637 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.8041 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2357 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8342 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7565 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3342 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8226 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.4178 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3637 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2422 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0472 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0387 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.7942 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.2916 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.7074 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.9878 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.8888 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2736 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.0312 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.1302 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4727 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6788 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5972 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.955 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.3641 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3518 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.0 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.586 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.6982 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -48.95 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.1868 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.9026 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.4492 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.0834 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.4541 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 111.7011 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6696 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.2262 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 59.4031 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.0885 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.5623 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -113.4007 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 67.9485 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 126.6181 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0327 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.2151 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.6795 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.7168 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.8189 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9703 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.6061 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.4616 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 5.1741 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.921 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.9594 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.219 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6614 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7782 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.2492 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 6.1516 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.8209 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.6562 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.1158 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.5685 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.9617 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.3834 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -177.8493 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9437 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8236 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4531 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7692 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9783 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3377 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.2939 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.693 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.4239 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.5892 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8188 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6052 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1943 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3816 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8319 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.103 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1809 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8842 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0701 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9249 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.5132 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3416 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0697 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9979 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.786 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1464 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0829 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9645 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9849 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0323 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0436 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9775 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9087 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230139 5.329647 7.763650 2 9 0 -0.202202 7.355350 1.467775 3 9 0 3.056410 10.102786 4.835385 4 8 0 2.796162 5.892594 5.092506 5 1 0 1.848819 5.714510 5.058417 6 7 0 4.823086 6.250513 1.485234 7 7 0 4.793583 8.246671 2.542665 8 7 0 4.713247 7.233149 3.432939 9 7 0 1.924708 7.702227 8.771194 10 7 0 -0.168760 9.200845 15.905141 11 6 0 4.861751 7.604483 1.395131 12 6 0 4.718898 6.055218 2.782123 13 6 0 4.478857 7.502947 4.825540 14 6 0 2.993711 7.285386 5.184842 15 6 0 2.087085 8.056257 4.170713 16 6 0 1.292215 7.347451 3.270812 17 6 0 0.558517 8.047948 2.330413 18 6 0 0.530556 9.442674 2.312196 19 6 0 1.358790 10.109762 3.179680 20 6 0 2.142542 9.441787 4.068037 21 6 0 2.642662 7.810298 6.510543 22 6 0 2.259807 7.094263 7.630108 23 6 0 1.764504 5.490336 9.380837 24 6 0 1.654692 6.828315 9.751697 25 6 0 1.266120 7.316117 11.080968 26 6 0 1.071146 6.442372 12.153572 27 6 0 0.701858 6.923079 13.395559 28 6 0 0.522758 8.296410 13.582287 29 6 0 0.718271 9.178828 12.516164 30 6 0 1.087145 8.688147 11.278273 31 6 0 0.141118 8.796495 14.864433 32 1 0 4.948568 8.130796 0.459507 33 1 0 4.647515 5.110859 3.293012 34 1 0 1.282538 6.268985 3.235244 35 1 0 -0.184770 9.941775 1.667765 36 1 0 2.662068 8.883323 6.635868 37 1 0 1.583619 4.618166 9.986173 38 1 0 1.213157 5.378379 12.028450 39 1 0 0.553250 6.244525 14.222610 40 1 0 0.579356 10.239676 12.664862 41 1 0 1.240832 9.359631 10.446721 42 1 0 4.764459 8.531461 5.012098 43 1 0 5.076211 6.831568 5.439858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046828 0.000000 3 F 5.660417 5.432104 0.000000 4 O 2.787885 4.926308 4.226057 0.000000 5 H 2.758951 4.448792 4.556861 0.964538 0.000000 6 N 6.854916 5.145336 5.402283 4.153183 4.679871 7 N 6.506839 5.187264 3.423374 4.004130 4.627361 8 N 5.342678 5.295133 3.598163 2.868181 3.626760 9 N 2.595683 7.614722 4.747002 4.191295 4.212064 10 N 9.328707 14.554879 11.565237 11.689669 11.570504 11 C 7.256604 5.070597 4.619104 4.568129 5.105822 12 C 5.615691 5.256907 4.833482 3.010187 3.678987 13 C 4.290974 5.762697 2.963547 2.344348 3.189018 14 C 3.325389 4.902585 2.839682 1.409759 1.947925 15 C 4.512655 3.610814 2.360013 2.456406 2.515664 16 C 5.013664 2.341855 3.626588 2.774353 2.484318 17 C 6.301075 1.342583 4.091053 4.157134 3.814684 18 C 7.037323 2.367890 3.630725 5.046401 4.814431 19 C 6.679935 3.599181 2.371354 4.848655 4.804999 20 C 5.529459 4.075832 1.364147 3.751470 3.867779 21 C 2.809641 5.807731 2.869293 2.389975 2.670427 22 C 1.769911 6.641085 4.182854 2.858516 2.947240 23 C 1.690541 8.364374 6.603397 4.428985 4.329050 24 C 2.555285 8.505832 6.071005 4.887392 4.827539 25 C 3.984971 9.724762 7.069510 6.342644 6.259058 26 C 4.674702 10.800055 8.419962 7.289485 7.174663 27 C 6.049221 11.969804 9.430325 8.624889 8.502006 28 C 6.750806 12.172615 9.283894 9.111701 9.004499 29 C 6.299868 11.235624 8.081768 8.380196 8.300460 30 C 4.993850 9.984219 6.884041 6.999970 6.936085 31 C 8.173382 13.478324 10.525547 10.534347 10.419829 32 H 8.281715 5.305502 5.159197 5.577372 6.049533 33 H 5.087060 5.647033 5.461672 2.697553 3.363591 34 H 4.720886 2.551193 4.517201 2.425314 1.987983 35 H 8.016441 2.594204 4.534864 6.083640 5.788071 36 H 3.753275 6.103108 2.210053 3.368147 3.631955 37 H 2.421529 9.123839 7.666863 5.200232 5.055204 38 H 4.384649 10.836951 8.801010 7.132857 7.007026 39 H 6.735512 12.825383 10.453324 9.408152 9.270483 40 H 7.131294 11.589001 8.213115 9.008437 8.941290 41 H 4.941494 9.312408 5.944383 6.565593 6.533786 42 H 4.923965 6.213950 2.327600 3.293065 4.054418 43 H 3.969370 6.626720 3.891767 2.490170 3.436476 6 7 8 9 10 6 N 0.000000 7 N 2.259132 0.000000 8 N 2.184305 1.351394 0.000000 9 N 7.974539 6.879057 6.040939 0.000000 10 N 15.542094 14.286043 13.537416 7.584304 0.000000 11 C 1.357516 1.316772 2.076681 7.939904 15.440039 12 C 1.315643 2.205761 1.345776 6.810954 14.352622 13 C 3.583954 2.421506 1.437730 4.704420 12.134280 14 C 4.254958 3.338368 2.455340 3.765428 11.339974 15 C 4.237713 3.164163 2.849306 4.616939 12.003987 16 C 4.105923 3.687596 3.426778 5.547983 12.852851 17 C 4.704428 4.245035 4.375070 6.593152 13.642996 18 C 5.412908 4.433614 4.861375 6.833115 13.613069 19 C 5.455850 3.959128 4.426220 6.114043 12.849003 20 C 4.903103 3.283760 3.448181 5.019283 12.063050 21 C 5.695692 4.534417 3.753941 2.374379 9.904351 22 C 6.711318 5.799150 4.863629 1.335660 8.877600 23 C 8.501372 7.970777 6.863670 2.299955 7.750609 24 C 8.871696 7.989650 7.031739 1.340902 6.842422 25 C 10.289102 9.285017 8.389393 2.432669 5.374358 26 C 11.310494 10.463343 9.483653 3.708947 4.818798 27 C 12.621121 11.673877 10.744356 4.846358 3.499171 28 C 13.000662 11.837046 11.031772 5.046300 2.586861 29 C 12.128724 10.814239 10.111898 4.202457 3.503208 30 C 10.761176 9.499653 8.764411 2.821169 4.821624 31 C 14.401591 13.182325 12.410781 6.442529 1.158704 32 H 2.145537 2.092127 3.114875 8.855029 16.306430 33 H 2.144224 3.227642 2.127913 6.643744 14.106391 34 H 3.949475 4.088807 3.569098 5.754416 13.085426 35 H 6.223934 5.331306 5.868821 7.741071 14.256651 36 H 6.175007 4.658647 4.145982 2.549177 9.697104 37 H 9.242546 8.881201 7.718652 3.332259 7.688040 38 H 11.178175 10.536918 9.464334 4.064024 5.616910 39 H 13.433997 12.586108 11.606031 5.807214 3.477360 40 H 12.605822 11.144085 10.552567 4.838314 3.483999 41 H 10.139398 8.736979 8.110038 2.453989 5.639726 42 H 4.200586 2.485970 2.044989 4.783578 11.976774 43 H 4.005090 3.236683 2.078638 4.667742 11.943422 11 12 13 14 15 11 C 0.000000 12 C 2.084317 0.000000 13 C 3.453205 2.515768 0.000000 14 C 4.237134 3.203535 1.543401 0.000000 15 C 3.950536 3.585914 2.540772 1.563544 0.000000 16 C 4.040523 3.694703 3.549090 2.561728 1.394291 17 C 4.425973 4.635060 4.678861 3.828764 2.392340 18 C 4.793663 5.407208 5.066410 4.355814 2.792673 19 C 4.661735 5.280881 4.386246 3.830241 2.393626 20 C 4.232519 4.445226 3.129101 2.573287 1.390436 21 C 5.579799 4.614345 2.511038 1.468418 2.417429 22 C 6.775351 5.534411 3.599557 2.560170 3.594813 23 C 8.822361 7.251934 5.671776 4.726471 5.816648 24 C 8.984424 7.652581 5.718222 4.781010 5.730810 25 C 10.335723 9.076473 7.034697 6.144088 6.998100 26 C 11.465742 10.063798 8.150912 7.278058 8.207483 27 C 12.719249 11.381336 9.383347 8.532276 9.396846 28 C 12.955015 11.801444 9.641625 8.811633 9.543716 29 C 11.971816 10.977865 8.723319 7.906393 8.531141 30 C 10.634777 9.607627 7.385538 6.537021 7.205315 31 C 14.322269 13.208061 11.012204 10.203687 10.894512 32 H 1.077003 3.123351 4.435884 5.183143 4.686864 33 H 3.141021 1.076066 2.845904 3.323048 4.000191 34 H 4.240323 3.472691 3.777321 2.786058 2.171806 35 H 5.568181 6.355555 6.137494 5.434057 3.870563 36 H 5.825750 5.203852 2.912636 2.183774 2.663012 37 H 9.668001 7.987079 6.583047 5.670556 6.774476 38 H 11.460159 9.911755 8.189047 7.324071 8.347383 39 H 13.599886 12.176748 10.261527 9.419156 10.328390 40 H 12.340583 11.502783 9.173373 8.396883 8.898940 41 H 9.905699 9.042242 6.747574 5.921355 6.465539 42 H 3.735131 3.332662 1.083611 2.172116 2.846415 43 H 4.123495 2.791764 1.088563 2.146575 3.470657 16 17 18 19 20 16 C 0.000000 17 C 1.383242 0.000000 18 C 2.426732 1.395126 0.000000 19 C 2.764616 2.369128 1.372409 0.000000 20 C 2.396845 2.733360 2.383585 1.360014 0.000000 21 C 3.540310 4.676924 4.975114 4.246235 2.979549 22 C 4.472561 5.647183 6.065108 5.450815 4.267666 23 C 6.403463 7.596332 8.192026 7.743258 6.631946 24 C 6.511741 7.600300 7.965220 7.351657 6.274729 25 C 7.810263 8.809568 9.052881 8.381133 7.380229 26 C 8.931488 9.966700 10.302753 9.698620 8.690239 27 C 10.150819 11.123099 11.367437 10.721506 9.768425 28 C 10.383598 11.254673 11.328236 10.592518 9.718875 29 C 9.442452 10.249582 10.209104 9.404618 8.571379 30 C 8.121512 8.986295 9.014967 8.226906 7.325935 31 C 11.740393 12.563288 12.574890 11.821204 10.999285 32 H 4.678245 4.772809 4.967123 4.919568 4.755415 33 H 4.032477 5.125719 6.056069 5.984780 5.062854 34 H 1.079096 2.123119 3.389660 3.841936 3.391139 35 H 3.388475 2.139663 1.084475 2.167184 3.380485 36 H 3.944490 4.864125 4.852870 3.892033 2.678720 37 H 7.254653 8.451325 9.125500 8.748516 7.655328 38 H 8.976621 10.080033 10.554147 10.035334 8.985722 39 H 11.031972 12.028163 12.332341 11.727543 10.763999 40 H 9.855015 10.564324 10.383414 9.518040 8.774142 41 H 7.452864 8.249879 8.165897 7.306606 6.442626 42 H 4.060841 5.011503 5.103500 4.177005 2.931619 43 H 4.391983 5.617631 6.104352 5.447401 4.159513 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.793675 2.425481 0.000000 24 C 3.527812 2.222168 1.392762 0.000000 25 C 4.798736 3.597925 2.544073 1.468298 0.000000 26 C 6.015368 4.722245 3.012504 2.501695 1.397113 27 C 7.208143 5.974691 4.393173 3.767572 2.414581 28 C 7.398639 6.315927 5.202708 4.255584 2.787501 29 C 6.453188 5.531301 4.952763 3.747542 2.414461 30 C 5.091316 4.150266 3.779561 2.472148 1.397651 31 C 8.775978 7.727994 6.605748 5.683723 4.215656 32 H 6.483438 7.727960 9.833637 9.944389 11.271183 33 H 4.653913 5.333427 6.746655 7.322654 8.772072 34 H 3.866933 4.577223 6.213445 6.550994 7.915311 35 H 5.999172 7.045128 9.116274 8.855914 9.879654 36 H 1.080493 2.085920 4.455652 3.866039 4.915661 37 H 4.836454 3.484154 1.076955 2.223689 2.928877 38 H 6.197177 4.835818 2.706727 2.735118 2.157627 39 H 8.142068 6.862614 5.047644 4.641449 3.395056 40 H 6.930711 6.169788 5.894543 4.613053 3.395227 41 H 4.456349 3.755463 4.047442 2.657422 2.139827 42 H 2.695818 3.897794 6.110159 5.919051 7.109615 43 H 2.833097 3.577476 5.319550 5.504431 6.824493 26 27 28 29 30 26 C 0.000000 27 C 1.382022 0.000000 28 C 2.404042 1.397492 0.000000 29 C 2.782838 2.421159 1.397678 0.000000 30 C 2.410376 2.783310 2.404261 1.381742 0.000000 31 C 3.708857 2.445753 1.428157 2.448194 3.710425 32 H 12.435286 13.668744 13.850003 12.820171 11.500736 33 H 9.647427 10.996081 11.533886 10.819143 9.446566 34 H 8.922518 10.197894 10.571141 9.742745 8.401241 35 H 11.125435 12.142479 12.048388 10.912623 9.775030 36 H 6.239738 7.306052 7.292040 6.200287 4.906159 37 H 2.878884 4.208805 5.252328 5.286712 4.298925 38 H 1.080695 2.125208 3.377272 3.863442 3.396058 39 H 2.142027 1.080062 2.149692 3.398429 3.863348 40 H 3.863004 3.398344 2.149687 1.080189 2.141897 41 H 3.384159 3.863020 3.387897 2.142045 1.079810 42 H 8.306955 9.453784 9.565324 8.549955 7.267196 43 H 7.827258 9.079456 9.443456 8.635704 7.310720 31 32 33 34 35 31 C 0.000000 32 H 15.200547 0.000000 33 H 12.953351 4.152037 0.000000 34 H 11.955300 4.960931 3.559166 0.000000 35 H 13.250280 5.575903 7.023543 4.254335 0.000000 36 H 8.606510 6.628862 5.417395 4.505787 5.822959 37 H 6.583059 10.696674 7.377575 6.956357 10.033142 38 H 4.568980 12.464732 9.390114 8.838465 11.407128 39 H 2.663520 14.570513 11.726223 11.011570 13.108717 40 H 2.667009 13.134233 11.431809 10.255660 11.027637 41 H 4.587230 10.723888 8.990722 7.845969 8.912985 42 H 10.886415 4.573895 3.830071 4.516612 6.137460 43 H 10.818443 5.148610 2.784522 4.423661 7.181921 36 37 38 39 40 36 H 0.000000 37 H 5.529843 0.000000 38 H 6.592716 2.210444 0.000000 39 H 8.304759 4.653397 2.449495 0.000000 40 H 6.521208 6.307559 4.943575 4.288181 0.000000 41 H 4.095043 4.776096 4.284039 4.943075 2.476325 42 H 2.679643 7.083294 8.472477 10.382576 8.888076 43 H 3.386477 6.145432 7.774605 9.896390 9.167202 41 42 43 41 H 0.000000 42 H 6.529696 0.000000 43 H 6.794844 1.780394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3367598 0.0584597 0.0557288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33539 -24.89910 -24.89779 -19.36676 -14.57270 Alpha occ. eigenvalues -- -14.51749 -14.50457 -14.49073 -14.47136 -10.42506 Alpha occ. eigenvalues -- -10.41298 -10.40004 -10.39357 -10.39088 -10.38637 Alpha occ. eigenvalues -- -10.37471 -10.37452 -10.37364 -10.37039 -10.35929 Alpha occ. eigenvalues -- -10.35792 -10.35232 -10.35228 -10.34843 -10.34668 Alpha occ. eigenvalues -- -10.34519 -10.33884 -10.32837 -10.32105 -10.30403 Alpha occ. eigenvalues -- -8.12192 -6.05849 -6.05501 -6.05285 -1.26027 Alpha occ. eigenvalues -- -1.25300 -1.11980 -1.10895 -1.03375 -0.94672 Alpha occ. eigenvalues -- -0.93987 -0.91978 -0.90302 -0.87835 -0.86647 Alpha occ. eigenvalues -- -0.86490 -0.83680 -0.80550 -0.80261 -0.77767 Alpha occ. eigenvalues -- -0.76942 -0.74719 -0.69789 -0.68816 -0.66174 Alpha occ. eigenvalues -- -0.65730 -0.64223 -0.63624 -0.62795 -0.61702 Alpha occ. eigenvalues -- -0.60403 -0.59474 -0.57700 -0.56914 -0.55781 Alpha occ. eigenvalues -- -0.54912 -0.54182 -0.52903 -0.52168 -0.51703 Alpha occ. eigenvalues -- -0.50241 -0.49230 -0.48857 -0.48396 -0.48086 Alpha occ. eigenvalues -- -0.47676 -0.46821 -0.46429 -0.45751 -0.45652 Alpha occ. eigenvalues -- -0.44666 -0.44598 -0.44042 -0.43572 -0.43312 Alpha occ. eigenvalues -- -0.42757 -0.41023 -0.40741 -0.39703 -0.39379 Alpha occ. eigenvalues -- -0.38823 -0.38544 -0.38192 -0.37023 -0.35753 Alpha occ. eigenvalues -- -0.34975 -0.34551 -0.34170 -0.33319 -0.32823 Alpha occ. eigenvalues -- -0.30726 -0.29894 -0.29710 -0.28351 -0.27706 Alpha occ. eigenvalues -- -0.27244 -0.25176 -0.19834 Alpha virt. eigenvalues -- -0.15575 -0.07224 -0.02468 -0.01394 0.00402 Alpha virt. eigenvalues -- 0.00829 0.01564 0.01658 0.03924 0.04039 Alpha virt. eigenvalues -- 0.06118 0.06756 0.08179 0.10373 0.10695 Alpha virt. eigenvalues -- 0.10984 0.11717 0.12840 0.14281 0.14479 Alpha virt. eigenvalues -- 0.14956 0.15450 0.16063 0.17047 0.17232 Alpha virt. eigenvalues -- 0.17917 0.18040 0.18090 0.18691 0.19534 Alpha virt. eigenvalues -- 0.20086 0.20773 0.21068 0.22259 0.22775 Alpha virt. eigenvalues -- 0.23650 0.24365 0.25393 0.26175 0.27515 Alpha virt. eigenvalues -- 0.27811 0.28918 0.29870 0.30479 0.31417 Alpha virt. eigenvalues -- 0.32457 0.33247 0.34442 0.34898 0.35449 Alpha virt. eigenvalues -- 0.36476 0.37385 0.39109 0.40501 0.40920 Alpha virt. eigenvalues -- 0.41809 0.44109 0.44879 0.45345 0.46908 Alpha virt. eigenvalues -- 0.47850 0.48721 0.49472 0.49814 0.50187 Alpha virt. eigenvalues -- 0.50586 0.51606 0.52355 0.53135 0.53390 Alpha virt. eigenvalues -- 0.53653 0.54322 0.54940 0.55227 0.55900 Alpha virt. eigenvalues -- 0.56216 0.56590 0.57230 0.57676 0.57787 Alpha virt. eigenvalues -- 0.58613 0.59475 0.59870 0.60130 0.60335 Alpha virt. eigenvalues -- 0.61299 0.61653 0.62544 0.62619 0.63067 Alpha virt. eigenvalues -- 0.64097 0.64479 0.65199 0.66348 0.66722 Alpha virt. eigenvalues -- 0.67021 0.67237 0.67411 0.67977 0.68913 Alpha virt. eigenvalues -- 0.70615 0.70804 0.71492 0.71811 0.72736 Alpha virt. eigenvalues -- 0.72980 0.73031 0.73878 0.74823 0.76090 Alpha virt. eigenvalues -- 0.76642 0.76996 0.77530 0.77784 0.78553 Alpha virt. eigenvalues -- 0.78997 0.79195 0.79888 0.80187 0.81099 Alpha virt. eigenvalues -- 0.82043 0.82708 0.83085 0.83701 0.84411 Alpha virt. eigenvalues -- 0.84767 0.85061 0.85719 0.86405 0.86898 Alpha virt. eigenvalues -- 0.87281 0.87885 0.88607 0.88702 0.89056 Alpha virt. eigenvalues -- 0.90115 0.90511 0.90657 0.91783 0.92784 Alpha virt. eigenvalues -- 0.93178 0.94069 0.94532 0.95370 0.96323 Alpha virt. eigenvalues -- 0.97824 0.99002 0.99167 1.00361 1.01456 Alpha virt. eigenvalues -- 1.01680 1.02984 1.04329 1.05139 1.06230 Alpha virt. eigenvalues -- 1.07656 1.10426 1.10829 1.11715 1.13221 Alpha virt. eigenvalues -- 1.13494 1.15563 1.16308 1.16985 1.18031 Alpha virt. eigenvalues -- 1.19457 1.21167 1.21851 1.22668 1.22962 Alpha virt. eigenvalues -- 1.23726 1.24566 1.24986 1.25465 1.27212 Alpha virt. eigenvalues -- 1.27930 1.29541 1.30076 1.30548 1.31316 Alpha virt. eigenvalues -- 1.32076 1.33598 1.35031 1.35755 1.36081 Alpha virt. eigenvalues -- 1.36176 1.36785 1.37124 1.37641 1.38453 Alpha virt. eigenvalues -- 1.39008 1.40454 1.41527 1.42582 1.43385 Alpha virt. eigenvalues -- 1.43828 1.44576 1.46199 1.47257 1.47583 Alpha virt. eigenvalues -- 1.47637 1.49119 1.49886 1.50317 1.51041 Alpha virt. eigenvalues -- 1.52026 1.53099 1.53440 1.54338 1.56495 Alpha virt. eigenvalues -- 1.58041 1.59362 1.61629 1.62555 1.63473 Alpha virt. eigenvalues -- 1.66747 1.67014 1.68633 1.70226 1.71735 Alpha virt. eigenvalues -- 1.72665 1.74425 1.75846 1.76005 1.76796 Alpha virt. eigenvalues -- 1.77300 1.78188 1.78965 1.79527 1.80585 Alpha virt. eigenvalues -- 1.82132 1.82367 1.83372 1.84215 1.84662 Alpha virt. eigenvalues -- 1.85504 1.87243 1.88137 1.88669 1.88704 Alpha virt. eigenvalues -- 1.89476 1.90757 1.91199 1.91843 1.91941 Alpha virt. eigenvalues -- 1.92642 1.92975 1.94690 1.95847 1.95885 Alpha virt. eigenvalues -- 1.95965 1.96517 1.97147 1.98447 1.99663 Alpha virt. eigenvalues -- 1.99837 2.00840 2.01720 2.02716 2.03181 Alpha virt. eigenvalues -- 2.04076 2.05177 2.05705 2.06193 2.06885 Alpha virt. eigenvalues -- 2.07926 2.09072 2.10066 2.10563 2.11151 Alpha virt. eigenvalues -- 2.12549 2.13772 2.15334 2.16566 2.16801 Alpha virt. eigenvalues -- 2.19131 2.19776 2.21266 2.22935 2.24045 Alpha virt. eigenvalues -- 2.24106 2.24729 2.26009 2.26953 2.27306 Alpha virt. eigenvalues -- 2.27717 2.29877 2.30223 2.30547 2.31449 Alpha virt. eigenvalues -- 2.32130 2.32252 2.34605 2.35725 2.36306 Alpha virt. eigenvalues -- 2.37508 2.38225 2.38712 2.39184 2.39622 Alpha virt. eigenvalues -- 2.41334 2.42545 2.43109 2.43807 2.44494 Alpha virt. eigenvalues -- 2.46447 2.46652 2.47823 2.48265 2.49185 Alpha virt. eigenvalues -- 2.49778 2.50990 2.51534 2.52600 2.52876 Alpha virt. eigenvalues -- 2.54400 2.55030 2.56517 2.57990 2.59089 Alpha virt. eigenvalues -- 2.59763 2.60314 2.61276 2.62708 2.62875 Alpha virt. eigenvalues -- 2.63450 2.64045 2.64252 2.65197 2.66015 Alpha virt. eigenvalues -- 2.66657 2.67405 2.69284 2.69869 2.70719 Alpha virt. eigenvalues -- 2.71536 2.73842 2.75862 2.76400 2.77815 Alpha virt. eigenvalues -- 2.79860 2.82040 2.82196 2.82624 2.82710 Alpha virt. eigenvalues -- 2.84061 2.87127 2.88617 2.89997 2.93208 Alpha virt. eigenvalues -- 2.94892 2.95539 2.96662 2.97904 3.03592 Alpha virt. eigenvalues -- 3.04413 3.05970 3.07261 3.09202 3.12051 Alpha virt. eigenvalues -- 3.14081 3.15672 3.17777 3.18100 3.20646 Alpha virt. eigenvalues -- 3.24375 3.25787 3.29670 3.32176 3.34899 Alpha virt. eigenvalues -- 3.37922 3.40255 3.40950 3.43371 3.43712 Alpha virt. eigenvalues -- 3.48493 3.50295 3.50660 3.56614 3.66438 Alpha virt. eigenvalues -- 3.81391 3.82124 3.92386 4.02531 4.04338 Alpha virt. eigenvalues -- 4.04664 4.09169 4.10390 4.11326 4.12840 Alpha virt. eigenvalues -- 4.14084 4.16141 4.17577 4.21239 4.23762 Alpha virt. eigenvalues -- 4.27455 4.32161 4.32812 4.38183 4.39877 Alpha virt. eigenvalues -- 4.40406 4.41408 4.45655 4.51242 4.60614 Alpha virt. eigenvalues -- 4.63597 4.69674 4.76892 4.88560 5.24369 Alpha virt. eigenvalues -- 5.54795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274809 -0.000000 -0.000003 0.021633 0.000278 0.000000 2 F -0.000000 9.102480 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.140618 0.000012 0.000001 -0.000000 4 O 0.021633 0.000000 0.000012 8.210346 0.285148 -0.000053 5 H 0.000278 -0.000000 0.000001 0.285148 0.397436 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000053 0.000006 6.740552 7 N -0.000000 0.000000 0.000010 0.000149 0.000004 -0.065478 8 N -0.000022 -0.000000 -0.000630 -0.003273 -0.000184 -0.075946 9 N -0.077519 -0.000000 -0.000006 0.000245 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000026 0.000001 0.000002 0.451897 12 C 0.000003 -0.000000 -0.000017 0.003076 -0.000415 0.510321 13 C -0.000121 0.000000 -0.002319 -0.066968 0.008747 0.006048 14 C -0.002530 -0.000020 -0.002046 0.193862 -0.025421 -0.000093 15 C 0.000913 0.004414 -0.064430 -0.035735 -0.005465 -0.000234 16 C -0.000033 -0.041766 0.002083 -0.004894 0.004427 -0.000490 17 C -0.000011 0.276334 0.000104 0.000967 -0.000046 -0.000068 18 C 0.000001 -0.043029 0.001858 -0.000008 -0.000036 0.000000 19 C -0.000003 0.004122 -0.039032 -0.000086 0.000011 0.000004 20 C -0.000075 0.000062 0.245494 0.002667 0.000458 0.000032 21 C -0.076565 0.000000 -0.002766 -0.055815 -0.004240 -0.000002 22 C 0.271660 0.000000 0.000866 -0.008216 0.001616 0.000000 23 C 0.302570 0.000000 0.000000 0.000612 -0.000184 0.000000 24 C -0.069427 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002387 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000150 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000164 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.042884 33 H 0.000024 0.000000 0.000000 0.005019 -0.000203 -0.030758 34 H -0.000085 -0.001011 -0.000015 0.007308 0.001042 0.000050 35 H -0.000000 -0.000034 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004659 -0.000000 0.018376 0.002833 -0.000052 -0.000000 37 H -0.028573 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000019 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000105 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012284 0.003001 -0.000219 -0.000192 43 H 0.000886 -0.000000 0.000173 -0.001821 -0.000318 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000022 -0.077519 -0.000000 -0.000000 0.000003 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F 0.000010 -0.000630 -0.000006 0.000000 0.000026 -0.000017 4 O 0.000149 -0.003273 0.000245 0.000000 0.000001 0.003076 5 H 0.000004 -0.000184 0.000009 0.000000 0.000002 -0.000415 6 N -0.065478 -0.075946 -0.000000 0.000000 0.451897 0.510321 7 N 6.786222 0.275228 -0.000000 0.000000 0.470094 -0.103260 8 N 0.275228 6.752548 0.000000 0.000000 -0.111457 0.368905 9 N -0.000000 0.000000 6.930110 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.691568 0.000000 0.000000 11 C 0.470094 -0.111457 0.000000 0.000000 4.676776 -0.118879 12 C -0.103260 0.368905 0.000000 0.000000 -0.118879 4.683964 13 C -0.051844 0.247500 -0.000024 0.000000 0.009291 -0.043780 14 C -0.002783 -0.045182 0.002850 -0.000000 -0.000094 -0.000898 15 C 0.000060 -0.010724 -0.000087 -0.000000 0.000566 -0.000253 16 C -0.001183 0.004241 0.000000 0.000000 0.000530 0.003417 17 C 0.000176 -0.000211 -0.000000 0.000000 0.000393 0.000005 18 C -0.000161 0.000058 0.000000 0.000000 0.000002 0.000005 19 C 0.000120 -0.000294 -0.000001 0.000000 0.000001 -0.000034 20 C 0.004596 -0.002861 -0.000025 0.000000 0.000043 -0.000014 21 C -0.000144 0.005085 -0.047778 0.000000 -0.000009 0.000377 22 C -0.000001 -0.000023 0.383971 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.113917 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.460190 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064169 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005357 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000031 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.097293 0.000000 0.000000 29 C -0.000000 0.000000 0.000683 0.000035 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010768 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.891752 0.000000 0.000000 32 H -0.049774 0.005743 -0.000000 0.000000 0.403535 0.006081 33 H 0.003339 -0.045340 -0.000000 0.000000 0.005546 0.390996 34 H -0.000063 0.000067 0.000000 0.000000 -0.000032 0.001167 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000078 0.000346 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004329 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000017 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000569 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000535 -0.000000 0.000000 41 H -0.000000 0.000000 0.016306 -0.000000 0.000000 0.000000 42 H 0.004687 -0.028259 0.000001 0.000000 -0.000046 0.004176 43 H 0.002779 -0.036126 -0.000019 0.000000 -0.000245 -0.000580 13 14 15 16 17 18 1 S -0.000121 -0.002530 0.000913 -0.000033 -0.000011 0.000001 2 F 0.000000 -0.000020 0.004414 -0.041766 0.276334 -0.043029 3 F -0.002319 -0.002046 -0.064430 0.002083 0.000104 0.001858 4 O -0.066968 0.193862 -0.035735 -0.004894 0.000967 -0.000008 5 H 0.008747 -0.025421 -0.005465 0.004427 -0.000046 -0.000036 6 N 0.006048 -0.000093 -0.000234 -0.000490 -0.000068 0.000000 7 N -0.051844 -0.002783 0.000060 -0.001183 0.000176 -0.000161 8 N 0.247500 -0.045182 -0.010724 0.004241 -0.000211 0.000058 9 N -0.000024 0.002850 -0.000087 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009291 -0.000094 0.000566 0.000530 0.000393 0.000002 12 C -0.043780 -0.000898 -0.000253 0.003417 0.000005 0.000005 13 C 4.990306 0.347709 -0.083055 -0.007977 -0.000012 -0.000065 14 C 0.347709 4.997196 0.221924 -0.044027 0.004596 -0.000287 15 C -0.083055 0.221924 5.302925 0.427341 -0.018269 -0.016893 16 C -0.007977 -0.044027 0.427341 5.196721 0.485008 -0.084631 17 C -0.000012 0.004596 -0.018269 0.485008 4.510121 0.496821 18 C -0.000065 -0.000287 -0.016893 -0.084631 0.496821 5.048076 19 C 0.001001 0.008756 -0.068225 -0.062207 -0.016921 0.473856 20 C 0.002382 -0.042298 0.473266 -0.041093 -0.026910 -0.053610 21 C -0.075015 0.369204 -0.071364 0.001192 0.000065 -0.000154 22 C -0.000827 -0.024612 0.001315 0.000139 -0.000005 -0.000003 23 C -0.000001 0.000052 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000166 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000144 0.000001 0.000002 0.000009 0.000006 0.000005 33 H 0.002078 -0.000468 0.000153 0.000084 -0.000000 0.000000 34 H -0.000775 -0.009860 -0.047825 0.354952 -0.014069 0.006659 35 H 0.000001 0.000013 0.000584 0.005745 -0.043159 0.362817 36 H -0.001881 -0.024766 -0.009975 -0.000243 0.000012 -0.000017 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.371565 -0.028341 -0.006744 -0.000000 0.000013 -0.000011 43 H 0.381110 -0.039987 0.006353 0.000045 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000075 -0.076565 0.271660 0.302570 -0.069427 2 F 0.004122 0.000062 0.000000 0.000000 0.000000 0.000000 3 F -0.039032 0.245494 -0.002766 0.000866 0.000000 -0.000000 4 O -0.000086 0.002667 -0.055815 -0.008216 0.000612 0.000027 5 H 0.000011 0.000458 -0.004240 0.001616 -0.000184 -0.000003 6 N 0.000004 0.000032 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000120 0.004596 -0.000144 -0.000001 -0.000000 -0.000000 8 N -0.000294 -0.002861 0.005085 -0.000023 -0.000000 -0.000000 9 N -0.000001 -0.000025 -0.047778 0.383971 -0.113917 0.460190 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000001 0.000043 -0.000009 -0.000000 0.000000 -0.000000 12 C -0.000034 -0.000014 0.000377 -0.000003 -0.000000 0.000000 13 C 0.001001 0.002382 -0.075015 -0.000827 -0.000001 0.000004 14 C 0.008756 -0.042298 0.369204 -0.024612 0.000052 -0.000166 15 C -0.068225 0.473266 -0.071364 0.001315 0.000008 0.000004 16 C -0.062207 -0.041093 0.001192 0.000139 -0.000001 0.000000 17 C -0.016921 -0.026910 0.000065 -0.000005 -0.000000 0.000000 18 C 0.473856 -0.053610 -0.000154 -0.000003 -0.000000 -0.000000 19 C 5.291775 0.567272 0.001577 -0.000015 0.000000 0.000000 20 C 0.567272 4.554007 -0.001793 0.000269 0.000000 0.000001 21 C 0.001577 -0.001793 5.214237 0.449983 0.005331 0.004641 22 C -0.000015 0.000269 0.449983 5.002798 -0.057528 -0.060681 23 C 0.000000 0.000000 0.005331 -0.057528 5.451226 0.461350 24 C 0.000000 0.000001 0.004641 -0.060681 0.461350 4.692670 25 C 0.000000 0.000000 -0.000222 0.012389 -0.070537 0.330618 26 C -0.000000 0.000000 0.000004 -0.000069 -0.018689 -0.044710 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000126 0.006494 28 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000821 29 C -0.000000 -0.000000 -0.000000 -0.000017 -0.000232 0.006977 30 C -0.000000 -0.000000 -0.000023 -0.000115 0.012113 -0.038742 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 32 H 0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000010 0.000045 0.000000 0.000000 0.000000 34 H 0.000017 0.003703 0.000620 -0.000018 -0.000000 -0.000000 35 H -0.032255 0.003046 0.000003 -0.000000 0.000000 0.000000 36 H 0.000212 0.000469 0.347789 -0.025114 0.000053 0.000454 37 H 0.000000 0.000000 -0.000092 0.002487 0.358323 -0.005471 38 H -0.000000 0.000000 0.000000 -0.000004 0.004656 -0.012146 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000187 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000183 41 H -0.000000 -0.000000 -0.000045 -0.000304 0.000617 -0.012635 42 H 0.000141 0.001777 -0.000498 0.000134 0.000000 0.000000 43 H -0.000002 -0.000018 -0.001702 0.000941 -0.000001 -0.000001 25 26 27 28 29 30 1 S 0.002387 0.000150 -0.000000 -0.000001 0.000014 0.000164 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064169 0.005357 -0.000124 -0.000006 0.000683 -0.010768 10 N 0.000015 -0.000094 -0.000031 -0.097293 0.000035 -0.000092 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000222 0.000004 -0.000000 0.000000 -0.000000 -0.000023 22 C 0.012389 -0.000069 0.000002 0.000001 -0.000017 -0.000115 23 C -0.070537 -0.018689 0.000126 -0.000001 -0.000232 0.012113 24 C 0.330618 -0.044710 0.006494 0.000821 0.006977 -0.038742 25 C 4.843947 0.539166 -0.025282 -0.023188 -0.028524 0.496750 26 C 0.539166 4.933547 0.511865 -0.037512 -0.047917 -0.067717 27 C -0.025282 0.511865 4.823021 0.540235 -0.031105 -0.046696 28 C -0.023188 -0.037512 0.540235 4.892155 0.533885 -0.034647 29 C -0.028524 -0.047917 -0.031105 0.533885 4.847970 0.491419 30 C 0.496750 -0.067717 -0.046696 -0.034647 0.491419 4.953381 31 C 0.001331 0.005377 -0.039630 0.240124 -0.039906 0.004952 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.006078 0.002608 0.000102 0.000001 0.000002 -0.000212 38 H -0.037288 0.369815 -0.031523 0.003684 0.000543 0.004837 39 H 0.003002 -0.029559 0.377323 -0.038679 0.004229 0.000585 40 H 0.003120 0.000542 0.004291 -0.039931 0.378378 -0.029237 41 H -0.039328 0.004754 0.000480 0.003715 -0.033824 0.375806 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000024 -0.000085 -0.000000 0.004659 2 F 0.000000 -0.000000 0.000000 -0.001011 -0.000034 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018376 4 O 0.000000 0.000000 0.005019 0.007308 -0.000000 0.002833 5 H 0.000000 0.000000 -0.000203 0.001042 -0.000000 -0.000052 6 N 0.000000 -0.042884 -0.030758 0.000050 0.000000 -0.000000 7 N 0.000000 -0.049774 0.003339 -0.000063 -0.000001 -0.000014 8 N 0.000000 0.005743 -0.045340 0.000067 -0.000000 0.000078 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000346 10 N 0.891752 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403535 0.005546 -0.000032 0.000000 -0.000000 12 C 0.000000 0.006081 0.390996 0.001167 -0.000000 -0.000005 13 C 0.000000 -0.000144 0.002078 -0.000775 0.000001 -0.001881 14 C 0.000000 0.000001 -0.000468 -0.009860 0.000013 -0.024766 15 C -0.000000 0.000002 0.000153 -0.047825 0.000584 -0.009975 16 C -0.000000 0.000009 0.000084 0.354952 0.005745 -0.000243 17 C -0.000000 0.000006 -0.000000 -0.014069 -0.043159 0.000012 18 C -0.000000 0.000005 0.000000 0.006659 0.362817 -0.000017 19 C 0.000000 0.000001 -0.000000 0.000017 -0.032255 0.000212 20 C 0.000000 0.000000 -0.000010 0.003703 0.003046 0.000469 21 C 0.000000 -0.000000 0.000045 0.000620 0.000003 0.347789 22 C 0.000000 -0.000000 0.000000 -0.000018 -0.000000 -0.025114 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000454 25 C 0.001331 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005377 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039630 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240124 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039906 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.004952 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.694472 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.538848 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.512216 0.000131 0.000000 -0.000001 34 H -0.000000 0.000000 0.000131 0.568542 -0.000145 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000145 0.570535 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.495590 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000226 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006207 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006392 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000086 42 H 0.000000 -0.000022 -0.000096 -0.000002 -0.000000 0.000784 43 H 0.000000 0.000006 0.001190 -0.000008 -0.000000 0.000049 37 38 39 40 41 42 1 S -0.028573 0.000019 -0.000000 -0.000000 0.000105 -0.000021 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012284 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003001 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000219 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000192 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004687 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028259 9 N 0.004329 0.000017 0.000001 -0.000003 0.016306 0.000001 10 N 0.000000 -0.000001 0.000569 0.000535 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000046 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004176 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371565 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028341 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006744 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000141 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001777 21 C -0.000092 0.000000 0.000000 -0.000000 -0.000045 -0.000498 22 C 0.002487 -0.000004 -0.000000 0.000000 -0.000304 0.000134 23 C 0.358323 0.004656 0.000006 0.000001 0.000617 0.000000 24 C -0.005471 -0.012146 -0.000187 -0.000183 -0.012635 0.000000 25 C -0.006078 -0.037288 0.003002 0.003120 -0.039328 0.000000 26 C 0.002608 0.369815 -0.029559 0.000542 0.004754 0.000000 27 C 0.000102 -0.031523 0.377323 0.004291 0.000480 -0.000000 28 C 0.000001 0.003684 -0.038679 -0.039931 0.003715 0.000000 29 C 0.000002 0.000543 0.004229 0.378378 -0.033824 -0.000000 30 C -0.000212 0.004837 0.000585 -0.029237 0.375806 -0.000000 31 C 0.000000 -0.000226 -0.006207 -0.006392 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000086 0.000784 37 H 0.481187 0.002616 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002616 0.574528 -0.004910 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004910 0.547442 -0.000139 0.000015 0.000000 40 H 0.000000 0.000016 -0.000139 0.545624 -0.004616 0.000000 41 H -0.000010 -0.000139 0.000015 -0.004616 0.539519 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506516 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017970 43 1 S 0.000886 2 F -0.000000 3 F 0.000173 4 O -0.001821 5 H -0.000318 6 N 0.000088 7 N 0.002779 8 N -0.036126 9 N -0.000019 10 N 0.000000 11 C -0.000245 12 C -0.000580 13 C 0.381110 14 C -0.039987 15 C 0.006353 16 C 0.000045 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C -0.000018 21 C -0.001702 22 C 0.000941 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001190 34 H -0.000008 35 H -0.000000 36 H 0.000049 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017970 43 H 0.538636 Mulliken charges: 1 1 S 0.374714 2 F -0.301549 3 F -0.310631 4 O -0.560038 5 H 0.337600 6 N -0.492799 7 N -0.272756 8 N -0.298919 9 N -0.489968 10 N -0.486963 11 C 0.212062 12 C 0.295647 13 C -0.032931 14 C 0.147716 15 C -0.000549 16 C -0.197389 17 C 0.345060 18 C -0.191254 19 C -0.129792 20 C 0.309163 21 C -0.061926 22 C 0.048985 23 C -0.335953 24 C 0.280099 25 C 0.061902 26 C -0.126918 27 C -0.089548 28 C 0.056638 29 C -0.082611 30 C -0.111751 31 C 0.254545 32 H 0.138712 33 H 0.156181 34 H 0.129676 35 H 0.132860 36 H 0.190322 37 H 0.188783 38 H 0.125505 39 H 0.146509 40 H 0.147993 41 H 0.149693 42 H 0.177340 43 H 0.166541 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.374714 2 F -0.301549 3 F -0.310631 4 O -0.222438 6 N -0.492799 7 N -0.272756 8 N -0.298919 9 N -0.489968 10 N -0.486963 11 C 0.350774 12 C 0.451827 13 C 0.310950 14 C 0.147716 15 C -0.000549 16 C -0.067712 17 C 0.345060 18 C -0.058394 19 C -0.129792 20 C 0.309163 21 C 0.128396 22 C 0.048985 23 C -0.147170 24 C 0.280099 25 C 0.061902 26 C -0.001414 27 C 0.056961 28 C 0.056638 29 C 0.065382 30 C 0.037942 31 C 0.254545 Electronic spatial extent (au): = 101749.9075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2546 Y= -7.2316 Z= 4.1194 Tot= 8.3265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.2762 YY= -281.3148 ZZ= -198.6722 XY= -7.4759 XZ= 32.2249 YZ= -39.6102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.8115 YY= -61.2270 ZZ= 21.4155 XY= -7.4759 XZ= 32.2249 YZ= -39.6102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1130.7508 YYY= -5216.3247 ZZZ= -5164.6419 XYY= -506.4350 XXY= -1382.0337 XXZ= -1161.3347 XZZ= 3.3301 YZZ= -2307.9123 YYZ= -1966.8118 XYZ= 170.2547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7468.7849 YYYY= -75847.9987 ZZZZ= -107558.8704 XXXY= -8281.2606 XXXZ= -5420.8705 YYYX= -9925.1643 YYYZ= -36611.8435 ZZZX= -1437.0979 ZZZY= -50290.6859 XXYY= -12240.4336 XXZZ= -12536.1542 YYZZ= -34802.0109 XXYZ= -9048.6801 YYXZ= -1015.5915 ZZXY= -267.4242 N-N= 2.823507689056D+03 E-N=-9.755823436113D+03 KE= 1.743635147468D+03 A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 2 13:35:30 2023. Job cpu time: 1 days 17 hours 45 minutes 6.6 seconds. Elapsed time: 0 days 10 hours 27 minutes 5.1 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 24 Scr= 1